# 2004 Publications Resulting from the Use of NERSC Resources

On their Allocation Year 2005 ERCAP Request Forms Principal Investigators reported 1,270 refereed publications (published or submitted) for the preceding 12 months, based on using, at least in part, NERSC resources.

## A

**PI Musa Ahmed**

M. Hochlaf. "Theoretical spectroscopy of tetratomic molecules". Trends in Chemical Physics, (2004), in press (invited review).

M. Hochlaf, J. Palaudoux and A. Ben Houria. "Theoretical spectroscopy of molecular dications". Transworld Research World. In press (invited review).

M. Hochlaf. "Ab initio investigations of CS2+ for internal energies lower than 10 eV". J. Phys. B 37, 595 (2004).

F. Richter, M. Hochlaf, P. Rosmus, F. Gatti and H.-D. Meyer. "A study of the mode-selective trans-cis isomerisation in HONO using ab initio methodology". J. Chem. Phys. 120, 1306 (2004).

M. Hochlaf and J. H. D. Eland. "A theoretical and experimental study of the SO22+ dication". J. Chem. Phys. 120, 6449 (2004).

J. H. D. Eland, M. Hochlaf, G. C. King, P. S. Kreynin, R. LeRoy, I. R. McNab and J. M. Robbe. "Photo double ionization of CO: comparison of theory with experiment". J. Phys. B 37, 3197 (2004).

M. Hochlaf, K.-M. Weitzel and C. Y. Ng. "Vacuum ultraviolet pulsed field ionization-photoelectron study of H2S in the energy range of 10-17 eV". J. Chem. Phys.120, 6944 (2004).

X.-M. Qian, K.-C. Lau, G. Z. He, C. Y. Ng and M. Hochlaf. "Vacuum Ultraviolet Pulsed field ionization study of ND3: accurate thermochemistry for the ND2/ND2+ and ND3/ND3+ system". J. Chem. Phys. 120, 8476 (2004).

P. Palaudoux and M. Hochlaf. "Theoretical investigations of the N2H2+ cation and of its reactivity" J. Chem. Phys. 121, 1782 (2004). M. Hochlaf. "Ion-molecule reactions: Theoretical studies of the [N2 + CO]+ system". J. Phys. Chem. A, (2004) (in press)

**PI Mowfak Al-Jassim**

Y. Yan and M.M. Al-Jassim Adsorption of water molecules on the CdTe(001) surface Surface Science (submitted).

Y. Yan, M.M. Al-Jassim, and K.M. Jones Atomic structure and effects of double-positioning twins in CdTe J. Appl. Phys. (accepted).

Y. Yan, G.M. Dalpian, M.M. Al-Jassim, and Su-Huai Wei Energetics and electronic structure of stacking faults in ZnO Phys. Rev. B (submitted). Y. Yan and M.M. Al-Jassim Water adsorption on ZnO (11-20) surfaces. Surface Science (to be submitted).

**PI Robert Albers**

"Modeling Solid-Solid Phase Transformations: From Single Crystal to Polycrystal Behavior,'' R. C. Albers, R. Ahluwalia, T. Lookman, and A. Saxena, accepted for publication in Computational and Applied Mathematics.

"Impurities Block the Alpha to Omega Martensitic Transformation in Titanium,'' R. G. Hennig, D. R. Trinkle, J. Bouchet, S. G. Srinivasan, R. C. Albers, and J. W. Wilkins, Submitted to Nature.

"Extended X-Ray Absorption Fine Structure Measurements of Laser-Shocks in Ti and V and Phase Transformation in Ti,'' B. Yaakobi, D. D. Meyerhofer, T. R. Boehly, J. J. Rehr, B. A. Remington, P. G. Allen, S. M. Pollaine, and R. C. Albers, Phys. Rev. Lett. 92, 95504 (2004).

"Charge and Dimensional Effects on the Properties of CaNiN,'' Michael Springborg and R. C. Albers, Phys. Rev. B. 69, 235115 (2004).

"Thermal Stabilization of the HCP Phase in Titanium,'' Sven P. Rudin, M. D. Jones, and R. C. Albers, Phys. Rev. B 69, 94117 (2004).

"New Pseudo-Phase Structure for Alpha-Pu,'' J. Bouchet, R. C. Albers, M. D. Jones, and G. Jomard, Phys. Rev. Lett. 92, 95503 (2004).

"Landau Theory for Shape Memory Polycrystals,'' R. Ahluwalia, T. Lookman, A. Saxena, and R. C. Albers, Acta Materialia 52, 209 (2004).

"Constitutive Response of Polycrystalline Shape Memory Alloys,'' A. Saxena, R. Ahluwalia, T. Lookman, and R. C. Albers, Materials Science Forum 426-432, 2255 (2003).

"A New Mechanism for the Alpha to Omega Martensitic Transformation in Pure Titanium,'' D. R. Trinkle, R. G. Hennig, S. G. Srinivasan, D. M. Hatch, M. D. Jones, H. T. Stokes, R. C. Albers, and J. W. Wilkins, Phys. Rev. Lett. 91, 025701, 2003.

**PI Greg Aldering**

"Photometry of SN~2002ic and Implications for the Progenitor Mass-Loss History" Wood-Vasey, W. M, Aldering, G., & Wang,~L. (2004), Astrophys. J., accepted for publication

"Type Ia supernova rate at a redshift of ~ 0.1,'' Blanc, G., Afonso, C., Alard, C., Albert, J.N., Aldering, G., Amadon, A., Andersen, J., Ansari, R., Aubourg, E., Balland, C., Bareyre, P., Beaulieu, J.P., Charlot, X., Conley, A., Coutures, C., Dahlen, T., Derue, F., Fan, X., Ferlet, R., Folatelli, G., Fouque, P., Garavini, G., Glicenstein, J.F., Goldman, B., Goobar, A., Gould, A., Graff, D., Gros, M., Haissinski, J., Hamadache, C., Hardin, D., Hook, I.M., deKat, J., Kent, S., Kim, A., Lasserre, T., LeGuillou, L., Lesquoy, E., Loup, C., Magneville, C., Marquette, J.B., Maurice, E., Maury, A., Milsztajn, A., Moniez, M., Mouchet, M., Newberg, H., Nobili, S., Palanque-Delabrouille, N., Perdereau, O., Prevot, L., Rahal, Y.R., Regnault, N., Rich, J., Ruiz-Lapuente, P., Spiro, M., Tisserand, P., Vidal-Madjar, A., Vigroux, L., Walton, N.A., Zylberajch, S. (2004), Astronomy & Astrophysics, 423, 881.

"Spectroscopic Observations and Analysis of the Peculiar SN~1999aa,'' Garavini, G., Folatelli, G., Goobar, A., Nobili,~S., Aldering, G. , Amadon, A., Amanullah, R., Astier, P., Balland, C., Blanc, G., Burns, M.~S., Conley, A., Dahlen, T., Deustua, S. E., Ellis, R., Fabbro, S., Fan, X., Frye, B., Gates, E. L., Gibbons, R., Goldhaber, G., Goldman, B., Groom, D. E., Haissinski, J., Hardin, D., Hook, I. M., Howell, D. A., Kasen, D., Kent, S., Kim, A. G., Knop, R. A., Lee, B. C., Lidman, C., Mendez, J., Miller, G. J., Moniez, M., Mourao, A., Newberg, H., Nugent, P. E., Pain, R., Perdereau, O., Perlmutter, S., Prasad, V., Quimby, R., Raux, J., Regnault, N., Rich, J., Richards, G. T., Ruiz-Lapuente, P., Sainton, G., Schaefer, B. E., Schahmaneche, K., Smith, E., Spadafora, A. L., Stanishev, V., Walton, N. A., Wang, L., Wood-Vasey., W. M. (2004), Astronomical. Journal, 128, 387.

"New Constraints on Omega_M, Omega_Lambda, and w from an Independent Set of 11 High-Redshift Supernovae Observed with the Hubble Space Telescope'', Knop, R. A., Aldering, G., Amanullah, R., Astier, P., Blanc, G., Burns, M. S., Conley, A., Deustua, S. E., Doi, M., Ellis, R., Fabbro, S., Folatelli, G., Fruchter, A. S., Garavini, G., Garmond, S., Garton, K., Gibbons, R., Goldhaber, G., Goobar, A., Groom, D. E., Hardin, D., Hook, I., Howell, D. A., Kim, A. G., Lee, B.~C., Lidman, C., Mendez, J., Nobili, S., Nugent, P. E., Pain, R., Panagia, N., Pennypacker, C. R., Perlmutter, S., Quimby, R., Raux, J., Regnault, N., Ruiz-Lapuente, P., Sainton, G., Schaefer, B., Schahmaneche, K., Smith, E., Spadafora, A. L., Stanishev, V., Sullivan, M., Walton, N. A., Wang, L., Wood-Vasey, W. M., & Yasuda, N., (2003), Astrophysical. Journal, 598, 102.

**PI Yoram Alhassid**

"Nuclear level statistics: extending the shell model theory to higher temperatures," Y. Alhassid, G.F. Bertsch, and L. Fang, Phys. Rev. C 68, 044322 (2003).

"Effects of spin and exchange interaction on the Coulomb-blockade peak statistics in quantum dots," Y. Alhassid and T. Rupp, Phys. Rev. Lett. 91, 056801 (2003).

"A universal Hamiltonian for a quantum dot in the presence of spin-orbit interaction," Y. Alhassid and T. Rupp, cond-mat/0312691 (2003).

"Spin of a quantum dot and conductance peak motion in parallel magnetic field," D. Huertas-Hernando and Y. Alhassid, cond-mat/0404619 (2004). "Disordered systems with interactions: induced two--body ensembles and the Hartree--Fock approach," Y. Alhassid, H.A. Weidenmuller, and A. Wobst, cond-mat/0406495 (2004).

**PI Paul Alivisatos**

Manna, L., Wang, L. W., Cingolani, R. & Alivisatos, A. P. First-principles Calculations of Unpassivated and Surfactant-passivated Bulk Surfaces of Wurtzite CdSe: a Model System for Studying the Anisotropic Growth of CdSe Nanocrystals. Physical Review B submitted (2004).

Puzder, A., Williamson, A. J., Zaitseva, N., Galli, G., Manna, L. & Alivisatos, A. P. First-Principles Simulations of the Interaction between CdSe Nanoparticles and Organic Molecules: Effects on Nanoparticle Growth. Nano Letters submitted (2004).

Milliron, D. J., Hughes, S. M., Cui, Y., Manna, L., Li, J. B., Wang, L. W. & Alivisatos, A. P. Colloidal nanocrystal heterostructures with linear and branched topology. Nature 430, 190-195 (2004).

J. B. Neaton, K. H. Khoo, C. D. Spataru, and S. G. Louie, "Electron transport and optical properties of nanostructures from first principles", submitted.

**PI David Alumbaugh**

Tompkins, M., Alumbaugh, D. L., Stanley, D., and Lu, X., 2004, Numerical analysis of near-borehole and anisotropic effects on the response of a new multi-component induction logging tool; Geophysics, 69, 140-151.

**PI Thomas Antonsen**

"Further developments for a particle in cell code for efficientlty modeling wakefield acceleration schemes" J. H. Cooley, T. M. Antonsen Jr., C. Huang, V. Decyk, S. Wang, E. S. Dodd, C. Ren, W. B. Mori, and T. Katsouleas, AIP Conference Proceedings 647, 232 (2002).

"Resonant heating of a cluster plasma by intense laser light", T. Taguchi, T. M. Antonsen Jr. H. M. Milchberg , Physical Review Letters 92 (20): Art. No. 205003 May 21 2004

**PI Jonathan Arons**

A. Spitkovsky and J. Arons, 2004, "Time-dependence in Relativistic Collisionless Shocks: Theory of the Variable "Wisps" in the Crab Nebula", ApJ, 603, 669

P. Demorest, R. Ramachandran, D.C. Backer, S. M. Ransom, V. Kaspi, J. Arons, A. Spitkovsky, 2004, "Orientations of Spin and Magnetic Dipole Axes of Pulsars in the J0737--3039

Binary Based on Polarimetry Observations at the Green Bank Telescope", submitted to ApJ Letters, astro-ph/0402025

V.M. Kaspi, S. M. Ransom, D.C. Backer, R. Ramachandran, P. Demorest, J. Arons, A. Spitkovsky, 2004, "Green Bank Telescope Observations of the Eclipse of Pulsar "A" in the Double Pulsar Binary PSR J0737-3039," accepter to ApJ Letters, astro-ph/0401614

**PI Cynthia Atherton**

Rotman, D.A., C.S. Atherton, D.J. Bergmann, P.J. Cameron-Smith, C.C.Chuang, P.S. Connell, J.E. Dignon, A. Franz, K.E. Grant, D.E. Kinnison, C.R. Molenkamp, D.D. Proctor, J.R. Tannahill, 2004: IMPACT, the LLNL 3D global atmospheric chemical transport model for the combined troposphere and stratosphere: Model description and analysis of ozone and other trace gases, J. Geophys. Res., 109 doi:10.1029/2002JD003155.

Marcy, T.P., D.W. Fahey, R.S. Gao, P.J. Popp, E.C. Richard, T.L. Thompson, K.H. Rosenlof, E.A. Ray, R.J. Salawitch, C.S. Atherton, D.J. Bergmann, B.A. Ridley, A.J. Weinheimer, M. Loewenstein, E.M. Weinstock, and M.J. Mahoney, 2004: Quantifying stratospheric ozone in the upper troposphere using in situ measurements of HCl, Science, 304, 261-265.

Penner, J.E., S.Y. Zhang, and C.C. Chuang, 2003: Soot and smoke aerosol may not warm climate, J. Geophys. Res., 108, 4657, doi:10.1029/2003JD003409.

Douglass, A.R., P.S. Connell, R.S. Stolarski, and S.E. Strahan,, 2004: Radicals and Reservoirs in the GMI Chemistry and Transport Model: Comparison to Measurements, J. Geophys. Res., Vol. 109, No. D16, doi:10.1029/2004JD004632, 17 August 2004

Considine, D., P.S. Connell, D.J. Bergmann, D.A. Rotman, and S.E. Strahan,, 2004: Sensitivity of Global Modeling Initiative CTM predictions of Antarctic ozone recovery to GCM and DAS generated meteorological fields, J. Geophys. Res., Vol. 109, No. D15, D1530110.1029/2003JD004487 03 August 2004

**PI Robert Averback**

Ion beam smoothening of metal surfaces Zhong Y, Ashkenazy Y, Albe K, et al. JOURNAL OF APPLIED PHYSICS 94 (7): 4432-4439 OCT 1 2003

Mayr SG, Samwer K, Averback RS Surface kinetics during growth and ion irradiation of glassy metal films SCRIPTA MATERIALIA 49 (10): 961-967 NOV 2003

Simulations of the inert gas condensation processes Krasnochtchekov P, Albe K, Averback RS ZEITSCHRIFT FUR METALLKUNDE 94 (10): 1098-1105 OCT 2003 Effect of ion bombardment on stress in thin metal films Mayr SG, Averback RS PHYSICAL REVIEW B 68 (21): Art. No. 214105 DEC 2003

Evolution of thin-film morphologies in metals during ion beam bombardment Mayr SG, Ashkenazy Y, Averback RS NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 212: 246-252 DEC 2003

Molecular dynamics simulations of void and helium bubble stability in amorphous Si during heavy ion bombardment M. Okuniewski, Y. Ashkenazy, B.J. Heuser, and R.S. Averback J. Appl. Phys. 96 (2004)

Molecular dynamics simulations of cluster nucleation during inert gas condensation Pavel Krasnochtchekov and R.S. Averback J. Phys. Chem. (in press)

Strings and interstitials in liquids, glasses and crystals K. Nordlund, Y. Ashkenazy, R.S. Averback and A.V. Granato submitted to Phys. Rev. Lett. Shock induced amorphization as the onset to spall Y. Ashkenazy and R.S. Averback submitted to Appl. Phys. Lett.

## B

**PI Dmitri Babikov**

D. Babikov, B. Kendrick, P. Zhang, and K. Morokuma, Cyclic-N3: II. Large geometric phase effects in the vibrational spectra, J. Chem. Phys. (submitted).

R. D. Averitt, D. E. Hooks, D. Babikov, J. Barber, A. J. Taylor, and D. J. Funk, Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy, J. Phys Chem. A. (submitted).

D. Babikov, Accuracy of gates in a quantum computer based on vibrational eigenstates, J. Chem. Phys. (accepted, to appear in Oct. 2004)

D. Babikov, P. Zhang, and K. Morokuma, Cyclic-N3: I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A2/2B1 conical intersection, J. Chem. Phys. (accepted, to appear in Sept. 2004).

D. Babikov, Entrance channel localized states in ozone: possible application to helium nanodroplet isolation spectroscopy, J. Chem. Phys. 119, pp. 6554-6559, 2003.

D. Babikov, B. Kendrick, R. B. Walker, and R. T Pack, Formation of ozone: scattering resonances and anomalous isotope effect, J. Chem. Phys.119, pp. 2577-2589, 2003.

D. Babikov, B. Kendrick, R. B. Walker, R. Schinke, and R. T Pack, Quantum origin of an anomalous isotope effect in ozone formation, Chem. Phys. Let. 372, pp. 686-691, 2003.

D. Babikov, B. Kendrick, R. B. Walker, R. T Pack, P. Fleurat-Lesard and R. Schinke, Metastable states of ozone calculated on an accurate potential energy surface, J. Chem. Phys. 118, pp. 6298-6308, 2003.

**PI Diana Bacon**

Bacon DH, and BP McGrail. 2003. Lessons Learned From Reactive Transport Modeling of a Low-Activity Waste Glass Disposal System. Computers and Geosciences, 29(3):361-370.

Bacon DH, and BP McGrail. 2003. Waste Form Release Calculations for Performance Assessment of the Hanford Immobilized Low-Activity Waste Disposal Facility Using a Parallel, Coupled Unsaturated Flow and Reactive Transport Simulator. Scientific Basis for Nuclear Waste Management XXVI. Materials Research Society, Warrendale, PA. Freedman VL, P Saripalli,

DH Bacon, and PD Meyer. 2003. "Modeling changes in the hydraulic properties of subsurface media using film depositional models. Part 1. Application to mineral precipitation and dissolution reactions in saturated porous media." Vadose Zone Journal. [In Press]

McGrail BP, DH Bacon, PD Meyer, MI Ojovan, DM Strachan, and IV Startceva. 2003. New Developments in Field Studies of Low Activity Waste Glass Corrosion and Contaminant Transport. Scientific Basis for Nuclear Waste Management XXVI. Materials Research Society, Warrendale, PA.

**PI Scott Baden**

Gregory T. Balls, Scott B. Baden, and Phillip Colella, SCALLOP: A Highly Scalable Parallel Poisson Solver in Three Dimensions, Conf. Proc., SC '03, Phoenix AZ, November 2003.

**PI Ferdinand Baer**

Baer, F., and J. J. Tribbia, 2004: Sensitivity of atmospheric prediction models to amplitude and phase. Submitted to Tellus.

Fournier, A., 2003: Atmospheric energetics in the wavelet domain. Part II: Time-averaged observed atmospheric blocking, J. Atmos. Sci., 60, 319-338.

Fournier, A., 2004: Instantaneous wavelet energetic transfers between atmospheric blocking and local eddies, J. Climate, in press.

Fournier, A., Mark A. Taylor and Joseph J. Tribbia, 2004: The Spectral Element Atmospheric Model: High-resolution parallel computation and response to regional forcing, Mon. Wea. Rev., 132, 726-748.

Schneider, E., D. DeWitt, A. Rosati, B. Kirtman, M. Ji, and J. Tribbia 2004: Retrospective ENSO forecasts: sensitivity to atmospheric model and ocean resolution, to appear, Mon Wea. Rev.

Wang, H., and G.-T. Yeh, 2004: A characteristic-based semi-Lagrangian method for hyperbolic systems of conservation laws. (Submitted to Adv. In Atmos. Sci.).

Temam, R and J. Tribbia, 2004: Open Boundary Conditions for the Primitive and Boussinesq Equations, Accepted, J. Atmos. Sci.

**PI Mark Baertschy**

"Solving the three-body Coulomb breakup problem using exterior complex scaling"; C. W. McCurdy, M. Baertschy, and T. N. Rescigno; J. Phys. B: At. Mol. Opt. Phys. 37 (2004) R137-R187.

"Toward Gaining Mechanistic Insight From Closed Loop Learning Control: the Importance of Basis in Searching the Phase Space"; Florian Langhojer, David Cardoza, Mark Baertschy, and Thomas Weinacht; submitted to J. Chem. Phys, July 2004.

**PI David Bailey**

David H. Bailey and Xiaoye S. Li, "A Comparison of Three High-Precision Quadrature Programs", Proceedings of the Real Numbers and Computing Conference, Lyon, France, Sept 2003.

David H. Bailey, Karthik Jeyabalan and Xiaoye S. Li, "A Comparison of Three High-Precision Quadrature Programs", [signifiantly revised from #1], submitted to Experimental Mathematics.

David H. Bailey, Jonathan M. Borwein, Vishall Kapoor and Eric Weisstein, "Ten Problems in Experimental Mathematics: A Challenge", Aug. 2004, to be submitted to American Mathematical Monthly.

Laura Carrington, Nicole Wolter, Allan Snavely, and Cynthia Bailey Lee, "Applying an Automated Framework to Produce Accurate Blind Performance Predictions of Full-Scale HPC Applications", DOD HPCMOD Users Group Conference, Williamsburg, VA, June 2004.

A. Snavely, X. Gao, C. Lee, L. Carrington, N. Wolter, J. Labarta, J. Gimenez, P. Jones, "Performance Modeling of HPC Applications", Parallel Computing Europe, Sept. 1993.

P. K. Agarwal, R. A. Alexander, E. Apra, S. Balay, A. S. Bland, J. Colgan, E. F. D'Azevedo, J. J. Dongarra, T. H. Dunigan, Jr., M. R. Fahey, R. A. Fahey, A. Geist, M. Gordon, R. J. Harrison, D. Kaushik, M. Krishnakumar, P. Lusczek, A. Mezzacappa, J. A. Nichols, J. Nieplocha, L. Oliker, T. Packwood, M. S. Pindzola, T. C. Shulthess, J. S. Vetter, J. B. White III, T. L. Windus, P. H. Worley, T. Zacharia, "ORNL Cray X1 Evaluation Status Report", Proceedings of the 46th Cray User Group Conference, Knoxville, TN, May 17-21, 2004.

G. Mahinthakumar, M. Sayeed, J. Blondin, P. Worley, W. Hix, A. Mezzacappa, "Performance Evaluation and Modeling of a Parallel Astrophysics Application", in Proceedings of the High Performance Computing Symposium 2004, p. 27-33, ed. Joerg Meyer.

P. H. Worley, J. Levesque, "The Performance Evolution of the Parallel Ocean Program on the Cray X1", in Proceedings of the 46th Cray User Group Conference, Knoxville, TN, May 17-21, 2004.

**PI Perla Balbuena**

Y. Wang and P. B. Balbuena, "Combined ab initio quantum mechanics and classical molecular dynamics studies of polymer electrolytes: Competitive solvation of Li+ and LiCF3SO3, J. Phys. Chem. B, in press.

P. B. Balbuena, D. Altomare, N. Vadlamani, S. Bingi, L. A. Agapito, and J. M. Seminario, "Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni, J. Phys. Chem. A, 108, 6378, (2004).

Y. Wang and P. B. Balbuena, Roles of proton and electric field in the electroreduction of O2 on Pt(111) surfaces: Results of an ab initio molecular dynamics study , J. Phys. Chem. B, 108, 4376-4384, (2004).

D. S. Mainardi and P. B. Balbuena, "Hydrogen and Oxygen Adsorption on Rhn (n =1-6) Clusters, J. Phys. Chem. A., 107, 10370-10380, (2003).

D. S. Mainardi, S. Calvo, A. P. J. Jansen, J. J. Lukkien, and P. B. Balbuena, "Dynamic Monte Carlo Simulations of O2 Adsorption and Reaction on Pt (111), Chem. Phys. Lett., 382, 553-560, (2003).

P. B. Balbuena, D. Altomare, L. A. Agapito, and J. M. Seminario, "Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix, J. Phys. Chem. B, 107, 13671-13680, (2003).

E. J. Lamas and P. B. Balbuena, "Adsorbate effects on structure and shape of supported nanoclusters: A molecular dynamics study, J. Phys. Chem. B, 107, 11682-11689, (2003).

S-P. Huang, D. S. Mainardi, and P. B. Balbuena, "Structure and dynamics of graphite-supported nanoclusters, Surf. Sci., 545, 163-179, (2003).

**PI Arun Bansil**

M. Samsel-Czekala, G. Kontrym-Sznajd, G. Doring, W. Schulke, J. Kwiatkowska, F. Maniawski, S. Kaprzyk, and A. Bansil: ``Electron Momentum Density in Cu0.9Al0.1", Applied Physics A 76, 87 (2003).

R. Saniz, B. Barbiellini, A. B. Denison, and A. Bansil: "Spontaneous Magnetization and Electron Momentum Density in 3D Quantum Dots", Phys. Rev. B 68, 165326 (2003).

I. G. Kaplan, B. Barbiellini, and A. Bansil: "Compton scattering beyond the impulse approximation", Phys. Rev. B 68, 235104 (2003).

M. C. Asensio, J. Avila, L. Roca, A. Tejeda, G. D. Gu, M. Lindroos, R. S. Markiewicz, and A. Bansil: ``Emergence of multiple Fermi surface maps in angle-resolved photoemission from Bi2212", Phys. Rev. B 67, 014519 (2003).

S. Sahrakorpi, M. Lindroos and A. Bansil: "Site selectivity properties of the ARPES matrix element in Bi_2Sr_2CaCu_2O_8", Phys. Rev. B 68, 054522 (2003).

Y. -D. Chuang, A. D. Gromko, A.V. Fedorov, Y. Aiura, K. Oka, Yoichi Ando, M. Lindroos, R. S. Markiewicz, A. Bansil and D.S. Dessau: "Bilayer Splitting and Coherence Effects in Optimal and Underdoped Bi_2Sr_2CaCu_2O_(8+\delta)", Phys. Rev. B 69, 094515 (2004).

M. Lindroos, R.S. Markiewicz, and A. Bansil: "Special Photon Energies for Extracting the Bosonic Spectral Function Mediating Superconductivity in Bi2212 via ARPES", Phys. Rev. B 69, 140505 (2004).

A. Bansil, R.S. Markiewicz, C. Kusko, M. Lindroos, and S. Sahrakorpi: "Matrix Element and Strong Electron Correlation Effects in ARPES from Cuprates", J. Phys. Chem Solids 65, 1417 (2004).

A. Bansil, D. Nissenbaum, and B. Barbiellini: "Spontaneous Spin Magnetization in Quantum Dots", J. Phys. Chem Solids (2004, in press).

A. Bansil, M. Lindroos, S. Sahrakorpi and R. S. Markiewicz: "Influence of the Third Dimension of Quasi-Two-Dimensional Cuprate Superconductors on Angle-Resolved Photoemission Spectra", submitted to Phys. Rev. Letters (2004).

S. Sahrakorpi, M. Lindroos, R.S. Markiewicz, and A. Bansil: "Evolution of Mid-gap States and Residual 3-Dimensionality in La_2-xSr_xCuO_4", submitted to Nature (2004).

**PI Don Batchelor**

"Nonlinear Fluxes and Forces from Radio-frequency Waves with Application to Driven Flows in Tokamaks", J. R. Myra, L. A. Berry, D. A. D'Ippolito, and E. F. Jaeger, Phys. Plasmas 11, 1786 (2004).

"Full Wave Simulations of Fast Wave Mode Conversion and Lower Hybrid Wave Propagation in Tokamaks", J. C. Wright, P. T. Bonoli, M. Brambilla, F. Meo, E. D'Azevedo, D. B. Batchelor, E. F. Jaeger, L. A. Berry, C. K. Phillips and A. Pletzer, Phys. Plasmas 11, 2473 (2004).

"Fast Ion Absorption of the High Harmonic Fast Wave in the National Spherical Torus Experiment," A. L. Rosenberg, J. E. Menard, J. R. Wilson, S. Medley, R. Andre, D. Darrow, R. Dumont, B. P. LeBlanc, C. K. Phillips, M. Redi, T. K. Mau, E. F. Jaeger, P. M. Ryan, D. W. Swain, R. W. Harvey, J. Egedal, and the NSTX Team, Phys. Plasmas 11, 2441 (2004).

"Effects of Non-Maxwellian Species on Electromagnetic Wave Propagation and Absorption in Magnetically Confined Plasmas", R. J. Dumont, C. K. Phillips, and D. N. Smithe, Submitted to Phys. Rev. Lett. (2004).

"Sheared Poloidal Flow Driven by Mode Conversion in Tokamak Plasmas", E. F. Jaeger, L. A. Berry, J. R. Myra, D. B. Batchelor, E. D'Azevedo, P. T. Bonoli, C.K. Phillips, D. N. Smithe, D. A. D'Ippolito, M. D. Carter, R. J. Dumont, J. C. Wright, R. W. Harvey, Phys. Rev. Lett. 90, 195001-1 (2003).

**PI Victor Batista**

J. Phys. Chem. B 108, 6745, 2004. Model Study of Coherent-Control of the Femtosecond Primary Event of Vision, by Samuel C. Flores and Victor S. Batista.

Biophys. J., in press, 2004. QM/MM Study of Energy Storage and Molecular Rearrangements due to the Primary Event in Vision, by Jose A. Gascon and Victor S. Batista.

PNAS, submitted , 2004. Molecular Quantum Entanglement in Functionalized Semiconductor Nanostructures, by Luis G.C. Rego, Sabas Abuabara and Victor S. Batista.

J. Chem. Phys., submitted. Matching Pursuit Split Operator Fourier Transform Computations of Thermal Correlation Functions, by Xin Chen, Yinghua Wu and Victor S. Batista.

J. Chem. Phys. 121, 1676, 2004. Quantum Tunneling in Multidimensional Systems: A Matching-Pursuit Description, by Yinghua Wu and Victor S. Batista.

J. Am. Chem. Soc. 125, 7989, 2003. Quantum Dynamics Simulations of the Interfacial Electron Transfer in Sensitized TiO2 semiconductors by Luis G.C. Rego and Victor S. Batista

J. Chem. Phys. 118, 6720 (2003). Matching Pursuit for Simulations of Quantum Processes, by Yinghua Wu and Victor S. Batista.

J. Chem. Phys. 119, 7606 (2003). Erratum: Matching Pursuit for Simulations of Quantum Processes [J. Chem. Phys. 118, 6720, 2003], by Yinghua Wu and Victor S. Batista.

Center Recherches Mathematiques CRM Proceedings and Lecture Notes. Volume 33 (2003) Coherent Control: Principles and Semiclassical Implementations, by Victor S. Batista and Paul Brumer.

**PI John Bell**

J.B. Bell, M.S. Day, J.F. Grcar, and M.J. Lijewski, "Stochastic Algorithms for the Analysis of Numerical Flame Simulations", Report LBNL-49326-Journal, J. Comp. Phys, in press, 2004.

J.F. Grcar, P. Glarborg, J.B. Bell, M.S. Day, A. Loren, and A.D. Jenson, "Effects of Mixing on Ammonia Oxidation in Combustion Environments at Intermediate Temperatures", Report LBNL-54187, Proceedings of the Combustion Institute, v. 30, in press, 2004.

J.B. Bell, M.S. Day, C.A. Rendleman, S.E. Woosley, and M.A. Zingale, "Direct Numerical Simulations of Type Ia Supernovae Flames II: The Rayleigh-Taylor Instability", LBNL Report LBNL-54300, Astrophysical Journal, v. 608, pp. 883-906, 2004.

J.B. Bell, M.S. Day, C.A. Rendleman, S.E. Woosley, and M.A. Zingale, "Direct Numerical Simulations of Type Ia Supernovae Flames I: The Landau-Darrieus Instability", Report LBNL-54088, Astrophysical Journal, v. 606, pp. 1029-1038, 2004.

J.B. Bell, M.S. Day, C.A. Rendleman, S.E. Woosley, and M.A. Zingale, "Adaptive low Mach number simulations of nuclear flame microphysics", Report LBNL-52395, J. Comp. Phys, v. 195, pp. 677-694, 2004.

P. McCorquodale, P. Colella, D.P. Grote and J.-L. Vay, "A node-centered local refinement algorithm for Poisson's equation in complex geometries," Report LBNL-54138, J. Comp. Phys, in press, 2004.

D. Trebotich, P. Colella, and G. Miller, "A stable and convergent scheme for viscoelastic flow in contraction channels," Report LBNL-55880, J. Comp. Phys, in review, 2004.

R.K. Crockett, P. Colella, R.T. Fisher, R.I. Klein, and C.F. McKee, "An unsplit, cell-centered Godunov method for ideal MHD," Report LBNL-55881, J. Comp. Phys, in review, 2003.

**PI Roy Benedek**

Dopant-induced Stabilization of Rhombohedral LiMnO2 against Jahn-Teller Distortion, R. Prasad, R. Benedek, and M. M. Thackeray, Physical Review B, submitted (2004).

Effect of Co on the magnetism and phase stability of lithiated manganese oxides, R. Prasad, R. Benedek, and M. M. Thackeray, vol. 26, 147 (2003).

Structural considerations of intermetallic electrodes for lithium batteries, M. M. Thackeray, J. T. Vaughey, C. S. Johnson, A. J. Kropf, R. Benedek, L. M. L. Fransson, K. Edstrom, Journal of Power Sources vol 113, 124 (2003).

Divalent dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides: First-principles calculations and x-ray spectroscopy measurements for Co in LiMnO2, vol 68, article 012101.

**PI Amitava Bhattacharjee**

Anisotropic weak whistler wave turbulence in electron magnetohydrodynamics, S. Galtier and A. Bhattacharjee, Physics of Plasmas 10, 3065 (2003).

Wave driven magnetic reconnection in the Taylor problem, R. Fitzpatrick, A. Bhattacharjee, Z.-W. Ma, and T. Linde, Physics of Plasmas 10, 4284 (2003).

WIND observations pertaining to current disruptions and ballooning instabilities during substorms, L.-J. Chen, A. Bhattacharjee, K. Sigsbee, M. Fillingim, G. Parks and R. Lin, Geophysical Research Letters 30, 1335, doi:10.1029/2002GL016317 (2003).

Sufficient condition for finite-time singularity and tendency towards self-similarity in a high- symmetry Euler flow, C. S. Ng and A. Bhattacharjee, in Tubes, Sheets and Singularities in Fluid Dynamics, edited by K. Bajer and H. K. Moffatt, IUTAM Symposium Series (Kluwer Academic Publishers 2003), Vol. 71, pp. 317-328.

P. Zhu, A. Bhattacharjee, and Z. W. Ma, Finite-ky Ballooning Instability in the Near-Earth Magnetotail, to appear in Journal of Geophysical Research.

K. Germaschewski, A. Bhattacharjee, Rainer Grauer, David Keyes, and Barry Smith, Using Krylov-Schwarz methods in an adaptive mesh refinement environment, in Adaptive Mesh Refinement - Theory and Applications, Lecture Notes in Computational Sciences and Engineering (LNCSE) series, editors Tomasz Plewa, Timur Linde and V. Gregory Weirs, Springer 2004

**PI Julian Borrill**

"High-Resolution Observations of the Cosmic Microwave Background Power Spectrum with ACBAR", C-L Kuo et al, 2004, ApJ, 600, 32

"Asymmetries in the CMB anistropy field", Eriksen, H. K., Hansen, F. K., Banday, A. J., Gsrski, K. M. and Lilje, P. B., 2004, ApJ, 605, 14, [astro-ph/0307507]

"Testing for non-Gaussianity in the WMAP data: Minkowski functionals and the length of the skeleton", Eriksen, H. K., Novikov, D. I., Lilje, P. B., Banday, A. J. and Gsrski, K. M., 2004, ApJ, in press, [astro-ph/0401276].

"Foreground removal by an Internal Linear Combination method: limitations and implications", Eriksen, H. K., Banday, A. J., Gsrski, K. M. and Lilje, P. B., 2004, ApJ, in press, [astro-ph/0403098].

"Bayesian power spectrum analysis of the first-year WMAP data", O'Dwyer, I. J., Eriksen, H. K., Wandelt, B. D., Jewell, J. B., Larson, D. L., Gsrski, K. M., Banday, A. J., Levin, S. and Lilje, P. B., 2004, ApJL, submitted, [astro-ph/0407027].

"Power spectrum estimation from high-resolution maps by Gibbs sampling", Eriksen, H. K., O'Dwyer, I. J., Jewell, J. B., Wandelt, B. D., Larson, D. L., Gsrski, K. M., Banday, A. J., Levin, S. and Lilje, P. B., 2004, ApJS, in press, [astro-ph/0407028].

"The N-point correlation functions of the first-year Wilkinson Microwave Anisotropy Probe sky maps", Eriksen, H. K., Banday, A. J., Gsrski, K. M. and Lilje, P. B., 2004, ApJ, submitted, [astro-ph/0407271].

E. Keihdnen, H. Kurki-Suonio, T. Poutanen, D. Maino, and C. Burigana: "A maximum likelihood approach to the destriping technique", accepted for publication in A&A.

T. Poutanen, D. Maino, H. Kurki-Suonio, E. Keihdnen, E. Hivon: "Cosmic microwave background power spectrum estimation with the destriping technique", MNRAS 353, 43 (2004)

O'Dwyer et al. "The CMB Power Spectrum from the Background Emission Anisotropy Scanning Telescope (BEAST)". Astro-ph/0312610, accepted for publication in ApJ Supplement Series.

**PI Virginia Brown**

V.R.Brown, B.F.Gibson, J.A.Carlson,and R.Schiavilla, Eur. Phys. J. A. 18,289-29 (2003)

**PI Suse Broyde**

"Simulating structural and thermodynamic properties of carcinogen-damaged DNA", S. Yan, M. Wu, D. J. Patel, N. E. Geacintov and S. Broyde, Biophys. J. 84, 1-12 (2003).

"Role of Base Sequence Context in Conformational Equilibria and Nucleotide Excision Repair of Benzo[a]pyrene Diol Epoxide Adenine Adducts", S. Yan, M. Wu, T. Buterin, H. Naegli, N. E. Geacintov, and S. Broyde, Biochemistry 42, 2339-2354 (2003).

"Extending the Understanding of Mutagenicity: Structural Insights into Primer Extension Past a Benzo[a]pyrene Diol Epoxide-DNA Adduct", R. Perlow and S. Broyde, J. Mol. Biol. 327, 797-818 (2003).

"Conformations of Stereoisomeric Base Adducts to 4-Hydrooxyequilenin", S. Ding, R. Shapiro, N. E. Geacintov and S. Broyde, Chem. Res. Tox. 16, 695-707 (2003).

"Human RNA Polymerase II is partially blocked by DNA Adducts Derived from Tumorigenic Benzo[c]phenanthrene Diol Epoxides: relating biological consequences to biological preferences Bypass", T. M. Schinecker, R. A. Perlow, S. Broyde, N. E. Geacintov and D. A. Scicchitano, Nuc. Acids Res. 31, 6004-6015 (2003).

"Solution Structure of an O6-[4-oxo-4(3-pyridyl)butyl]guanine adduct in an 11mer DNA duplex: evidence for formation of a base 'triplex'", L. A. Peterson, C. Vu, B. E. Hingerty, S. Broyde and M. Cosman, Biochemistry 42, 13134-13144 (2003).

"Substrate discrimination by formamidopyrimidine-DNA glycosylase - A Mutational analysis", E. I. Zaika, R. A. Perlow, E. Matz, S. Broyde, R. Gilboa, A. P. Grollman and D. O. Zharkov, J. Biol. Chem, 279, 4849-4861 (2004).

"Conformational searches elucidate effects of sterochemistry on structures of deoxyadenosine covalently bound to tumorigenic metabolites of benzo[c]phenanthrene", M. Wu, S. Yan, J. Tan, D. J. Patel, N. E. Geacintov and S. Broyde, Frontiers in Bioscience 9, 2807-2818 (2004).

"Structural and stereoisomer effects of model estrogen quinone-derived DNA adducts: N6-(2-hydroxyestron-6(alpha,beta)-yl)-2'-deoxyadenosine and N2-(2-hydroxyestron-6(alpha,beta)-yl)-2'-deoxyguanosine", L. Wang, B. E. Hingerty, R. Shapiro and S. Broyde, Chem. Res. in Tox. 3, 311-324 (2004).

**PI Vasily Bulatov**

V. Bulatov, W. Cai, J. Fier, M. Hiratani, T. Pierce, M. Tang, M. Rhee, K. Yates, T. Arsenlis, ParaDiS on BlueGene/L: scalable line dynamics, SuperComputing 2004 (2004 in press).

M. Hiratani, and V. V. Bulatov, Solid-Solution Hardening by Point-Like Obstacles of Different Kinds: Discrete Dislocation Dynamics, Philosophical Magazine Letters (2004 in press)

J. Marian, W. Cai and Vasily V. Bulatov, Dynamic Transitions in Dislocation Motion: from smooth to rough to twinning, Nature Materials, 3, 158 (2004).

A.Athanasios, B.Wirth, and M.Rhee, Polycrystal-Plasticity-Based Plasticity Model for Irradiated Copper, Philosophical Magazine A (2004 in press) W. Cai, V. V. Bulatov, J. Chang, J. Li, and S. Yip, Periodic Image Effects in Dislocation Modeling, Philosophical Magazine A, 83, 539 (2003).

M. de Koning, W. Cai and V. V. Bulatov, A Mechanism for Anomalous Dislocation Multiplication in FCC Metals, Physical Review Letters, 91, 022503 (2003).

M. Hiratani, and H.M.Zbib, On Dislocation Interactions and Patterning: Stochastic Discrete Dislocation Dynamics, Journal Nuclear Materials, 323, 290 (2003)

## C

**PI Philip Cameron-Smith**

"IMPACT, the LLNL 3-D global atmospheric chemical transport model for the combined troposphere and stratosphere: Model description and analysis of ozone and other trace gases", D. A. Rotman, C. S. Atherton, D. J. Bergmann, P. J. Cameron-Smith, C. C. Chuang, P. S. Connell, J. E. Dignon, A. Franz, K. E. Grant, D. E. Kinnison, C. R. Molenkamp, D. D. Proctor, and J. R. Tannahill, J. GEOPHYS. RES., VOL. 109, D04303, doi:10.1029/2002JD003155, 2004.

**PI Andrew Canning**

L.W. Wang, Calculating quantum transports using periodic boundary conditions, Phys. Rev. B (submitted).

NMR chemical shifts in amino acids: effects of environments in the condensed phase, Y. Yoon, B.G. Pfrommer, S.G. Louie and A. Canning, Solid State Communications, Vol 131, pp 15-19 (2004)

Atomistic simulation of fcc Pt75Ni25 and Pt75Re25 Cubo-octahedral nanoparticles, G. Wang, M.A. Van Hove, P.N. Ross and M.I. Baskes, to appear in Bull. Mat. Res. Soc.

The Grassman-metal all band iterative diagonalization method for total energy calculations of metallic systems , D. Raczkowski, L.W. Wang and A. Canning. submitted to Phys. Rev. B.

**PI Joseph Carlson**

`Quantum Monte Carlo Studies of Superfluid Fermi Gases', S. Y. CHang, J. Carlson, V. R. Pandharipande, and K. E. Schmidt, accepted by Phys. Rev. A.

'Superfluid Fermi Gases with Large Scattering Length', J. Carlson, S-Y. Chang, V. R. Pandharipande, and K. E. Schmidt, Phys. Rev. Lett. 91, 050401 (2003).

'Parity-Violating Interaction Effects in the np System', R. Schiavilla, J. Carlson, and M. Paris, submitted to Phys. Rev. C.

Quantum Monte Carlo Calculations of Excited States in A=6-8', S. C. Pieper, R. B. Wiringa, and J. Carlson, submitted to Phys. Rev. C, LA-UR-04-5712.

**PI Yuen-Dat Chen**

Measurement of the Total Active 8B Solar Neutrino Flux at the Sudbury Neutrino Observatory with Enhanced Neutral Current Sensitivity, S.N. Ahmed et al. (The SNO Collaboration), Phys. Rev. Lett. 92, 181301 (2004), LBNL 55219

Constraints on Nucleon Decay via Invisible Modes from the Sudbury Neutrino Observatory S.N. Ahmed et al. (the SNO Collaboration), Phys.Rev.Lett. 92 (2004) 102004, LBNL 53918

**PI James Chelikowski**

D.V. Melnikov and J.R. Chelikowsky: "Ab Initio Absorption Spectra of Germanium Nanocrystals," Solid State Comm. 127, 361 (2003).

C. Troparevsky, L. Kronik, and J.R. Chelikowsky: "Optical Excitations in CdSe Quantum Dots,'' J. Chem. Phys. 119, 2284 (2003).

S. Ogut , R. Burdick, Y. Saad, and J.R. Chelikowsky: "Ab Initio Calculations for the Large Dielectric Matrices of Confined Systems," Phys. Rev. Lett. 90, 127401 (2003).

L. Kronik, R. Fromherz, E. Ko, G. Gantefor, and J.R. Chelikowsky: "Photoemission spectra of deuterated silicon clusters: experiment and theory,'' Euro. Phys. J. D 24, 33 (2003).

M.M.G. Alemany and James R. Chelikowsky: "Edge-sharing tetrahedra: Precursors of the E$^\prime_\gamma$ defects in amorphous silica,'' Phys. Rev. B 68, 054206 (2003).

D.V. Melnikov and J.R. Chelikowsky: "Quantum confinement in phosphorus-doped silicon nanocrystals,'' Phys. Rev. Lett. 92, 046802 (2004).

S. Ogut and J.R. Chelikowsky: "Charge State Dependence Jahn-Teller Distortions of the E- center Defect in Crystalline Silicon,'' Phys. Rev. Lett. 91, 235503 (2003).

F.-C. Chuang, C.Z. Wang, S. Ogut, J.R. Chelikowsky and K.M. Ho: "Melting of small Sn clusters by ab initio molecular dynamics simulations,'' Phys. Rev. B 69, 165408 (2004).

G. Nesher, L. Kronik and J.R. Chelikowsky: "Ab initio absorption spectra of Ge nanocrystals,'' Phys. Rev. B, (submitted).

S. Li, M.M.G. Alemany and J.R. Chelikowsky: "Ab initio calculations for the photoelectron spectra of vanadium clusters,'' J. Chem. Phys. (in press).

**PI Liu Chen**

"Parallel Data Streaming Implemented for Gyrokinetic Toroidal Code", S. Klasky, S. Either, Z. Lin, K. Martins, D. McCune, and R. Samtangey, Proceedings of the ACM/IEEE Conference on Supercomputing, (November 2003).

"Turbulence Spreading and Transport Scaling in Global Gyrokinetic Particle Simulation", Z. Lin and T. S. Hahm, Phys. Plasmas 11, 1099-1108 (March 2004).

"Turbulence Spreading into Linearly Stable Zone and Transport Scaling", T. S. Hahm, P. H. Diamond, Z. Lin, K. Itoh, and S.-I. Itoh, Plasma Phys. Contr. Fusion 46, A323-A333 (May 2004).

"Porting the 3D Gyrokinetic Particle-in-Cell Code GTC to the NEC SX-6 Vector Architecture: Perspectives and Challenges, S. Ethier and Z. Lin, to appear in Computer Physics Communications, 2004.

"A Gyrokinetic Electron and Fully Kinetic Ion Particle Simulation Model", Y. Lin, X. Y. Wang, Z. Lin, and L. Chen, submitted to Phys. Plasmas, 2004.

"Calculating the Thermal Structure of Solar Active Region in Three Dimension", Y. Mok, R. Lionello, Z. Mikic and J. Linker, Astrophys. J., accepted. "Discrete Alfven Eigenmode in High-Beta Toroidal Plasma", S. Hu and L. Chen, Phys. Plasma, 11, 1, 2004.

**PI Jacqueline Chen**

T. Echekki and J. H. Chen, Direct Numerical Simulation of Autoignition in Non-homogeneous Hydrogen-Air Mixtures, Combust. Flame, 134:169-191. (2003).

E. R. Hawkes and J. H. Chen, "Direct Numerical Simulation of Hydrogen Enriched Lean Premixed Methane/Air Flames," Combust. Flame 138:242-258, (2004b).

S. Liu, J. C. Hewson, J. H. Chen, and H. Pitsch, "Effects of Strain Rate on High-Pressure Nonpremixed N-Heptane Autoignition in Counterflow," Combust. Flame, 137:320-339 (2004).

E. R. Hawkes and J. H. Chen, "Evaluation of Models for Flame Stretch in the Thin Reaction Zones Regime," to appear in Proceedings of the Combustion Institute, 30, (2004c).

E. R. Hawkes and J. H. Chen, "Comparison of Direct Numerical Simulations of Lean Premixed Flames with Strained Laminar Flame Calculations," submitted to Combust. Flame, (2004b).

J. C. Sutherland, P. J. Smith, and J. H. Chen, "A Generalized Method for A Priori Evaluation of Combustion Reaction Models," submitted to Combust. Flame, (2004a).

J. C. Sutherland, P. J. Smith, and J. H. Chen, "Quantification of Differential Diffusion in Nonpremixed Systems," submitted to Combust. Theory and Modeling, (2004b).

J. H. Chen, E. R. Hawkes, J. C. Hewson, R. Sankaran, H. G. Im, and S. D. Mason, and P. Pebay "Ignition Front Propagation in a Constant Volume With Temperature Inhomogeneities," submitted to Combust. Flame, (2004).

R. Sankaran, H. G. Im, E. R. Hawkes, and J. H. Chen, "The Effects of Nonuniform Temperature Distribution on the Ignition of a Lean Homogeneous Hydrogen-Air Mixture," to appear in Proceedings of the Combustion Institute, 30, (2004).

R. Seiser, J. H. Frank, S. Liu, J. H. Chen, R. J. Sigurdsson, and K. Seshadri, "Ignition of Hydrogen in Unsteady Nonpremixed Flows," to appear in Proceedings of the Combustion Institute, 30, (2004).

**PI Yang Chen**

Y. Chen and S.E. Parker, "A delta-f particle method for gyrokinetic simulaitons with kinetic electrons and electromagnetic perturbations," J. Comp. Phys. 189 (2003) 463-475

S.T. Jones and S.E. Parker,"Including electron inertia without advancing electron flow," Journal of Computational Physics 191(2003) 322-327

Y. Chen, S.E. Parker, B.I. Cohen, A.M, Dimits, W.M. Nevins, D. Shumaker, V.K. Decyk and J.N. Leboeuf, "Simulations of turbulent transport with kinetic electrons and electromagnetic effects," Nuc. Fusion 43 (2003) 1121-1127

S.E. Parker, Y. Chen, W. Wan, B.I. Cohen and W.M. Nevins, "Electromagnetic gyrokinetic simulations," Phys. Plasmas 11(5) (2004) 2594-2599

S. Vadlamani, S.E. Parker, Y. Chen and C.C. Kim, "The particle-continuum method: an algorithmic unification of particle-in-cell and continuum methods," Computer Physics Communications, prn. 23/07/2004 available online at www.sciencedirect.com

C.C Kim, C.R. Sovinec, S.E. Parker and the NIMROD Team, "Hybrid kinetic-MHD simulations in general geometry," Computer Physics Communication, prn. 09/08/2004, available online at www.sciencedirect.com

Y. Su, S. Jones, R. Ergun, S. Parker, "Modeling of field-aligned electron bursts by dispersive Alfven waves in the dayside auroral region," accepted Journal of Geophysical Research - Space Physics, August 2004

W. Wan, Y. Chen and S.E. Parker, "Gyrokinetic delta-f simulation of the collisionless and semi-collisional tearing mode instability," submitted to Phys. plasmas.

W. Wan, Y. Chen and S.E. Parker, "delta-f simulation of the collisionless tearing mode instability with kinetic ion response," submitted to IEEE Transactions on Plasma Science.

**PI Hai-Ping Cheng**

Density functional study of the adsorption of a C60 monolayer on Ag(111) and Au(111) surfaces, Lin-Lin Wang and Hai-Ping Cheng Phys. Rev. B 69, 165417 [12 pages] (2004).

Coherent electron transport through an azobenzene molecule: A light driven molecular switch, C. Zhang, M.-H. Du, Hai-Ping Cheng, X.-G. Zhang, A.E. Roitberg, and J.L. Krause, Phys. Rev. Lett. 92, 158301 [4 pages] (2004).

Electronic structure and spin-dependent tunneling conductance under finite bias, Chun Zhang, Xiao-Guang Zhang, P.S. Krstic, Hai-Ping Cheng, and W.H. Butler, Phys. Rev. B 69, 134406 [12 pages] (2004).

Rotation, translation, charge transfer, and electronic structure of C60 on Cu (111) surface, Lin-Lin Wang and Hai-Ping Cheng, Phys. Rev. B 69, 40404 [7 pages] (2004).

Hydrolysis of a Two-Membered Silica Ring on the Amorphous Silica surface: A Computational Study that Combines Quantum Mechanics and Classical Interatomic Potential Functions, Mao-Hua Du, Andrew Kolchin and Hai-Ping Cheng, J. Chem. Phys. 120, 1044-1054 (2004).

Bulk separative enrichment in metallic or semiconducting single-walled carbon nanotubes, Z.-H. Chen, X. Du, M.-H. Du, C.D. Rancken, H.-P. Cheng, and A.G. Rinzler, Nano Lett. 3, 1245-1249 (2003).

Manipulation of fullerene-induced impurity states in carbon peapods, Mao-Hua Du and Hai-Ping Cheng, Phys. Rev. B 68, 113402 [4 pages] (2003).

Stability of free and oxidized silver clusters, M. Schmidt, Ph. Cahuzac, C. Brichignac and Hai-Ping Cheng, J. Chem. Phys. 118, 10956-10962 (2003).

Molecular dynamics simulation of potential energy sputtering on LiF surface by slow highly charged ions, Lin-Lin Wang, Ajith Perera, and Hai-Ping Cheng, Phys. Rev. B 68 115409 [13 pages] (2003)

Water-silica surface interactions: A combined quantum-classical molecular dynamic study of energetics and reaction pathways, Mao-Hua Du, Andrew Kolchin, and Hai-Ping Cheng, J. Chem. Phys. 119, 6418-6422 (2003).

Water-silica interactions in clusters, Mao-Hua Du, Lin-Lin Wang, Andrew Kolchin, and Hai-Ping Cheng, Euro Phys. J D 24, 323-326 (2003).

**PI Wai-Yim Ching**

L. Ouyang, H. Yao, S. Richey, Y.-N. Xu and W.Y. Ching, "On the crystal structure and optical Properties of YSiO2N", Phys. Rev. B69, 094112-1-6 (2004).

L. Ouyang, P. Rulis, W.Y. Ching, G. Nardin, and L. Randaccio, "Electronic Structure and Bonding in Adenosylcobalamin", Inorg. Chem. 43 (4), 1235-1241 (2004).

Lizhi Ouyang and W.Y. Ching," Electronic structure and dielectric properties of gate material: (ZrO2)x(SiO2)1-x", J. Appl. Phys, 95 (12) 7918-7924 (2004).

P. Rulis, W.Y. Ching and M. Kohyama, "ab-initio ELNES/XANES spectral calculation of polar and non-polar grain boundary models in b-SiC", Acta Materials, 52[10], 30009-30018 (2004).

T. Mizoguchi, I. Tanaka, S. Yoshioka, M. Kunisu, T. Yamamoto, and W.Y. Ching, "First-principles calculations of ELNES/XANES of selected wide gap materials: dependence on crystal structure and orientation", Phys. Rev. B70, 045103 (2004).

W.Y. Ching, L. Ouyang, Hongzhi Yao and Y.-N. Xu, "Electronic Structure and Bonding in the Y-Si-O-N quaternary Crystals", Phys. Rev. B70., (July 15, 2004)

W.Y. Ching, "The electronic structure and bonding of all crystalline phases in the SiO2-Y2O3-Si3N4 phase equlibrium diagram", J. Amer. Ceram. Soc. (invited feature article, November, 2004).

Paul Rulis, Lizhi Ouyang, and W.Y. Ching, "Electronic Structure and Bonding in Calcium Apatite Crystals: Hydroxyapatite, Fluorapatite, Chlorapatite, and Bromapatite", Phys. Rev. B. (accepted, 2004).

Jun Chen, Yong-Nian Xu, Paul Rulis, Lizhi Ouyang, and W.Y. Ching "Ab-initio tensor experiments on Y-doped S=3 grain boundary in a-Al2O3", submitted to Acta Materials.

Paul Rulis, Jun Chen, Lizhi Ouyang and W.Y. Ching, Xiaotao Su, S.H. Garofalini, "Electronic structure and bonding of the intergranular glassy films (IGF) in polycrystalline Si3N4: Ab-initio studies and classical MD simulations", submitted to Advanced Materials.

**PI Mei-Yin Chou**

"Effects of the Substrate on Quantum Well States: A First-Principles Study for Ag/Fe(100) ", C. M. Wei and M. Y. Chou, Phys. Rev. B 68, 125406/1-5 (2003).

"Quantum Confinement and Electronic Properties of Silicon Nanowires", X. Zhao, C. M. Wei, L. Yang, and M. Y. Chou, Phys. Rev. Lett. 92, 236805/1-4 (2004).

"Thermal Stability and Electronic Structure of Pb Films on Si(111)", M. H. Upton, C. M. Wei, M. Y. Chou, T. Miller, and T.-C. Chiang, Phys. Rev. Lett. 93, 026802/1-4 (2004).

"First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides", A. Peles, J. A. Alford, Zhu Ma, Li Yang, and M. Y. Chou, Phys. Rev. B (in press).

"Alternative Low-Symmetry Structure for 13-Atom Metal Clusters", C. M. Chang and M. Y. Chou, Phys. Rev. Lett. (in press).

**PI Daryl Chrzan**

Tianshu Li, J.W. Morris, Jr., and D.C. Chrzan, "Ideal tensile strength of B2 transition-metal aluminides", Physical Review B 70, 54107(2004)

Yi DO, Sharp ID, Xu Q, Liao CY, Ager JW III, Beeman JW, Liliental-Weber Z, Yu KM, Zakharov D, Haller EE, and Chrzan, DC, "Modeling the stress evolution of Ion Beam Synthesized Nanocrystals," Materials Research Society, Spring Meeting, 2004.

J. Deslippe, R. Tedstrom, M. S. Daw, D. C. Chrzan, T. Neeraj and M. J. Mills, "Dynamic Scaling in a Simple One-Dimensional Model of Dislocation Activity," Philosophical Magazine 84, 2445-2454 (2004).

**PI Catherine Chuang**

Penner, J.E., S.Y. Zhang, and C.C. Chuang, 2003: Soot and smoke aerosol may not warm climate, J. Geophys. Res., 108, 4657, doi:10.1029/2003JD003409.

Rotman, D.A., C.S. Atherton, D.J. Bergmann, P.J. Cameron-Smith, C.C. Chuang, and others, 2004: IMPACT, the LLNL 3D global atmospheric chemical transport model for the combined troposphere and stratosphere: Model description and analysis of ozone and other trace gases, J. Geophys. Res., 109, doi:10.1029/2002JD003155.

Chin, H.-N.S., M.J. Leach, G.A. Sugiyama, J.M. Leone Jr., H. Walker, J.S. Nasstrom, and M.J. Brown, 2004: Evaluation of an urban canopy parameterization in a mesoscale model using VTMX and URBAN 2000 data, submitted to Mon. Wea. Rev.

Duffy, P.B., B. Govindasamy, J. Milovich, K. Taylor, and S. Thompson, 2003: High resolution simulations of global climate, Part 1: Present climate, Clim. Dyn., 21, 371-390.

Wickett, M.E., K. Caldeira, and P.B. Duffy, 2003: Effect of horizontal grid resolution on simulations of oceanic CFC-11 uptake and direct injection of anthropogenic CO2, J. Geophys. Res. (Oceans), 108, 10.1029/2001JC001130.

Govindasamy, B., P.B. Duffy, and J. Coquard 2003: High resolution simulations of global climate, Part 2: Effects of increased greenhouse gases, Clim. Dyn., 21, 391-404.

Iorio, J., P.B. Duffy. M. Khairoutdinov, and D. Randall, 2004: Effect of model resolution and subgrid scale physics on daily precipitation in the continental United States, Clim. Dyn., in press.

Coquard, J., P.B. Duffy, and K.E. Taylor, 2004: Present and future surface climate in the western U.S. as simulated by 15 global climate models, Clim. Dyn., in press.

Marcy, T.P., D.W. Fahey, R.S. Gao, P.J. Popp, E.C. Richard, T.L. Thompson, K.H. Rosenlof, E.A. Ray, R.J. Salawitch, C.S. Atherton, and others, 2004: Quantifying stratospheric ozone in the upper troposphere using in situ measurements of HCl, Science, 304, 261-265.

**PI Bruce Cohen**

Y. Chen, S.E. Parker, B.I. Cohen, A.M. Dimits, W.M. Nevins, D. Shumaker, V.K. Decyk, and J.-N. Leboeuf, Simulations of Turbulence with Kinetic Electrons and Electromagnetic Effects from the Summit Framework, November, 2002, Nucl. Fusion 43, 1121 (2003).

S. E. Parker, Y. Chen, W. Wan, B.I. Cohen, and W.M. Nevins, Electromagnetic Gyrokinetic Simulations, (APS DPP Annual Meeting, October 2003, Invited Paper), Phys. Plasmas. 11, 231 (2004).

S. Woodruff, B. W. Stallard, H. S. McLean, E. B. Hooper, R. Bulmer, B. I. Cohen, D. N. Hill, C.T. Holcomb, J. Moller, R. D. Wood, Increasing the magnetic helicity content of a plasma by pulsing a magnetized source, February 2004, submitted to Phys. Rev. Lett.

S. Woodruff, B.I. Cohen, E.B. Hooper, H.S. Mclean, C.T. Holcomb, B.W. Stallard, D.N. Hill, L.L. Smith, R.D. Wood, G. Cone, C.R. Sovinec, Controlled and Spontaneous Magnetic Field Generation in a Gun-Driven Spheromak, February 2004, submitted to Phys. Plasmas.

W.M. Nevins, et al., A Statistical Analysis of ITG Turbulence, in preparation, Feb. 2004. Pigarov, A.Y., Krasheninnikov, S.I., Rognlien, T.D., et al., Multi-fluid code simulations including anomalous non-diffusive transport of plasma and impurities in the tokamak SOL, accepted for publication in Contrib. Plasma Phys. (2004).

T.D. Rognlien, M.V. Umansky, X.Q. Xu, and R.H. Cohen, Self-consistent simulation of turbulence and transport in tokamak edge plasmas, Contrib. Plasma Phys. 44 (2004) 188.

Xu, X.Q., Nevins, W.M., Cohen, R.H., Rognlien, T.D., and Umansky, M.V., Correlation of density pedestal width and neutral penetration length, Contrib. Plasma Phys. 44 (2004) 105.

Xu, X.Q., Nevins, W.M., Cohen, R.H., Myra, J.R., and Snyder, P.B., Dynamical simulations of boundary physics turbulence in divertor geometry, New Journal of Physics 4 (53), 1-15 (2003).

Xu, X.Q., Nevins, W.M., Rognlien, T.D., Bulmer, R.H., Greenwald, M., Mahdavi, A., Pearlstein, L.D., and Snyder, P., Transitions of turbulence in Plasma density limits, Phys. Plasmas 10 (5), 1773-1781 (2003).

Holland, C., Diamond, P.H., Champeaux, S., Kim, E., Rosenbluth, M.N., Tynan, G.R., Crocker, N., Nevins, W.M., and Candy, J., Investigations of the role of nonlinear couplings in structure formation and transport regulation: experiment, simulation, and theory, Nuclear Fusion 43 (8), 761-780 (2003).

T. D. Rognlien, and M. V. Umansky, X. Q. Xu, R. H. Cohen, Self-Consistent Simulation of Turbulence and Transport in Tokamak Edge Plasmas, Contrib. Plasma Phys. 44, No. 1-3, 188 193 (2004)

M. V. Umansky, T. D. Rognlien, X. Q. Xu, R. H. Cohen, and W. M. Nevins, Turbulence in Divertor region of Tokamak Edge Plasma, Contrib. Plasma Phys. 44, No. 1-3, 182 187 (2004)

Snyder PB, Wilson HR, Ferron JR, Lao LL, Leonard AW, Mossessian, D, Murakami M, Osborne TH, Turnbull AD, Xu XQ, ELMs and constraints on the H-mode pedestal: peeling-ballooning stability calculation and comparison with experiment, Nuclear Fusion, 44 (2): 320-328 FEB 2004

"Role of trapped electron mode turbulence in internal transport barrier control in the Alcator C-Mod Tokamak", D. R. Ernst, P. T. Bonoli, P. J. Catto, W. Dorland, C. L. Fiore, R. S. Granetz, M. Greenwald, A. E. Hubbard, M. Porkolab, M. H. Redi, J. E. Rice, K. Zhurovich, and the Alcator C-Mod Group, Phys. Plasmas 11(5) (2004) 2637.

Gyrokinetic Simulations of Ion and Impurity Transport, C. Estrada-Mila, J. Candy and R.E. Waltz, submitted to Phys. Plasmas. Smoothness of Turbulent Transport Across a Minimum-q Surface, J. Candy, R.E. Waltz and M.N. Rosenbluth, Phys. Plasmas 11, 1879 (2004)

The Local Limit of Global Gyrokinetic Simulations, J. Candy , R.E. Waltz and W. Dorland, Phys. Plasmas 11, L25 (2004)

Effects of Electromagnetic Turbulence in the Neoclassical Ohm's Law, F.L. Hinton, R.E. Waltz and J. Candy, Phys. Plasmas 11, 2433 (2004)

Anomalous Transport Scaling in the DIII-D Tokamak Matched by Supercomputer Simulation, J. Candy and R.E. Waltz, Phys. Rev. Lett. 91, 045001 (2003)

Burning Plasma Confinement Projections and Renormalization of the GLF23 Driftwave Transport Model, J.E. Kinsey and G. Staebler and R.E. Waltz, Fusion Sci. and Tech 44, 763 (2003).

**PI Marvin Cohen**

F. J. Ribeiro, M. L. Cohen, Phys. Rev. B 69, 212507 (2004)

H. Sun, F. J. Ribeiro, J.-L. Li, D. Roundy, M. L. Cohen, S. G. Louie, Phys. Rev. B 69, 024110 (2004)

P. Tangney, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett 93, 065503 (2004).

P. Zhang, W. Luo, V. H. Crespi, M. L.Cohen, and S. G. Louie, Phys. Rev. B 70, 085109 (2004)

R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, Phys. Stat. Solid (b), (2004).

J. W. Morris, D.M. Clatterbuck, D.C. Chrzan, C.R. Krenn , W. Luo, M. L. Cohen, Materials Science Forum 426-432, 4429-4434 (2003).

A. Trave, F.J. Ribeiro, S.G. Louie and M.L. Cohen, "Energetics and Structural Characterization of C60 Polymerization in BN and Carbon Nano-peapods", submitted to Phys. Rev. B

W. Luo, W. Duan, S. G. Louie, and M. L. Cohen, "Structural and electronic properties of n-doped and p-doped SrTiO3", submitted to Phys. Rev. B

R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, "Temperature Dependence of the Band Gap of Semicondcting Carbon Nanotubes", submitted to Phys. Rev. Lett.

**PI John Cooke**

A. Franceschetti, S.J. Pennycook, and S.T. Pantelides, "Oxygen chemisorption on Au nanoparticles", Chem. Phys. Lett. 374, 471 (2003).

A. Franceschetti and S.T. Pantelides, "Excited-state relaxations and Franck-Condon shift in Si quantum dots", Phys. Rev. B 6803, 3313 (2003).

S.W. Wang, A.Y. Borisevich, S.N. Rashkeev, M.V. Glazoff, K. Sohlberg, S.J. Pennycook, and S.T. Pantelides, "Dopant adsorbed as single atoms prevent degradation of catalysts" Nature Materials 3, 274 (2004).

H.S. Baik, M. Kim, G.S. Park, S.A. Song, M. Varela, A. Franceschetti, S.T. Pantelides, and S.J. Pennycook, "Interface structure and non-stoichiometry in HfO2 dielectrics", Appl. Phys. Lett. 85, 672 (2004).

J.P. Buban, A. Franceschetti, J.C. Idrobo, N.D. Browning, X. Song, G. Daniels, A. Gurevich, D.C. Larbalestier, S.T. Pantelides, and S.J. Pennycook, "Cooperative Doping Mechanisms at Grain Boundaries in Ca-Doped YBCO", submitted to Phys. Rev. Lett.

M. Varela, A. Franceschetti, A.R. Lupini, W. Tian, R. Jin, B.C. Sales, D.G. Mandrus, S.J. Pennycook, and S.T. Pantelides, "Ordered phases in doped manganites - atomic-resolution spectroscopy and density-functional calculations", submitted to Science.

**PI Silvia Crivelli**

S. Crivelli, O. Kreylos, B. Hamann, N. Max, and W. Bethel (2004). ProteinShop: A Tool for Interactive Protein Manipulation. Journal of Computer-Aided Molecular Design Vol. 18, pp. 271-285.

S. Crivelli and T. Head-Gordon (2004). A New Load Balancing Strategy for the Solution of Dynamical Large Tree Search Problems Using a Hierarchical Approach, IBM Journal of Research and Development.

**PI Peter Cummings**

Rivera, J. L., McCabe, C., and Cummings, P. T., "Oscillatory behavior of double nanotubes under extension: A simple nanoscale damped spring," Nano Letters, 3, 1001-1005 (2003).

Leng YS, Keffer DJ, Cummings PT Structure and dynamics of a benzenedithiol monolayer on a Au(111) surface, Journal Of Physical Chemistry B 107 (43): 11940-11950 2003

Z. Zhang, P. Fenter, L. Cheng, N. C. Sturchio, M. J. Bedzyk, M. Predota, A. Bandura, J. Kubicki, N. Lvov, P. T. Cummings, A. A. Chialvo, M. K. Ridley, P. Binizeth, L. Anovitz, D. A. Palmer, M. L. Machesky, D. J. Wesolowski, "Ion Adsorption at the Oxide-Water Interface: Linking Molecular and Macroscopic Properties," Langmuir, 20(12); 4954-4969 (2004).

M. Predota, A. V. Bandura, P. T. Cummings, J. D. Kubicki, D. J. Wesolowski, A. A. Chialvo, M. L. Machesky, "Electric Double Layer at Rutile Surfaces. I. Structure Of Water From Molecular Dynamics Using Ab Initio Potentials," Journal of Physcial Chemistry B 108(32), 12049-12060 (2004).

M. Predota, Z. Zhang, P. Fenter, D. J Wesolowski and P. T. Cummings, "Electric double layer at rutile surfaces. II. Adsorption of ions from molecular dynamics," Journal of Physcial Chemistry B 20(12); 4954-4969 (2004).

C. McCabe, D. Bedrov, O. Borodin, G. D. Smith and P. T. Cummings, "A Molecular Dynamics Study of The Rheology of Perfluoroalkanes: Comparing A Fully Atomistic and United Atom Model," Ind. Eng. Chem. Res., 42, 6956-6961 (2003).

S. Bair and C. McCabe, A Study of Mechanical Shear Bands in Liquids at High-Pressure, Tribology International, 37 783-789 (2004).

C. McCabe, S. C. Glotzer, J. Kieffer, M. Neurock and P. Cummings, Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials, Journal of Theoretical and Computational Nanoscience, in press (2004).

A. Striolo, C. McCabe, and P.T. Cummings, "Thermodynamic and Transport Properties of Polyhedral Oligomeric Silsesquioxanes in Poly(Dymethyl Siloxane)", Nano Letters, submitted (2004).

A. Striolo, A. A. Chialvo, P. T. Cummings PT, "Water adsorption in carbon-slit nanopores" Langmuir, 19 (20): 8583-8591 2003.

**PI Larry Curtiss**

O. Borodin, G. D. Smith, R. Bandyopadhyaya, P. Redfern, L. A. Curtiss Molecular dynamics study of nanocomposite polymer electrolyte based on poly(ethylene oxide)/LiBF4, Modelling and Simulation in Material Science and Engiennering 12 (3): S73-S89 May 2004

Y. Duan, J. W. Halley, L. Curtiss, and P. Redfern, Mechanisms of Lithium Transport in Amorphous Polyethylene Oxide, J. Chem. Phys., submitted.

A. S. Barnard and P. Zapol A model for the phase stability of arbitrary nanoparticles as a function of size and shape. J. Chem. Phys. 121(9) 4276 (2004)

Effects of particle morphology and surface hydrogenation on the phase stability of TiO_{2}, A. S. Barnard and P. Zapol Phys Rev B, 2004 (in press)

A. Barnard , P. Zapol Predicting the Energetics, Phase Stability and Morphology Evolution of Faceted and Spherical Anatase Nanocrystals, J. Phys. Chem. (submitted)

Modeling the morphology and phase stability of TiO2 nanocrystals in water, A. S. Barnard, P. Zapol and L.A. Curtiss, J. Theo. Chem. Comp. (2004) submitted

Shaping Nanoscale Architecture Through Surface Chemistry, Z. V. Saponjic, D. Tiede, L. Chen, N. Dimitrijevic, A. Goshe, A. S. Barnard, P. Zapol, L. Curtiss, and T. Rajh, Advanced Materials (2004) submitted

## D

**PI Daniel D'Ippolito**

"Blob Dynamics in 3D BOUT Simulations of Tokamak Edge Turbulence," D. A. Russell, D. A. D'Ippolito, J. R. Myra, W. M. Nevins, and X. Q. Xu, submitted to Phys. Rev. Lett. (2004).

**PI Ronald Davidson**

Drift Compression and Final Focus Options for Heavy Ion Fusion, H. Qin, R. C. Davidson, J. J. Barnard and E. P. Lee, Nuclear Instruments and Methods in Physics Research, in press (2004).

Chaotic Particle Trajectories in High-Intensity Finite-Length Charge Bunches, S. T. Hudson, H. Qin, and R. C. Davidson, Nuclear Instruments and Methods in Physics Research, in press (2004).

Survey of Collective Instabilities and Beam-Plasma Interactions in Intense Heavy Ion Beams, R. C. Davidson, I. D. Kaganovich, H. Qin, et al, Nuclear Instruments and Methods in Physics Research, in press (2004).

Three-Dimensional Simulation Studies of the Temperature Anisotropy Instability in Intense Charged Particle Beams, E. A. Startsev, R. C. Davidson, and H. Qin, Nuclear Instruments and Methods in Physics Research, in press (2004).

The Electromagnetic Darwin Model for Intense Charged Particle Beams, W. W. Lee, R. C. Davidson, E. A. Startsev, and H. Qin, Nuclear Instruments and Methods in Physics Research, in press (2004).

Drift Compression and Final Focus of Intense Heavy Ion Beams, H. Qin, R. C. Davidson, J. J. Barnard and E. P. Lee, submitted to Physical Review Special Topics on Accelerators and Beams (2004).

Electromagnetic Weibel Instability in Intense Charged Particle Beams With Large Temperature Anisotropy, E. A. Startsev and R. C. Davidson, Physics of Plasmas 10, in press (2003).

Wall-Impedance-Driven Collective Instability in Intense Charged Particle Beams, R. C. Davidson, H. Qin and G. Shvets, Physical Review Special Topics on Accelerators and Beams 6, 104402 (2003).

Analytical Theory and Nonlinear Delta-f Perturbative Simulations of Temperature Anisotropy Instability of Intense Charged Particle Beams, E. A. Startsev, R. C. Davidson and H. Qin, Physical Review Special Topics on Accelerators and Beams 6, 084401 (2003).

Nonlinear Delta-f Simulations of Collective Effects in Intense Charged Particle Beams, H. Qin, Physics of Plasmas 10, 2708 (2003).

Belova, E. V., R. C. Davidson, H. Ji, M. Yamada, Kinetic effects on the stability properties of field-reversed configurations: II. Nonlinear evolution, Phys. Plasmas v.11, 2523 (2004).

N. N. Gorelenkov, E. V. Belova, H. L. Berk, C. Z. Cheng, E. Fredrickson, W. Heidbrink, S. Kaye, G. Kramer, Beam Ion Driven Instabilities in NSTX, Phys. Plasmas v.11, 2586 (2004).

Belova, E. V., N. N. Gorelenkov, C. Z. Cheng, Self-consistent equilibrium model of low aspect ratio toroidal plasma with energetic beam ions, Phys. Plasmas v.10, 3240 (2003).

**PI Murray Daw**

"Dynamic scaling in a simple one-dimensional model of dislocation activity" Phil Mag 84 p2445-2454 (2004). J. Deslippe, R. Tedstrom, M. Daw, D. Chrzan, T. Neeraj, and M. Mills

**PI Eric DeWeaver**

DeWeaver, E., and S. Nigam, 2004: On the forcing of ENSO teleconnections by anomalous heating and cooling. J. Climate, 17, 3225-3235.

**PI David Dean**

Coupled-cluster approach to nuclear physics, D. J. Dean and M. Hjorth-Jensen Phys. Rev. C 69, 054320 (2004)

Coupled Cluster Calculations of Ground and Excited States of Nuclei K. Kowalski, D. J. Dean, M. Hjorth-Jensen, T. Papenbrock, and P. Piecuch Phys. Rev. Lett. 92, 132501 (2004)

Solution of large scale nuclear structure problems by wave function factorization, T. Papenbrock, A. Juodagalvis, and D. J. Dean Phys. Rev. C 69, 024312 (2004)

Systematic study of deformed nuclei at the drip lines and beyond M. V. Stoitsov, J. Dobaczewski, W. Nazarewicz, S. Pittel, and D. J. Dean Phys. Rev. C 68, 054312 (2003)

Consequences of Nuclear Electron Capture in Core Collapse Supernovae W. R. Hix, O. E. B. Messer, A. Mezzacappa, M. Liebendvrfer, J. Sampaio, K. Langanke, D. J. Dean, and G. Martmnez-Pinedo Phys. Rev. Lett. 91, 201102 (2003)

Free energy and criticality in the nucleon pair breaking process M. Guttormsen, R. Chankova, M. Hjorth-Jensen, J. Rekstad, S. Siem, A. Schiller, and D. J. Dean, Phys. Rev. C 68, 034311 (2003)

Electron Capture Rates on Nuclei and Implications for Stellar Core Collapse, K. Langanke, G. Martmnez-Pinedo, J. M. Sampaio, D. J. Dean, W. R. Hix, O. E. B. Messer, A. Mezzacappa, M. Liebendvrfer, H.-Th. Janka, and M. Rampp, Phys. Rev. Lett. 90, 241102 (2003)

Factorization of shell-model ground states, T. Papenbrock and D. J. Dean, Phys. Rev. C 67, 051303 (2003)

How magic is the magic Ni-68 nucleus?, K. Langanke, J. Terasaki, F. Nowacki, D. J. Dean, and W. Nazarewicz, Phys. Rev. C 67, 044314 (2003)

Neutral-current neutrino-nucleus cross sections for A~50-65 nuclei, A. Juodagalvis, K. Langanke, G. Martinez-Pinedo, W.R. Hix, D.J. Dean, and J.M. Sampaio, in press, Nucl. Phys. A (2004)

**PI Tomas Diaz de la Rubia**

B.D. Wirth and E.M. Bringa, "A Kinetic Monte Carlo Model for Helium Diffusion and Clustering in Fusion Environments", Physica Scripta, T108 (2004) 80.

B.D. Wirth, G.R. Odette, J. Marian, L. Ventelon, J.A. Young and L.A. Zepeda-Ruiz, "Multiscale Modeling of Radiation Damage in Fe-based Alloys in the Fusion Environment", Journal of Nuclear Materials 329-333 (2004) 103.

L. A. Zepeda-Ruiz, J. Rottler, S. Han, G. J. Ackland, R. Car, and D. J. Srolovitz, "Strongly Non-Arrhenius Interstitial Diffusion in Vanadium", Physical Review B - Rapid Communication, in press.

L. A. Zepeda-Ruiz, J. Marian, and B. D. Wirth, "On the Character of Self-Interstitial Dislocation Loops in Vanadium", accepted for publication in Philosophical Magazine.

B. Remington et al., "Materials science under extreme conditions of pressure and strain rate", , Met. Mat. Trans. A 35, 2587 (2004).

L. Davila, P. Erhart, E.M. Bringa, M.A. Meyers, V.A. Lubarda, M. Schneider, R. Becker and M. Kumar, "Shock-induced void collapse in fcc metals" submitted to Applied Physics Letters.

P. Erhart, E. Bringa and M. Kumar, "Atomistic simulation of shocks in porous metals", submitted to Phys. Rev. Letters.

"A new model for cosmic ray erosion of volatiles from grains in the inter-stellar medium". E. M. Bringa and R. E. Johnson, Astrophysical Journal 603, 159 (2004).

"Molecular dynamics simulation of sputtering from a cylindrical track: EAM vs. pair potentials", O.J. Tucker, D. Ivanov, R.E. Johnson, L. Zhigilei and E.M. Bringa, submitted to Nucl. Instr. and Meth. Phys. Res. B.

"High-Energy Ion Tracks in Thin Films", David M. Follstaedt, Adam K. Norman, Paolo Rossi, Barney L. Doyle, Floyd D. McDaniel and Eduardo M. Bringa, submitted to Nucl. Instr. and Meth. in Phys. Res. B.

"Atomistic simulations of threshold displacement energies in SiO2", F.Mota, M.-J.Caturla, J.M.Perlado, E.Dominguez, A. Kubota Journal of Nuclear Materials accepted for publication 2004

"Differences in deformation processes in nanocrystalline nickel with low and high angle boundaries from atomistic simulations", M.J. Caturla, T. G. Nieh, J. S. Stolken, Applied Physics Letters 84 (2004) 598-600

"Transformations in the medium-range order of fused silica under high pressure", L. P. Davila, M.-J. Caturla, A. Kubota, B. Sadigh, T. Diaz de la Rubia, J. F. Shackelford, S. H. Risbud, S. H. Garofalini, Physical Review Letters 91 (2003) 205501-4.

"Molecular dynamics simulations of energy deposition in solids" M. J. Caturla, A. Gras Marti, J. J. Jimenez-Rodriguez, J.C. Jimenez Saez, M.C. Perez-Martin, Advances in Quantum Chemistry 45 (2004) 79-98.

"Temperature dependent defect properties from ion-irradiation in Pu(Ga)" J. Fluss, B. D. Wirth, M. Wall, M. J. Caturla, T. Diaz de la Rubia, and T. E. Felter, Journal of Alloys and Compounds 368 (2004) 62-74

"Modeling microstructure evolution of f.c.c. metals under irradiation in the presence of He", M. J. Caturla, T. Diaz de la Rubia, M. Fluss Journal of Nuclear Materials 323 (2003) 163-168

"Fused Silica Final Optics For Inertial Fusion Energy: Radiation Studies And System-Level Analysis", Jeffery F. Latkowski,* Alison Kubota, Maria J. Caturla, Sham N. Dixit, Joel A. Speth, And Stephen A. Payne, Fusion Science and Technology 43 (2003) 540 - 558.

**PI Dimitre Dimitrov**

C. Nieter and J. R. Cary, "VORPAL: a versatile plasma simulation code", J. Comput. Phys, vol. 196, pp. 448-473 (2004).

**PI Chris Ding**

MPH: a Library for Distributed Multi-Component Environment. Chris Ding and Yun He. Submitted to Int'l Journal of High Performance Computing.

ZioLib: a Parallel I/O Library, Woo-Sun Yang and Chris Ding, Oct 2003, LBNL Tech Report, LBNL-53521

**PI Julie Ditri**

V. I. Kovalchuk, J. L. d'Itri, "Catalytic Chemistry of Chloro- and Chlorofluorocarbon Dehalogenation: From Macroscopic Observations to Molecular Level Understanding." Applied Catalysis A: General, 271 (2004) 13-25.

V. Yu. Borovkov, D. R. Luebke, V. I. Kovalchuk, J. L. d'Itri, "Hydrogen-Assisted 1,2-Dichloroethane Dechlorination Catalyzed by Pt-Cu/SiO2: Evidence for Different Functions of Pt and Cu Sites." Journal of Physical Chemistry B, 107 (2003) 5568-5574.

**PI Jianjun Dong**

D. Hatch, H. Stokes, Jianjun Dong, J. Gunter, H. Hao, and J. Lewis, "SiC transition paths between the zinc-blend and rocksalt structure types", submitted

(H. Stokes, D. Hatch, Jianjun Dong, and J. Lewis, "Mechanisms of phase transition between the B1 and B2 structure types in NaCl and PbS", Phys. Rev. B 69, 174111 (2004).

Jianjun Dong, A.A. Kinkhabwala, and P.F. McMillan, "High-pressure polymorphism in phosphorus nitrides", Phys. Stat. Solid. B 241, 2319 (2004).

P.F. McMillan, S.K. Deb, and Jianjun Dong, "High pressure phase transition in beta-Ge3N4: a Raman scattering study", J. Raman Spectroscopy 28, 885 (2003).

**PI Sebastian Doniach**

J. Lipfert, J. Franklin, F. Wu and S. Doniach, Protein Misfolding and Amyloid Formation for the Peptide GNNQQNY from Yeast Prion Protein Sup35: Simulation by Reaction Path Annealing submitted fro publication

**PI William Dorland**

B. D. Jemella, M. A. Shay, J. F. Drake and B. N. Rogers, Impact of Frustrated Singularities on Magnetic Island Growth, Phys. Rev. Lett. 91, 125002, 2003.

M. A. Shay, J. F. Drake, M. Swisdak and B. N. Rogers, The scaling of embedded collisionless reconnection, Phys. Plasmas 11, 2199, 2004.

M. A. Shay and M. Swisdak, Three species collisionless reconnection: Effect of O+ on magnetotail reconnection, Phys. Rev. Lett. (in press 2004).

B. D. Jemella, J. F. Drake, and M. A. Shay, Singular Structure of Magnetic Islands Resulting from Reconnection, Phys. Plasmas (in press 2004).

C. Cattell, J. Dombeck, J. Wygant, J. F. Drake, M. Swisdak, et al., Cluster observations of electron holes in association with magnetotail reconnection and comparison to simulations, J. Geophys. Res. (in press 2004).

M. Swisdak, J. F. Drake, J. G. McIlhargey and M. A. Shay, The trnasition from anti-parallel to component magnetic reconnection, J. Geophys. Res. (submitted 2004).

J. F. Drake, M. A. Shay, M. Swisdak, W. Thongthai, Electron energization during magnetic reconnection, Phys. Rev. Lett. (submitted 2004).

**PI Philip Duffy**

J. Coquard, P.B. Duffy, and K.E. Taylor, 2004: Present and future surface climate in the western U.S. as simulated by 15 global climate models, Climate Dynamics, in press.

P.B. Duffy, B. Govindasamy, J. Iorio, J. Milovich, K. Taylor, M. Wehner, and S. Thompson, 2003: High Resolution Simulations of Global Climate, Part 1: Present Climate. Climate Dynamics, 21, 371-390.

B. Govindasamy, and P.B. Duffy, 2003: High Resolution Simulations of Global Climate, Part 2: Effects of Increased Greenhouse Gases. Climate Dynamic, 21, 391-404.

Iorio, J. P.Duffy, B. Govindasamy, S. Thompson, 2004: Effects of increased resolution on the simulation of daily precipitation statistics in the US, Climate dynamics (in press)

**PI Barry Dunietz**

Dunietz, B.D. and Markovic, N. and Ross, P.H. and Head-Gordon, M., The initiation of Electro-oxidation of CO on Pt based electrodes at full coverage conditions simulated by ab-initio electronic structure calculations, J.Phys.Chem B, 108, (2004), 9888.

Ugalde, J.M. and Dunietz, B.D and Dreuw, A. and Head-Gordon, M. and Boyd, R.J., The size of Fe(II) spin states and the spin dependence of the structure of Fe(II)-porphyrins, J.Phys.Chem B, 108, (2004), 4653.

## E

**PI Charlotte Elster**

"Three-Body Scattering at Intermediate Energies" H. Liu, Ch. Elster, W. Gloeckle nucl-th/0410051 and submitted to Phys Rev C

The Operator form of 3H (3He) Wave Function and its Spin Structure, I. Fachruddin, W. Gloeckle, Ch. Elster, A. Nogga, Phys. Rev. C69, 064002 (2004).

Model Study of Three-Body Forces in the Three-Body Bound State, H. Liu, Ch. Elster, W. Gloeckle, Few-Body Systems 33, 241 (2003).

The Nd Break-Up Process in Leading Order in a Three-Dimensional Approach, I. Fachruddin, Ch. Elster, W. Gloeckle, Phys. Rev. C68, 054003 (2003).

Lorentz Boosted NN Potentials for Few-Body Systems: Application to the three-nucleon bound state, H. Kamada, W. Gloeckle, J. Golak, Ch. Elster, Mod. Phys. Lett. A18, 124-127 (2003).

**PI Eric Esarey**

C. Nieter and J.R. Cary, "VORPAL: a versatile plasma simulation code", J. Comp. Phys. 196 (2004), p. 448.

R.M.G.M. Trines, L.P.J. Kamp, T.J. Schep, W.P. Leemans, E.H. Esarey and F.W. Sluijter, "Enhancement of high-energy electron production through suppression of Raman backscattering," Europhys. Lett. 66 (2004), p. 492.

C.G.R. Geddes, Cs. Toth, J. van Tilborg, E. Esarey, C.B. Schroeder, D.L. Bruhwiler, C. Nieter, J. Cary and W.P. Leemans, "High quality electron beams from a laser wakefield accelerator using plasma channel guiding," Nature (2004), accepted.

M.S. Hur, G. Penn, R. Lindberg and J.S. Wurtele, "Slowly varying envelope kinetic simulations of pulse amplification by Raman Backscattering," Phys. Plasmas (2004), accepted.

P. Messmer and D.L. Bruhwiler, "A parallel electrostatic solver for the VORPAL code," Comp. Phys. Comm. (2004), in press.

R.E. Giacone, J.R. Cary, C. Nieter, D.L. Bruhwiler, E.H. Esarey and W.P. Leemans, "Formation of clean single beams in laser wake field acceleration", Phys. Rev. Lett (2004), submitted.

R.R. Lindberg, A.E. Charman, J.S. Wurtele and L. Friedland, "Robust autoresonant excitation in the plasma beat-wave accelerator: A theoretical study," Phys. Rev. Lett. 93, 055001 (2004).

## F

**PI William Fawley**

Zholents, A.A. and Fawley, W.M., ``Proposal for Intense Attosecond Radiation from an X-Ray Free-Electron Laser'', Phys. Rev. Lett., 92, 224801 (2004).

**PI Andrew Felmy**

Rosso KM and Dupuis M (2004) Reorganization energy associated with small polaron mobility in iron oxide JOURNAL OF CHEMICAL PHYSICS 120 (15): 7050-7054.

Rosso KM, Smith DMA, and Dupuis M (2004) Aspects of aqueous iron and manganese (II/III) self-exchange electron transfer reactions JOURNAL OF PHYSICAL CHEMISTRY A 108 (24): 5242-5248.

Rustad JR, Loring JS, Casey WH (2004) Oxygen-exchange pathways in aluminum polyoxocations GEOCHIMICA ET COSMOCHIMICA ACTA 68 (14): 3011-3017 JUL 2004

Rustad JR, Rosso KM, Felmy AR (2004) Molecular dynamics investigation of ferrous-ferric electron transfer in a hydrolyzing aqueous solution: Calculation of the pH dependence of the diabatic transfer barrier and the potential of mean force JOURNAL OF CHEMICAL PHYSICS 120 (16): 7607-7615 APR 22 2004

E.J. Bylaska, D.A. Dixon, A.R. Felmy, T.L. Windus, E. Apra, C.-G. Zhan, and P.G. Tratnyek (2004),The Energetics of the Hydrolysis, Dehydrohalogenation, and Reductive Dehalogenation of 4,4-Dichloro-diphenyl-trichloroethane, Journal of Physical Chemistry, A , vol. 108, pages 5883-5893.

E. Apr`, E. J. Bylaska, D. J. Dean, A. Fortunelli, F. Gao, P. S. Kristi?, J. C. Wells, and T. L. Windus (2003) NWChem for Material Science, Computational Materials Science, vol. 28, pages 209-221.

M. Valiev, E. J. Bylaska, and J. H. Weare (2003), Bonding Structure of 3d Transition Metal Dimers With the Projector Augmented Plane Wave Method, Journal of Chemical Physics ), vol. 119, pages 5955-5964.

**PI Paul Fischer**

J.W. Lottes and P.F. Fischer "Hybrid Multigrid/Schwarz Algorithms for the Spectral Element Method,", J. Sci. Comp. To appear. (2004).

S. J. Thomas, J. M. Dennis, H. M. Tufo, and P. F. Fischer, ``A Schwarz Preconditioner for the Cubed-Sphere," SIAM J. Sci. Comp., Vol. 25, No. 2, pp 442-453 (2003).

F. X. Giraldo, J. B. Perot and P. F. Fischer, ``A spectral element semi-Lagrangian (SESL) method for the spherical shallow water equations,'' J. of Comp. Phys., 190 2, pp. 623-650 (2003).

J. D. Scheel, M. R. Paul, M. C. Cross, and P. F. Fischer ``Traveling waves in rotating Rayleigh-Binard Convection: Analysis of modes and mean flow,'' Phys. Rev. E (to appear). K.-H. Chiam, M. C. Cross, H. S. Greenside, and P. F. Fischer ``Transport of Passive Scalars by Spiral Defect Chaos in Rayleigh-Binard Convection,'' submitted (Aug. 2003).

T. Iliescu and P.F. Fischer ``Backscatter in the Rational LES Model," Computers and Fluids (to appear).

P.F. Fischer and J.W. Lottes, "Hybrid Schwarz-Multigrid Methods for the Spectral Element Method: Extensions to Navier-Stokes,", Proc. of the 15th Int. Conf. on Domain Decomposition Methods, Berlin, 2003.

Paul Fischer, Frederic Hecht, and Yvon Maday, "A Parareal in Time Semi-implicit Approximation of the Navier-Stokes Equations," Proc. of the 15th Int. Conf. on Domain Decomposition Methods, Berlin, 2003.

**PI Graham Fleming**

Energy transfer pathways in Photosystem I studied by one and two color photon echo spectroscopy, H. M. Vaswani, J. Stenger, M. Yang, P. Fromme, G. R. Fleming, In press.

The Mechanism of Energy Transfer and Trapping in Photosystem I., H. M. Vaswani, M. Yang, A. Damjanovic, and G. R. Fleming. In Proceedings of Femtochemistry VI, Ultrafast Molecular Events in Chemistry and Biology, pp.401-408 Elsevier, (2004).

Chlorophyll Fluorescence Quenching by Xanthophylls, A. Dreuw, G.R. Fleming and M. Head-Gordon. Phys. Chem. Chem. Phys., 5, 3247-3256, (2003).

**PI Ching-Yao Fong**

C. Y. Fong, L. H. Yang, J. E. Pask, and S. Dag, 'Electronic and magnetic properties in zincblende structure half-metal superlattices', Appl. Phys. Letts. 84, 239 (2004). b.

C. Y. Fong and M. C. Qian, 'New spintronic superlattices composed of half-metallic compounds with zinc-blende structure', J. Phys.: Condens. Matter 16, 1, (2004). c.

M. C. Qian, C. Y. Fong, W. E. Pickett, J. E. Pask, L. H. Yang and S. Dag, 'Spin-polarized ballistic transport in a thin superlattice of zincblende half metallic compounds', submitted to Physical Review B. d.

M. C. Qian, C. Y. Fong, W. E. Pickett, and Huai-Yu Wang, 'An ab inito investigation on the zinc-blende MnAs nanocrystallite', J. Appl. Phys. 95, 7459 (2004). e.

M. C. Qian, C. Y. Fong, and L. H. Yang, 'Coexistence of a localized majority spin moment and an itinerant minority spin channel in MnC', Phys. Rev. B (Brief report) 70, 1 (2004).

**PI Alberto Franceschetti**

Lin-Wang Wang, Marco Califano, Alex Zunger, and Alberto Franceschetti, "Pseudopotential Theory of Auger Processes in CdSe Quantum Dots", Phys. Rev. Lett. 91, 056404 (2003).

M. Califano, A. Zunger, and A. Franceschetti, "Efficient Inverse Auger Recombination at Threshold in CdSe Nanocrystals", Nano Letters (Communication) 4(3), 525-531 (2004).

Marco Califano, Alex Zunger, and Alberto Franceschetti, "Direct carrier multiplication due to inverse Auger scattering in CdSe quantum dots", Appl. Phys. Lett. 84, 2409 (2004).

Marco Califano, Alex Zunger, and Alberto Franceschetti, "Radiative decay of bright and dark excitons in CdSe nanocrystal quantum dots", submitted to Phys. Rev. Lett.

Marco Califano, Alex Zunger, and Alberto Franceschetti, "Lifetime and polarization of the radiative decay of excitons, trions and biexcitons in CdSe nanocrystal quantum dots", submitted to Phys. Rev. B.

**PI Joachim Frank**

P.S. Umesh Adiga, Ravi Malladi, William Baxter, and Rober M. Glaeser A binary segmentation approach for boxing ribosome particles in cryo EM micrographs, Journal of structural biology 145(2004) 142-151.

**PI Stuart Freedman**

A High Sensitivity Search for Anti-Neutrino's from the Sun and other Sources at KamLAND", KamLAND Collaboration, Phys. Rev. Lett. 92, 021802 (2003).

"Measurement of Neutrino Oscillation with KamLAND: Evidence for Spectral Distortion", KamLAND Collaboration, Submitted to Phys. Rev. Lett.

**PI Arthur Freeman**

Screened-exchange determination of the optical properties of large gap insulators: CaF2, (M. Kim, Y.-J. Zhao, A.J. Freeman, and W. Mannstadt) Appl. Phys. Lett., 84, 3579 (2004).

Electronic structure and light-induced conductivity in a transparent refractory oxide, (J.E. Medvedeva, A.J. Freeman, M.I. Bertoni, and T.O. Mason) Phys. Rev. Lett., 93, 016408 (2004).

Hopping versus bulk conductivity in transparent oxides: 12CaO.7Al2O3, (J.E. Medvedeva, and A.J. Freeman) Appl. Phys. Lett., 85, 955 (2004).

Combining high conductivity with complete optical transparency: A band-structure approach, (J.E. Medvedeva, and A.J. Freeman), submitted to Phys. Rev. B.

Electronic structure properties and BCS superconductivity in beta-pyrochlore oxides: KOs2O6, (R. Saniz, J. E. Medvedeva, Lin-Hui Ye, T. Shishidou, and A. J. Freeman), accepted to Phys. Rev. B.

**PI Alex Friedman**

A. Friedman, "Simulation of Intense Beams for Heavy Ion Fusion," Proc. 15th International Symposium on Heavy Ion Inertial Fusion, Princeton, NJ, 7-11 June 2004 (in press).

D.P Grote, "Simulation of Integrated Beam Experiment Design," Proc. 15th International Symposium on Heavy Ion Inertial Fusion, Princeton, NJ, 7-11 June 2004 (in press).

S.M. Lund, D.P. Grote, E. P. Lee and R.C. Davidson, "Simulations of Beam Emittance Growth from the Collective Relaxation of Space-Charge Non-uniformities," Proc. 15th International Symposium on Heavy Ion Inertial Fusion, Princeton, NJ, 7-11 June 2004 (in press); submitted to Nuclear Instruments and Methods in Physics Research A (2004).

W. M. Sharp, J. J. Barnard, D. P. Grote, C. M. Celata, S. S. Yu, D. V. Rose and D.R. Welch, "Simulation of Drift-Compression for Heavy-Ion-Fusion," Proc. 15th International Symposium on Heavy Ion Inertial Fusion, Princeton, NJ, 7-11 June 2004 (in press).

J.-L. Vay, P. Colella, J. W. Kwan, P. McCorquodale, D. B. Serafini, A. Friedman, D. P. Grote, G. Westenskow, J.-C. Adam, A. Hiron, and I. Haber, "Application of Adaptive Mesh Refinement to Particle- In-Cell Simulations of Plasmas and Beams," Phys. Plasmas 11, 2928 (2004).

E. Henestroza, S. Eylon, P. K. Roy, S. S. Yu, A. Anders, F. M. Bieniosek, W. G. Greenway, B. G. Logan, R. A. MacGill, D. B. Shuman, D. L. Vanecek, W. L. Waldron, W. M. Sharp, T. L. Houck, R. C. Davidson, P. C. Efthimion, E. P. Gilson, A. B. Sefkow, D. R. Welch, D. V. Rose, and C. L. Olson, "Design and characterization of a neutralized-transport experiment for heavy-ion fusion," Phys. Rev. ST Accel. Beams 8, 083501 (2004).

S. M. Lund and B. Bukh, "Influence of conducting plate boundary conditions on the transverse envelope equations describing intense ion beam transport," Phys. Rev. ST Accel. Beams 7, 064201 (2004).

D. P. Grote, E. Henestroza, and J. W. Kwan, "Design and simulation of a multibeamlet injector for a high-current accelerator,'' Phys. Rev. ST Accel. Beams 6, 014202 (2003).

D. R. Welch, T. C. Genoni, D. V. Rose, B. V. Oliver, R. E. Clark, C. L. Olson, and S. S. Yu, "Assisted pinched transport of heavy ion beams in a fusion chamber," Phys. Plasmas 10, 2442 (2003).

W. M. Sharp, D. A. Callahan, M. Tabak, S. S. Yu, P. F. Peterson, D. R. Welch, D. V. Rose, and C. L. Olson, "Modeling Chamber Transport for Heavy-Ion Fusion," Fusion Science & Technology 43, 393 (2003).

**PI Charlotte Froese-Fischer**

C. Froese Fischer and G. Tachiev, Breit-Paul energy levels, lifetimes, and transition probabilities for beryllium-like to neon-like sequences, in Atomic Data and Nuclear Data Tables, Vol. 87, No.1 pp 1-184 (2004).

**PI Miguel Furman**

Ji Qiang, Miguel A. Furman and Robert D. Ryne (LBNL), "Parallel Particle-In-Cell Simulation of Colliding Beams in High Energy Accelerators," LBNL-52600, Nov. 2003; Proc. SC2003, Phoenix, AZ, Nov. 15-21, 2003; http://www.sc-conference.org/sc2003/inter_cal/inter_cal_detail.php?eventid=10694#2

Y. Cai, M. Pivi (SLAC), M.A. Furman (LBNL), "Buildup of Electron Cloud in the PEP-II Particle Accelerator in the Presence of a Solenoid Field and with Different Bunch Pattern," SLAC-PUB-10164, LBNL-54689, Sep 2003; http://prst-ab.aps.org/PRSTAB/v7/i2/e024402.

R. Cimino (LNF-INFN-Frascati and CERN), I. R. Collins (CERN), M. A. Furman (LBNL), M. Pivi (SLAC), F. Ruggiero (CERN), G. Rumolo (GSI Darmstadt), and F. Zimmermann (CERN), "Can Low Energy Electrons Affect High Energy Physics Accelerators?," CERN-AB-2004-012 (ABP), LBNL-54594, SLAC-PUB-10350, February 9, 2004; Phys. Rev. Lett. 93, 014801 (2004). http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000093000001014801000001&idtype=cvips

Ji Qiang, Miguel A. Furman and Robert D. Ryne (LBNL), "A Parallel Particle-In-Cell Model for Beam-Beam Interaction in High Energy Ring Colliders," LBNL-54598, May 2004. J. Comp. Phys. 198, Issue 1, 20 July 2004, Pages 278-294. http://dx.doi.org/doi:10.1016/j.jcp.2004.01.008

## G

**PI Alan Garfinkel**

Omichi, C, Lamp, ST, Lin, SF, Yang, J, Baher, A, Zhou, S, Attin, M, Lee, MH, Karagueuzian, HS, Kogan, B, Qu, Z, Garfinkel, A, Chen, PS and Weiss, JN (2004). "Intracellular Ca Dynamics in Ventricular Fibrillation." Am J Physiol Heart Circ Physiol. 286: H1836-44

Weiss, JN, Chen, PS, Wu, TJ, Siegerman, C and Garfinkel, A (2004). "Ventricular Fibrillation: New Insights into Mechanisms." Ann N Y Acad Sci 1015: 122-132.

Xie, F, Qu, Z, Yang, J, Baher, A, Weiss, JN and Garfinkel, A (2004). "A simulation study of the effects of cardiac anatomy in ventricular fibrillation." J Clin Invest 113(5): 686-93.

**PI Bruce Garrett**

J.E. Jaffe, M. Dupuis, M. Gutowski, First-Principle Study of Band Offsets in alpha- Cr2O3/alpha-Fe2O3(0001) Interfaces, Phys. Rev. B, 69, 205106, (2004).

I.N. Yakovkin, M. Gutowski, The SrTiO3/Si(001) Epitaxial Interface: A Density Functional Theory Study, Phys. Rev. B, accepted for publication.

Sotiris S. Xantheas and Edoardo Apr`, J. Chem. Phys. 120, 823 (2004).

**PI Ahmed Ghoniem**

M. Marzouk and A. F. Ghoniem. K-means clustering for partition and dynamic load balance of parallel hierarchical N-body simulation. Submitted to Journal of Computational Physics.

Y. M. Marzouk. Vorticity structure and evolution in a transverse jet with new algorithms for scalable particle simulation. PhD Thesis, MIT. 2004.

Y. M. Marzouk, and A. F. Ghoniem, Vorticity transformation mechanisms and mixing in a transverse jet. To appear at the 57th APS Annual Meeting of the Division of Fluid Dynamics, Seattle, WA, November 2004.

D. Wee, Y. Marzouk, and A. F. Ghoniem, K-means clustering and diffusive interpolation for high-resolution vortex particle methods. To appear at the 57th APS Annual Meeting of the Division of Fluid Dynamics, Seattle, WA, November 2004.

D. Wee, Y. M. Marzouk, and A. F. Ghoniem, Lagrangian simulation of a jet in crossflow at a finite Reynolds number. To appear at the 43rd AIAA Aerospace Sciences Meeting and Exhibit, Reno, NV, Jan 2005.

Y. M. Marzouk and A. F. Ghoniem, Vorticity formulation for an actuated jet in crossflow. 42nd AIAA Aerospace Sciences Meeting, Reno, NV, January 2004

**PI Robert Glaeser**

C. Yang, E. G. Ng, and P.A. Penczek, "Matrix-free Constructions of Circulant and Block Circulant Preconditioners". To appear in Numerical Linear Algebra and Applications (2004).

C. Yang, E. G. Ng and P. A. Penczek, "Unified 3-D Structure and Projection Orientation Refinement Using Quasi-Newton Algorithm". To appear in Journal of Structure Biology (2004).

**PI James Glimm**

S. Dutta, E. George, J. Glimm, J. Grove, H. Jin, T. Lee, X. Li, D. H. Sharp, K. Ye, Y. Yu, Y. Zhang, and M. Zhao. Shock wave interactions in spherical and perturbed spherical geometries. Nonlinear Analysis, Elsevier 2004.

S. Dutta, E. George, J. Glimm, X. L. Li, A. Marchese, Z. L. Xu, Y. M. Zhang, J. W. Grove and D. H. Sharp. Numerical methods for the determination of mixing. Laser and Particle Beams, 21: 437-442, 2003.

L. Li, J. Glimm, and X.-L. Li. All isomorphic distinct cases for multi-component interfaces in a block. J. Comp. Appl. Mathematics, 152: 236-276, 2003.

J. Glimm, J. W. Grove, Y. Kang, T. Lee, X. Li, D. H. Sharp, Y. Yu, K. Ye and M. Zhao. Errors in numerical solutions of spherically symmetric shock physics problems. Contemporary Mathematics, 2004. University at Stony Brook Preprint Number SB-AMS-04-03, Los Alamos National Laboratory number LA-UR-04-0713.

J. Glimm, H. Jin, M. Laforest, F. Tangerman, and Y. Zhang. A two pressure numerical model of two fluid mixing. SIAM J. Multiscale Model. Simul., 1: 458-484, 2003.

S. Dutta, J. Glimm, J. W. Grove, D. H. Sharp, and Y. Zhang. Error comparison in tracked and untracked spherical simulations. Computers and Mathematics with Applications, 2003, accepted. University at Stony Brook Preprint Number AMS-03-10.

E. George and J. Glimm. Self similarity of Rayleigh-Taylor mixing rates. Phys. Fluids, 2004, submitted. University at Stony Brook Preprint Number AMS-04-05.

J. Glimm, J. W. Grove, Y. Kang, T. Lee, X. Li, D. H. Sharp, Y. Yu, K. Ye and M. Zhao. Statistical riemann problems and a composition law for errors in numerical solutions of shock physics problems. SISC, 2003, In Press. University at Stony Brook Preprint Number SB-AMS-03-11, Los Alamos National Laboratory number LA-UR-03-2921.

H. Jin, X. F. Liu, T. Lu, B. Cheng, J. Glimm, and D. H. Sharp. Rayleigh-Taylor mixing rates for compressible flow. Phys. Fluids, 2004, submitted. University at Stony Brook Preprint Number AMS-04-06, Los Alamos National Laboratory number LA-04-1384.

Y. Zhang, P. Drake, J. Glimm, J. Grove, and D. H. Sharp. Radiation coupled front tracking simulations for laser driven shock experiments. J. Nonlinear Analysis, 2004, submitted. Los Alamos National Laboratory number LA-UR-04-2381.

**PI Balasubraman Govindasamy**

P.B. Duffy, B. Govindasamy, J. Iorio, J. Milovich, K. Taylor, M. Wehner, and S. Thompson, 2003: High Resolution Simulations of Global Climate, Part 1: Present Climate. Climate Dynamics, 21, 371-390.

B. Govindasamy, and P.B. Duffy, 2003: High Resolution Simulations of Global Climate, Part 2: Effects of Increased Greenhouse Gases. Climate Dynamic, 21, 391-404.

Iorio, J. P.Duffy, B. Govindasamy, S. Thompson, 2004: Effects of increased resolution on the simulation of daily precipitation statistics in the US, Climate dynamics (in press)

**PI Stephen Gray**

Theoretical study of dielectrically coated metallic nanowires J. M. Oliva and S. K. Gray, Chem. Phys. Lett. 379, 325-331 (2003).

Optical scattering from isolated metal nanoparticles and arrays G. A. Wurtz, J. S. Im, S. K. Gray, and G. P. Wiederrecht, J. Phys. Chem. B 107, 14191- 14198 (2003).

The equilibrium constants for molecular hydrogen adsorption in carbon nanotubes based on iteratively determined nano-confined bound states T. Lu, E. M. Goldfield, and S. K. Gray, J. Theor. Comp. Chem. 2, 621-626 (2003).

Quantum states of molecular hydrogen and its isotopes in single-walled carbon nanotubes T. Lu, E. M. Goldfield, and S. K. Gray, J. Phys. Chem. B 107, 12989-12995 (2003).

Quantum wave packet and quasiclassical trajectory studies of OH + CO: Influence of the reactant channel well on thermal rate constants D. M. Medvedev, S. K. Gray, E. M. Goldfield, M. J. Lakin, D. Troya, and G. C. Schatz, J. Chem. Phys. 120, 1231-1238(2004).

A new expression for the direct quantum mechanical evaluation of the thermal rate constant D. M. Medvedev and S. K. Gray, J. Chem. Phys. 120, 9060-9070 (2004).

Quantum dynamics of vibrationally activated OH-CO reactant complexes Y. He, E. M. Goldfield, and S. K. Gray, J. Chem. Phys., in press (2004).

Surface plasmons at single nanoholes in Au-films L. Yin, V. K. Vlasko-Vlasov, A. Rydh, J. Pearson, U. Welp, S.-H. Chang, S. K. Gray, G. C. Schatz, D. E. Brown, and C. W. Kimball, Appl. Phys. Lett., 85, 467 (2004).

Controlled spatiotemporal excitation of metal nanoparticles with femtosecond pulses T.W. Lee and S.K. Gray, Phys. Rev. B, submitted (2004).

**PI Chris Greene**

"Photofragmentation of the H3 molecule, including Jahn-Teller coupling effects" V. Kokoouline, C.H. Greene Phys. Rev. A 69 (3): Art. No. 032711 MAR 2004

"Dissociative recombination of polyatomic molecules: a new mechanism" C. H. Greene, V. Kokoouline Phys. Scripta T1110, 178 (2004)

"Triatomic dissociative recombination theory: Jahn-Teller coupling among infinitely many Born-Oppenheimer surfaces" V. Kokoouline and C.H. Greene Faraday Discussion 127, 413 (2004). Two Body:

"Atom-Molecule Laser Fed by Stimulated Three-Body Recombination" B. Borca, J.W. Dunn, V. Kokoouline, C.H. Greene Phys. Rev. Lett. 91, 070404 (2003) R-Matrix:

Tonzani S., Greene C.H. "Electron-molecule scattering calculations in a 3D finite element R-matrix approach" S. Tonzani, C.H. Greene J. Chem. Phys., in press, (2004)

**PI Keith Gubbins**

F. R. Hung, G. Dudziak, M. Sliwinska-Bartkowiak and K.E. Gubbins, Freezing/Melting Behavior within Carbon Nanotubes, Mol. Phys. 102 (2004), 223-234

M. Sliwinska-Bartkowiak, F. R. Hung, E. E. Santiso, B. Coasne, F. R. Siperstein and K. E. Gubbins, Effect of Confinement on Freezing in Cylindrical Pores Adsorption, accepted (2004)

B. Coasne, K. E. Gubbins, F. R. Hung and M. Sliwinska-Bartkowiak, Freezing and Melting of Binary Mixtures Confined in a Nanopore Mol. Phys., accepted (2004)

B. Coasne, K. E. Gubbins, F. R. Hung, J. Czwartos and M. Sliwinska-Bartkowiak, Freezing of Mixtures Confined in a Slit Nanopore Adsorption, submitted (2004)

Thermodynamic and transport properties of water confined in carbon nanopores A. Striolo, A. A. Chialvo, P. T. Cummings, and K. E. Gubbins, Water Adsorption in Carbon-Slit Nanopores, Langmuir, 19 (2003) 8583-8591.

A. Striolo, K. E. Gubbins, A. A. Chialvo, and P. T. Cummings, Simulated Water Adsorption Isotherms in Carbon Nanopores, Molecular Physics, 102 (2004) 243.

A. Striolo, K. E. Gubbins, A. A. Chialvo, and P. T. Cummings, Effect of Pore Connectivity on Water Adsorption Isotherms in Non-Activated Graphitic Nanopores, Adsorption, accepted (2004).

A. Striolo, P. K. Naicker, A. A. Chialvo, P. T. Cummings, and K. E. Gubbins, Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylindrical Nanopores, Adsorption, submitted (2004).

**PI Rajan Gupta**

Mass dependence of the hairpin vertex in quenched QCD. Stephen R. Sharpe, Phys.Rev. D69 (2004) 034504

Perturbative matching of staggered four-fermion operators with hypercubic fat links. Weonjong Lee, Stephen Sharpe, Phys.Rev. D68 (2003) 054510

Unphysical Operators in Partially Quenched QCD. Stephen R. Sharpe, Ruth S. Van de Water. Phys.Rev. D69 (2004) 054027

The phase diagram of twisted mass lattice QCD. Stephen R. Sharpe, Jackson M. S. Wu hep-lat/0407025

Light pseudoscalar decay constants, quark masses, and low energy constants from three-flavor lattice QCD. MILC Collaboration: C. Aubin, C. Bernard, C. DeTar, Steven Gottlieb, E.B. Gregory, U.M. Heller, J.E. Hetrick, J. Osborn, R. Sugar, D. Toussaint. hep-lat/0407028

**PI Maciej Gutowski**

S.A. Chambers, T. Droubay, T.C. Kaspar, M. Gutowski, Experimental Determination of the Valence Band Maximum for SrTiO3 and TiO2 Anatase by X-ray and Ultraviolet Photoemission, J. Vac. Sci. Technol. B (Proceedings of the 31st Conference on the Physics and Chemistry of Semiconductor Interfaces (PCSI)), 22, 2205, (2004).

S.A. Chambers, T. Droubay, T.C. Kaspar, M. Gutowski, M. van Schilfgaarde, Accurate Valence Band Maximum Determination for SrTiO3(001), Surf. Sci. Lett., 554, 81, (2004).

J.E. Jaffe, M. Gutowski, Differences and Similarities between ZrO2 and HfO2 from the Monoclinic to the Cotunnite Phase, Phys. Rev. B, submitted for publication.

J.E. Jaffe, M. Dupuis, M. Gutowski, First-Principle Study of Band Offsets in alpha-Cr2O3/alpha-Fe2O3(0001) Interfaces, Phys. Rev. B, 69, 205106, (2004).

I.N. Yakovkin, M. Gutowski, The SrTiO3/Si(001) Epitaxial Interface: A Density Functional Theory Study, Phys. Rev. B, accepted for publication.

M. Gutowski, T. Autrey, Computational Studies of Boron/Nitrogen and Aluminum/Nitrogen Compounds for Chemical Hydrogen Storage, Prepr. Pap. - Am. Chem. Soc., Div. Fuel Chem. 49, 275, (2004).

T. Autrey, A. Gutowska, L. Li, J. Linehan, M. Gutowski, Chemical Hydrogen Storage in Nanostructured Materials. Control of Hydrogen Release and Reactivity from Ammonia Borane Complexes, Prep. Pap. - Am. Chem. Soc., Div. Fuel Chem. 49, 150, (2004).

M. Haranczyk, M. Gutowski, Fluorine-Substituted Phenols as Probes to Study Intermolecular Proton Transfer Induced by Excess Electron Attachment to Uracil-Phenol Complexes, Internet Electronic Journal of Molecular Design (IEJMD), 3, 368, (2004), http://www.biochempress.com

I. Dabkowska, J. Rak, M. Gutowski, J.M. Nilles, S.T. Stokes, K.H. Bowen, Barrier-Free Intermolecular Proton Transfer Induced by Excess Electron Attachment to the Complex of Alanine with Uracil, J. Chem. Phys., 120, 6064, (2004).

M. Haranczyk, I. Dabkowska, J. Rak, M. Gutowski, J.M. Nilles, S.T. Stokes, D. Radisic, K.H. Bowen, Excess Electron Attachment Induces Barrier-Free Proton Transfer in Anionic Complexes of Thymine and Uracil with Formic Acid, J. Phys. Chem. B, 108, 6919, (2004).

I. Dabkowska, J. Rak, M. Gutowski, J.M. Nilles, S.T. Stokes, D. Radisic, K.H. Bowen, Barrier-Free Proton Transfer in Anionic Complex of Thymine with Glycine, Phys. Chem. Chem. Phys., 6, 4351, (2004).

M. Haranczyk, J. Rak, M. Gutowski, D. Radisic, S.T. Stokes, J.M. Nilles, K.H. Bowen, Effect of Hydrogen Bonding on Barrier-Free Proton Transfer in Anionic Complexes of Uracil with Weak Acids: (U?HCN)- versus (U?H2S)-, Isr. J. Chem. (Joshua Jortner special issue), 44, issue no. 1-2 (2004).

I. Dabkowska, M. Gutowski, J. Rak, Interaction with Glycine Increases the Stability of a Mutagenic Tautomer of Uracil. A Density Functional Theory Study, J. Am. Chem. Soc., submitted for publication.

J.H. Miller, A. Aceves-Gaona, M.B. Ernst, M. Haranczyk, M.S. Gutowski, E.R. Vorpagel, M. Dupuis, Molecular Energetics of Clustered Damage Sites, Radiat. Res., special issue on the 3rd International Workshop on Space Radiation Research, 2004, Port Jefferson, NY, submitted for publication.

M. Haranczyk, M Gutowski, Valance and Dipole-Bound Anions of the Most Stable Tautomers of Guanine, J. Am. Chem. Soc., submitted for publication.

R.Bachorz, M. Haranczyk, I. Dabkowska, J. Rak, M. Gutowski, Anion of the Formic Acid Dimer as a Model for Intermolecular Proton Transfer Induced by Excess Electron Attachment, J. Chem. Phys., submitted for publication.

## H

**PI Stephan Haas**

"Quantum Antiferromagnetism in Quasicrystals", S. Wessel, A. Jagannathan, and S. Haas, Phys. Rev. Lett. 90, 177205 (2003).

"Adaptive Design of Nano-Scale Dielectric Structures for Photonics", Y. Chen, Y. Rong, W. Li, S. Haas, and A.F.J. Levi, to be published in J. Appl. Phys 94, 6065 (2003)

JAP 95, 1420 (2004)

PRL 92, 157202 (2004)

PRB accepted (2004) cond-mat/0311397

PRL accepted (2004) cond-mat/0403375

APL accepted (2004) cond-mat/0402346

**PI Salman Habib**

The Semiclassical Regime of the Chaotic Quantum-Classical Transition, Benjamin D. Greenbaum, Salman Habib, Kosuke Shizume, and Bala Sundaram, Phys. Rev. Lett. (submitted) quant-ph/0401174

**PI Edward Hamilton**

Nonadiabatic alignment of asymmetric top molecules: Rotational revivals M. Poulsen, E. Peronne, H. Stapelfeldt, C. Bisgaard, S. Viftrup, E. Hamilton, and T. Seideman, J. Chem. Phys. 121, 783 (2004).

Nonadiabatic laser induced alignment of iodobenzene molecules M. Poulsen, E. Peronne, H. Stapelfeldt, C. Bisgaard, E. Hamilton, and T. Seideman, Phys. Rev. A, submitted.

**PI Bruce Harmon**

"Structure and Stability of the Si(105) surface", C. V. Ciobanu, V. B. Shenoy, C. Z. Wang, and K. M. Ho, Surf. Sci. Lett. 544, L715 (2003).

"Self-assembly of steps on Si(113) surfaces: an atomistic perspective", C. V. Ciobanu, D. T. Tambe, V. B. Shenoy, C. Z. Wang, and K. M. Ho, Phys. Rev. B 68 (Rapid Commun.), 201302 (2003).

"Heat-induced transformation of nanodiamond into a tube-shaped fullerence: A molecular dynamics simulation", Gun-Do Lee, C.Z. Wang, Jaejun Yu, Euijoon Yoon, K.M. Ho, Phys. Rev. Lett. 91, 265701 (2003).

"Medium-Sized silicon oxide clusters by Si3O3-ring assembly", W.C. Lu, C.Z. Wang and K.M. Ho, Chem. Phys. Lett. 378, 225 (2003).

"Melting of small Sn clusters by ab initio molecular dynamics simulations", F.-C. Chuang, C. Z. Wang, S. Ogut, James. R. Chelikowsky, and K. M. Ho, Phys. Rev. B 69, 165408 (2004).

"Core energy and peierls stress of screw dislocation in Molybdenum: a periodic cell tight-binding study", Ju Li, C. Z. Wang, J.-P. Chang, W. Cai, V. Bulatov, K. M. Ho, and S. Yip Phys. Rev. B (to appear)

"Impact of Interface Relaxation on Nanoscale corrugation in Pb/Si(111) Islands", Z. L. Chan, C. Z. Wang, M. Hupalo, M. C. Tringides, W. C. Lu, and K. M. Ho, Phys. Rev. Lett. (submitted)

"Ab initio Molecular Dynamics Simulation of liquid Al_xGe_1-x Alloys", Songyou Wang, C. Z. Wang, F. C. Chuang, J. R. Morris, and K. M. Ho, Phys. Rev. B (submitted).

"An ab initio calculation of the structure and energies of {1012} twin boundaries in Zr, Ti, and Mg," J. R. Morris, Y. Y. Ye and M. H. Yoo, to appear in Phil. Mag.

"Ab initio calculation of bulk and defect properties of ductile rare-earth intermetallic compounds," J. R. Morris, Y. Y. Ye, Y. B. Lee, B. N. Harmon, K A. Gschneidner, Jr., and Alan M. Russell, Acta Mat.52, 4849-4857 (2004).

Fabrication of photonic band gap crystals using microtransfer molded templates, W. Y. Leung, H. Kang, K. Constant, D. Cann, C.-H. Kim, R. Biswas, M. M. Sigalas, and K.-M. Ho, J. Appl. Phys. 93, 5866 (2003).

Enhanced complete photonic band gap in the optimized planar diamond structure, R. Biswas, I. El-Kady, and K.-M. Ho, Photonics and Nanostructures 1, 15 (2003).

Lattice symmetry applied in transfer matrix methods for photonic crystals. L.L. Lin, Z-Y. Li, K.-M. Ho, J. Appl. Physics. 94, 811 (2003).

Application of structural symmetries in the plane-wave based transfer matrix method for three dimensional photonic crystal waveguides. Phys Rev B 68, 245117 (2003).

**PI Robert Harrison**

G. G. Maisuradze, D. L. Thompson, A. F. Wagner, and M. Minkoff, "Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications," Journal of Chemical Physics, (also MCS Preprint No. 1083), Vol. 119, No. 19, 10002-10014, November 15, 2003.

Kawano, Y. Guo, D. L. Thompson, A. F. Wagner, and M. Minkoff, "Improving the Accuracy of Interpolated Potential Energy Surfaces by Using an Analytical zeroth-Order Potential Function," Journal of Chemical Physics,, (also MCS Preprint No. 1137) Vol 120, No. 14, 6414-6422, April 8, 2004.

Y. Guo, A. Kawano, D. L. Thompson, A. F. Wagner, and M. Minkoff, "Interpolating moving least-squares methods for fitting potential energy surfaces: Applications to classical dynamics calculations," Journal of Chemical Physics (also MCS Preprint No. 1188), to appear, Vol 121, No. 9, Sept. 1, 2004.

G. G. Maisuradze, A. Kawano, D. L. Thompson, A. F. Wagner, and M. Minkoff, "Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System," Journal of Chemical Physics, (also MCS Preprint No. 1188), resubmitted with revisions.

Kurt Sattelmeyer, "Use of 2h and 3h-p-like Coupled-Cluster Tamm-Danncoff Approaches for the Equilibrium Properties of Ozone", in press, Chem. Phys. Lett.

R. Olson, M.S. Gordon, K. Christe and D. Dixon, "[N5]+[N5]-, ...," J. Phys. Chem., submitted for publication.

Michael Schuurman, et al. "The heats of formation of HNCO and NCO revisited: Definitive ab initio results via focal point analysis", submitted.

**PI Wick Haxton**

M. Bender, G.F. Bertsch and P-H. Heenen, "Correlation energies by the generator coordinate mathod: computational aspects for quadrupolar deformations," Physical Review C69 034340 (2004).

K. Hagino, G.F. Bertsch and P-G. Reinhard, "Quadrupole correlation energy by the generator coordinate method," Physical Review C68 024306 (2003).

**PI Martin Head-Gordon**

Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations, Y. Jung, Y. Shao, M.S. Gordon, D.J. Doren and M. Head-Gordon, J. Chem. Phys 119, 10917-10923 (2003).

Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bateriochlorin and bacteriochlorophyll-spheroidene complexes, A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007-4016 (2004).

Aromaticity of 4-membered ring 6?-electron systems: N2S2 and Li2C4H4, Y. Jung, T. Heine, P.v.R. Schleyer and M. Head-Gordon, J. Am. Chem. Soc. 126, 3132-3138 (2004).

The spatial size of Fe(II) spin states and the spin-dependence of the structure of Fe(II)-porphyrins, J.M. Ugalde, B. Dunietz, A. Dreuw, M. Head-Gordon and R.J. Boyd, J. Phys. Chem. B 108, 4653-4657 (2004)

What is the nature of the long bond in the (TCNE)2(2?) ? dimer?, Y. Jung and M. Head-Gordon, Phys. Chem. Chem. Phys. 6, 2008-2011 (2004).

Initiation of electro-oxidation of CO on Pt-based electrodes at full coverage conditions simulated by ab initio electronic structure calculations, B.D. Dunietz, N. Markovic, G. Somorjai, P.N. Ross and M. Head-Gordon, J. Phys. Chem B 108, 9888-9892 (2004)

Antes, I., D. Chandler, H. Wang and G. Oster, "The unbinding of ATP from F1-ATPase," Biophys. J., 85, 695-706 (2003).

Maibaum, L. and D. Chandler, "A coarse-grained model of water confined in a hydrophobic tube," J. Phys. Chem. B, 107, 1189-1193 (2003).

Maibaum, L. , A. R. Dinner and D. Chandler. "Micelle Formation and the Hydrophobic Effect, " J. Phys. Chem. B 108, 6778-6781 (2004).

Jung, Y., J.P. Garrahan and D. Chandler. "Excitation lines and the breakdown of Stokes-Einstein relations in super-cooled liquids," Phys. Rev. E, 69, 061205.1-061205.7 (2004).

**PI Teresa Head-Gordon**

N. Fawzi, V. Chubukov, L.A. Clark, S. Brown & T. Head-Gordon (2004). Influence of denatured and intermediate states of folding on protein aggregation. Protein Science, submitted.

S. Brown & T. Head-Gordon (2004). Intermediates in the folding of proteins L and G. Protein Sci. 13, 958-970.

S. Crivelli & T. Head-Gordon (2004). A new load balancing strategy for the solution of dynamical large tree search problems using a hierarchical approach. IBM R&D Journal 48, 153-160.

S. Brown & T. Head-Gordon (2003). Cool-walking: a new markov chain monte carlo sampling method. J. Comp. Chem. PAK Symposium 24, 68-76.

T. Head-Gordon & S. Brown (2003). Minimalist models for protein folding and design. Curr. Opin. Struct. Biol. 13, 160-167.

S. Brown, N. Fawzi, & T. Head-Gordon (2003). Coarse-grained sequences for protein folding and design. Proc. Natl. Acad. Sci 100, 10712-10717

E. Eskow, B. Bader, R. Byrd, S. Crivelli, T. Head-Gordon, V. Lamberti and R. Schnabel (2003). An optimization approach to the problem of protein structure prediction. Submitted to Math Programming series B.

**PI Eric Held**

Free-boundary simulations of DIII-D plasmas with the NIMROD code, S.E. Kruger, C.R. Sovinec, D.D. Schnack, E.D. Held, accepted in Computer Physics Communications, 2004.

Nonlocal Closures for Plasma Fluid Simulations, E.D. Held, J.D. Callen, C.C. Hegna, C.R. Sovinec, T.A. Gianakon, and S.E. Kruger, Physics of Plasmas, 11 (2419) May 2004.

Unified Form for Parallel Ion Viscous Stress in Magnetized Plasmas, E.D. Held, Physics of Plasmas, 10 (4708) December 2003.

Conductive Electron Heat Flow along an Inhomogeneous Magnetic Field, E.D. Held, J.D. Callen, and C.C. Hegna, Physics of Plasmas, 10 (3933) October 2003.

**PI Brian Hingerty**

"Solution Structure of an O6-[4-oxo-4-(3-Pyridyl)butyl]guanine Adduct in an 11mer DNA Duplex: Evidence for Formation of a Base Triplex", L. A. Peterson, C. Vu, B. E. Hingerty, S. Broyde and M. Cosman, Biochemistry 42, 13134-13144 (2003).

"Structural and Stereoisomer Effects of Model Estrogen Quinone-Derived DNA Adducts: N6-(2-Hydroxyestron-6(alpha,beta)-yl)-2'-deoxyadenosine and N2-(2-Hydroxyestron-6(alpha,beta)- yl)-2'deoxyguanine", L. Wang, B. E. Hingerty, R. Shapiro and S. Broyde, Chemical Res. in Tox, 17, 311-324 (2004).

**PI Justin Hnilo**

Boyle, J., D. Williamson, R. Cederwall, M. Fiorino, J. Hnilo, J. Olsen, T. Phillips, G. Potter, S. Xie, 2004: Diagnosis of CAM2 in NWP configureation, J. Geophys. Res., submitted.

Phillips, T. J., G. Potter, D. L. Williamson, R. Cederwall, J. Boyle, M. Fiorino, J. Hnilo, J. Olson, J. J. Yio, and S. Xie, 2004: Evaluating parameterizations in general circulation models: Climate simulation meets weather prediction. Bull. Amer. Meteor. Soc., 84, accepted.

Xie, S., M. Zhang, J. Boyle, R. T. Cedarwall, G. L. Potter, and W. Lin, 2004: Impact of a revised convection triggering mechanism on cam2 model simulations: Results from short-range forecasts. J. Geophys. Res., in press.

Williamson, D. L., J. Boyle, R. Cederwall, M. Fiorino, J. Hnilo, J. Olson, T. Phillips, G. Potter, and S. Xie, 2004: Moisture and temperature budgets at the ARM Southern Great Plains site in forecasts with the CAM2. J. Geophys. Res., 84, submitted.

## I

**PI Hong Im**

Wang, Y. and Trouve, A. (2004), "Artificial acoustic stiffness reduction in fully compressible, direct numerical simulation of combustion," Combust. Theory Modelling, v. 8, pp. 633-660.

Wang, Y. and Rutland, C. J. (2004), "Effects of temperature and equivalence ratio on the ignition of n-heptane fuel droplets in turbulent flow," Proc. Combust. Inst., v. 30, in press.

Yoo, C. S. and Im, H (2004), "Transient dynamics of edge flames in a laminar nonpremixed hydrogen-air counterflow," Proc. Combust. Inst., v. 30, in press.

Sankaran, R., Im, H. G., Hawkes, E. R. & Chen, J. H. (2004), "The effects of nonuniform temperature distribution on the ignition of a lean homogeneous hydrogen-air mixture," Proc. Combust. Inst., v. 30, in press

## J

**PI Bing Jap**

P.J. Walian and B.K. Jap (2003) "A new era in membrane channel biology" Structure 11, 1467-1468.

P.J. Walian, T.A. Cross and B.K. Jap (2004) "Structural genomics of membrane proteins" Genome Biology 5, 215.

Y.D. Kwon, I. Nagy, P.D. Adams, W. Baumeister and B.K. Jap (2004) "Crystal structures of the Rhodococcus proteasomes with and without its pro-peptide: Implications for the role of the pro-peptide in proteasome assembly" J. Mol. Biol. 335, 233.

**PI Stephen Jardin**

E. A. Lazarus et al., "Simulation of A Discharge for the NCSX Stellarator," Fusion Science and Tech, 46, 209 (2004).

P. R. Garabedian et al., "Reactors with Stellarator Stability and Tokamak Transport," to appear in Fusion Science and Tech.

L. P. Ku et al., "A Compact Quasi-axisymmetric Stellarator Reactor," Proc. of 20th IEEE/NPSS Symposium on Fusion Engineering, San Diego, CA (2003).

L. P. Ku et. al., " Development of Compact Quasi-Axisymmetric Stellarator Configurations," 14th International Stellarator Workshop, Greifswald, Germany (2003).

J. Lyon et al., "Optimization of Stellarator Reactor Parameters," to appear in Fusion Science and Tech.

R. Samtaney. Suppression of the Richmyer-Meshkov instability in the presence of a magetic field. Physics of Fluids, Volume 15, No. 8, pp: L53-56, 2003.

R. Samtaney, S. C. Jardin, P. Colella and D. F. Martin. 3D Adaptive mesh refinement simulation of pellet injection in tokamaks. Computers Physics Communications, to appear 2004. Also PPPL Report No. 3891, October 2003.

V. Wheatley, D. I. Pullin and R. Samtaney, Regular refraction of a MHD shock at an oblique planar density interface. Journal of Fluid Mechanics, to appear 2004.

J. A. Breslau, S. C. Jardin, and W. Park, Simulation Studies of the Role of Reconnection in the Current Hole experiments in JET, Phys. Plasmas, 10, 1665 (2003)

W. Park, J. A. Breslau, J. Chen, et al, Nonlinear Simulation Studies of Tokamaks and STs, Nuclear Fusion, 43, 483 (2003)

S.Jardin, "A Triangular Finite Element with First-Derivative Continuity Applied to Fusion MHD Applications", J. Comp. Phys, 2004

H.R.Strauss, "Nonlinear magnetohydrodynamics in the Dag confinement configuration", Phys. Plasmas 11(3): 1236-1239 Mar 2004

G.W. Hammett, S.C. Jardin, and BC Stratton, "Non-existence of normal tokamak equilibria with negative central current", Physics of Plasmas 10 4048-4052 Oct 2003

V.S. Lukin and S.C.Jardin, "Magnetohydrodynamic modeling of two-dimensional reconnection in the Magnetic Reconnection Experiment", Physics of Plasmas, 10 : 3131-3138 Aug 2003

**PI Julius Jellinek**

THEORETICAL DETERMINATION OF ELECTRON BINDING ENERGY SPECTRA OF ANIONIC MAGNESIUM CLUSTERS P. H. Acioli and J. Jellinek Eur. Phys. J. D 24, 27-32 (2003)

COLLISIONLESS FRAGMENTATION OF NON-ROTATING Nin (n=4-14) CLUSTERS: A MOLECULAR DYNAMICS STUDY H. Avci, M. Civi, Z. B. Guvenc, and J. Jellinek J. Phys. B: At. Mol. Opt. Phys. 36, 3487-3507 (2003)

METAL CLUSTERS AND METALLICITY: THE PARADIGM OF MAGNESIUM J. Jellinek and P. H. Acioli Metal-Ligand Interactions in Molecular-, Nano-, Micro-, and Macro-Systems in Complex Environments, N. Russo, D. R. Salahub, and M. Witko, Eds., Kluwer Academic Publishers, Dordrecht, 2003, pp. 121-152

REACTIVITY OF THE Nin(T) (n=54,55,56) CLUSTERS WITH D2 (v,j) MOLECULE: MOLECULAR DYNAMICS SIMULATIONS S. Ozcelik, Z.B. Guvenc, P. Durmus, and J. Jellinek Surf. Sci. 566-568, 377-382 (2004)

STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL BERYLLIUM CLUSTERS: A THEORETICAL STUDY S. Srinivas and J. Jellinek J. Chem. Phys. (in press)

**PI Chueng-Ryong Ji**

Electromagnetic structure of the rho meson in the light front quark model, H.-M.Choi and C.-R.Ji, Phys. Rev. D, in press (2004); hep-ph/0402114.

Investigating the parity of the exotic Theta baryon from the kaon photoproduction, B.-G.Yu,T.-K.Choi and C.-R.Ji, Phys. Rev. C, in press (2004); nucl-th/0312075.

Radiative scalar meson decays in the light-front quark model, M.A.DeWitt, H.-M.Choi and C.-R.Ji, Phys. Rev. D68, 054026(2003).

Trnasition form factors between pseudoscalar and vector mesons in light-front dynamics, B.Bakker, H-M.Choi and C.-R.Ji, Phys. Rev. D67, 113007(2003).

Molar mass estimate of dark matter from the dark mass distribution measurements, Y.Mishchenko and C.-R.Ji, Phys. Rev. D68, 063503(2003).

**PI Donald Johnson**

Schaack, T. K., T. H. Zapotocny, A. J. Lenzen and D. R. Johnson, 2004: Global climate simulation with the University of Wisconsin global hybrid isentropic coordinate model. J. Climate, 17, 2998-3016.

## K

**PI Sidney Kahana**

A. Pastorello, L. Zampieri, M. Turatto, E. Cappellaro, S. Benetti, W. P. S. Meikle, D. Branch, E. Baron, F. Patat, M. Armstrong, G. Altavilla, M. Salvo, and M. Riello, Low Luminosity Type II Supernovae: Spectroscopic and Photometric Evolution, MNRAS, (2004), 347, 74--94.

R. C. Thomas, David Branch, E. Baron, Ken'ichi Nomoto, Weidong Li, Alexei V. Filippenko On the Geometry of the High-Velocity Ejecta of the Peculiar Type Ia Supernova 2000cx, Ap. J. (2004), 601, 1019--1030.

P. Hauschildt and E. Baron, Improved discretization of the wavelength derivative term in CMF operator splitting numerical radiative transfer, A&A (2004), 417, 317--324.

David Branch, R. C. Thomas, E. Baron, D. Kasen, K. Hatano, Ken'ichi Nomoto, Weidong Li, Alexei V. Filippenko, R. Rudy, Direct Analysis of Spectra of the Peculiar Type Ia Supernova 2000cx, ApJ, (2004), in press.

E. Baron and P. Hauschildt, Co-moving frame radiative transfer in spherical media with arbitrary velocity fields, A&A (2004), in press.

C. Fransson, P. M. Challis, R. A. Chevalier, A. V. Filippenko, R. P. Kirshner, C. Kozma, D. C. Leonard, T. Matheson, E. Baron, P. Garnavich, B. Leibundgut, P. Lundqvist, R. McCray, N. Panagia, M. M. Phillips, C. S. J. Pun, B. Schmidt, G. Sonneborn, N. B. Suntzeff, L. Wang, and J. C. Wheeler, Hubble Space Telescope and Ground-Based Observations of SN 1993J and SN 1998S: CNO Processing in the Progenitors, Ap. J., (2004), submitted.

D. Branch, E. Baron, R. C. Thomas, D. Kasen, W. Li, and A. V. Filippenko Reading the Spectra of the Most Peculiar Type Ia Supernova 2002cx, PASP, (2004), in press.

Travis S. Barman, Peter H. Hauschildt, France Allard, Model Atmospheres for Irradiated Stars in pre- Cataclysmic Variables, ApJ (2004), in press.

E. Baron, P. Nugent, D. Branch, and P. Hauschildt, Type II Supernovae as Cosmological Probes: A SEAM Distance to SN 1999em, PRL, submitted.

**PI Martin Karplus**

R. Bitetti-Puzer, W. Yang, and M. Karplus, Generalized ensembles serve to improve the convergence of free energy simulations, Chem. Phys. Lett. 377, 633-641 (2003).

Q. Cui, G. Li, J. Ma, and M. Karplus, A normal mode analysis of structural plasticity in the biomolecular motor F1-ATPase, J. Mol. Biol. 340, 345-372 (2004).

W. Yang, R. Bitetti-Putzer, and M. Karplus, Free energy simulations: Use of reverse cumulative averaging to determine the equilibrated region and the time required for convergence, J. Chem. Phys. 120, 2618-2628 (2004).

W. Yang, R. Bitetti-Putzer, and M. Karplus, Chaperoned alchemical free energy simulations: A general method for QM, MM, and QM/MM potentials, J. Chem. Phys. 120, 9450-9453 (2004).

A. van der Vaart, J. Ma, and M. Karplus, the Unfolding Action of GroEL on a Protein Substrate, Biophys. J. 87, 562-573 (2004).

Y. Q. Gao, W. Yang, R. A. Marcus, and M. Karplus, A model for the cooperative free energy transduction and kinetics of ATP hydrolysis by F1-ATPase, Proc. Natl. Acad. Sci. USA 100, 11339-11344 (2003).

R. J. Petrella, and M. Karplus, The role of carbon-donor hydrogen bonds in stabilizing tryptophan conformations, Proteins: Struc. Func. Bio. 54, 716-726 (2004).

A. Banerjee, W. Yang, M. Karplus, and G. L. Verdine, Disulfide trapping of a repair enzyme interrogating undamaged DNA elucidate recognition of damaged DNA, submitted to Nature.

**PI Thomas Katsouleas**

Plasma wakefield acceleration in self-ionized gas or plasmas, Phys. Rev. E 68, 047401, 2003

Meter-Scale Plasma-Wakefield Accelerator Driven by a Matched Electron Beam, Rev. Lett. 93 , 014802 (2004)

Plasma Accelerators at the Energy Frontier and on Tabletops, Physics Today 56, 47 (2003).

On the Possibility of a Multi-bunch Plasma Afterburner for Linear Colliders, submitted to Phys. Rev. Special Topics Acc. & Beams, 2004.

**PI Ricky Kendall**

M.-S. Wu, R. A. Kendall, S. Aluru, ``A Tunable Collective Communication Framework on Cluster of SMPs,'' Procedings of the IASTED International Conference on Parallel and Distributed Computing and Networks (PDCN 2004), Innsbruck, Austria, February 17-19, pp. 56-63 2004.

J. Bentz and R. A. Kendall, ``Parallelization of general matrix multiply routines using OpenMP,'' in the Proceedings of the Workshop on OpenMP Applications and Tools, WOMPAT 2004, Houston, TX, May 17-18, 2004.

M.S. Wu, R. A. Kendall, and S. Aluru, ``Exploring Collective Communications on a Cluster of SMPs,'' in the Proceedings of 7th International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia2004, Omiya Sonic City, Tokyo Area, Japan, July 20-22, pp. 114-117, 2004.

J. Bentz and R. A. Kendall, ``Parallelization of general matrix multiply routines using OpenMP,'' submitted to Lecture Notes in Computer Science.

**PI Davd Keyes**

S. Bhowmick, L. McInnes, B. Norris, and P. Raghavan, The Role of Multi-Method Linear Solvers in PDE- Based Simulations, Proceedings of the 2003 International Conference on Computational Science and its Applications, ICCSA 2003, Montreal, Canada May 18 - May 21, 2003. Lecture notes in Computer Science 2677, pp. 828-839, 2003.

Xiaoye S. Li, An Overview of SuperLU: Algorithms, Implementation, and User Interface, Tech. Report LBNL-53848, Lawrence Berkeley National Laboratory, September, 2003. To appear in a special issue of ACM Trans. Math. Software on the Advanced Computational Software Collection.

H. MacMillan, T. Manteuffel, and S. McCormick, First-order system least squares and electrical impedance tomography, SIAM J. Numer. Anal. 42 (2004), pp. 461-483.

M. Brezina, R. Falgout, S. MacLachlan, T. Manteuffel, S. McCormick, and J. Ruge, Adaptive smoothed aggregation (aSA), SIAM J. Sci. Comp. 25 (2004), pp. 1896-1920.

V. Akcelik, J. Bielak, G. Biros, I. Epanomeritakis, A. Fernandez, O. Ghattas, E. Kim, D. O'Hallaron, and T. Tu, High-resolution forward and inverse earthquake modeling on terascale computers, Proceedings of SC2003, Phoenix, AZ, November 2003.

G. Biros and O. Ghattas, Inexactness Issues in the Lagrange-Newton-Krylov-Schur method, in Large- Scale PDE-Constrained Optimization, L. Biegler, O. Ghattas, M. Heinkenschloss, and B. van Bloemen Waanders, eds., Springer-Verlag, Lecture Notes in Computational Science and Engineering series, Heidelberg, 2003.

B. Hientzsch, Domain decomposition preconditioners for spectral Nedelec elements in two and three dimensions, in Domain Decomposition Methods in Science and Engineering, R. Kornhuber et al, eds., Springer, LNCSE, 2004, pp. 597-604.

B.C. Lee, R. Vuduc, J. Demmel, K. Yelick. "Performance models for evaluation and automatic tuning of symmetric sparse matrix-vector multiply." Proceedings of the International Conference on Parallel Processing, Montreal, August 2004 (to appear).

E-J. Im, K. Yelick, R. Vuduc. "SPARSITY: Framework for optimizing sparse matrix-vector multiply." International Journal of High Performance Computing Applications, 18 (1), pp. 135-158, February 2004.

A.C. Hindmarsh, P.N. Brown, K.E. Grant, S.L. Lee, R. Serban, D.E. Shumaker, and C.S. Woodward, SUNDIALS: Suite of Nonlinear and Differential/Algebraic Equation Solvers, ACM Transactions on Mathematical Software, submitted, 2003.

**PI Kwiseon Kim**

The Inverse Band Structure Approach: Find the Atomic Configurations that has Desired Electronic Properties" by A. Zunger, S.V. Dudiy, K. Kim, W.B. Jones, submitted to the Proceedings of the 27th International Conference on the Physics of Semiconductors (IOP, 2004)

"Material Design via Genetic Algorithms for Semiconductor Alloys and Superlattices" by K. Kim, P.A. Graf, W.B. Jones, submitted to the Proceedings of the 27th International Conference on the Physics of Semiconductors (IOP, 2004)

**PI Sung-Hou Kim**

Higher Order Ramachandran Maps (2004) Bioinformatics, (in press).

Choi IG, Kwon J, Kim SH Local feature frequency profile: A method to measure structural similarity in proteins PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 101 (11): 3797-3802 MAR 16 2004.

**PI Richard Klein**

Crockett, R., Colella, P., Fisher, R., Klein, R. I., & McKee, C. F. 2004, J. Comp. Phys., submitted

Krumholz. M. R., McKee, C. F., & Klein, R. I., 2004a, ApJ, 611, 399 Krumholz, M. R., McKee, C. F., & Klein, R. I., 2004b, ApJ, submitted

**PI John Klepeis**

A. J. Williamson, C. Bostedt, L. Pizzagalli, T. van Buuren, T. M. Willey, L. J. Terminello and G. Galli, Probing the Electronic Density of States of Germanium Nanoparticles: A Method for Determining Atomic Structure, Nano Lett. 4, 1041 (2004).

A. Puzder, A.J. Williamson, F. Reboredo and G. Galli, Structural Stability and Optical Properties of Nanomaterials with Reconstructed Surfaces, Phys. Rev. Lett. 91, 157405 (2003).

D. Prendergast, J.C. Grossman, A.J. Williamson, J.L. Fattebert and G. Galli, Optical properties of silicon nanoparticles in the presence of water: A first principles theoretical analysis, J. Amer. Chem. Soc. in press.

A. Puzder, A.J. Williamson and G. Galli, Self-Healing of CdSe Nanoparticles: A First Principles Study, Phys. Rev. Lett. 92, 217401 (2004).

E. Draeger, J.C. Grossman, A.J. Williamson and G. Galli, Optical Properties of Silicon Nanoclusters: The role of Synthesis, J. Chem. Phys. 120, 10807 (2004).

E. Draeger, J.C. Grossman, A.J. Williamson and G. Galli, Synthesis dynamics of passivated silicon nanoclusters, Phys. Stat. Solidi B 239, 11 (2003).

A. Puzder, A.J. Williamson, J.C. Grossman and G. Galli, Optical Emission of Silicon nanoclusters, J. Amer. Chem. Soc. 125, 2786 (2003).

**PI Kwok Ko**

K. Ohmi, M. Tawada, Y. Cai, S. Kamada, K. Oide, and J. Qiang, Phys. Rev. Lett, 92, 214801 (2004).

**PI Boris Kogan**

Omichi C, Lamp ST, Lin SF, Yang J, Baher A, Zhou S, Attin M, Lee MH, Karagueuzian HS, Kogan B, Qu Z, Garfinkel A, Chen PS, Weiss JN. Intracellular Ca dynamics in ventricular fibrillation. Am J Physiol Heart Circ Physiol 2004; 286: H1836-H1844.

Samade R, Kogan B. The properties of the cardiac cell mathematical model with the Markovian representation of potassium channel gating processes under high pacing rate (Computer simulation study). Proceedings of the International Conference on Mathematics and Engineering Techniques in Medicine and Biological Sciences 2004.

Huffaker R, Lamp ST, Weiss JN, Kogan B. Intracellular calcium cycling, early afterdepolarizations, and reentry in simulated long QT syndrome. Heart Rhythm (in press) 2004.

**PI Joel Koplik**

Self-affine fronts in self-affine fractures, Phys. Rev. Lett. 92, 014501 (2004), G. Drazer, H. Auradou, J. Koplik and J.-P. Hulin.

Microstructure and velocity fluctuations in sheared suspensions, J. Fluid Mech. 511, 237 (2004), G. Drazer, J. Koplik, B. Khusid and A. Acrivos.

Wetting and particle absorption in nanoflows, submitted to Phys. Fluids (2004), G. Drazer, J. Koplik, B. Khusid and A. Acrivos.

**PI Veerabhadra Kotamarthi**

Kotamarthi, V. R., M. Lazaro, Y.-S. Chang, D. E. James, J. Kuiper, and S. Pulugurtha (2004). Air Quality Impacts of Desert Wind-Blown Dust in a Southwestern U. S. Urban Valley: Preliminary Results from High-Resolution 3-D Model Simulations. Preprints, Sixth Conference on Atmospheric Chemistry: Air Quality in Megacities. CD-ROM, Seattle, WA, AMS, January, 12.

Harris, L and V. R. Kotamarthi, The characteristics of the Chicago Lake Breeze and its Effects on Trace Particle Transport: Results from and Episodic Event Simulation. Submitted to the Journal of Applied Meteorology, 2004.

Kotamarthi, V, R., P. V. Doskey, J. Weinstein, S. Springstien, J. S. Gaffney, and N. A. Marley, Modeling of trace gases measured from the North-Central Mexico forest fire smoke plume over Phoenix, AZ. Submitted to Atmospheric Environment, 2004.

Jeffrey S. Gaffney, Nancy A. Marley, Mary M. Cunningham, and V. Rao Kotamarthi, 7Be Measurements in the Houston and Phoenix Urban areas: An Estimation of Upper Atmospheric Ozone Contributions, Accepted for Publication, AWMA Journal, 2004.

**PI Steven Krueger**

Luo, Y., S. K. Krueger, and S. Moorthi, 2004: Cloud Properties Simulated by a Single-Column Model. Part 1: Comparison to Cloud Radar Observations of Cirrus Clouds. Submitted to J. Atmos. Sci., Sep 2003; revised, June 2004.

## L

**PI Andrew Lacis**

Q. Ma and R. H. Tipping, A Simple Analytical Parameterization for the Water Vapor Millimeter Wave Foreign Continuum. J. Quant. Spect. Radiat. Transfer 82, 517-531 (2003).

J. Boissoles, C. Boulet, R. H. Tipping, A. Brown, and Q. Ma, Theoretical Calculation of the Translation-Rotation Collision-Induced Absorption in N2-N2, O2-O2, and N2-O2 Pairs. J. Quant. Spect. Radiat. Transfer 82, 505-516 (2003).

A. P. Mishra, T. K. Balasubramanian, R. H. Tipping, and Q. Ma Absorption Spectroscopy in Solid Hydrogen: Challenges to Experimentalists and Theorists. J. Mol. Structure 695-696, 103-109 (2004).

**PI Susan Lamb**

McDowell, J. C.; Clements, D. L.; Lamb, S. A.; Shaked, S.; Hearn, N. C.; Colina, L.; Mundell, C.; Borne, K.; Baker, A. C.; Arribas, S.Chandra Observations of Extended X-Ray Emission in Arp 220, 2003, ApJ, 591.

**PI Jodi Lamoureux**

G.M. Bernstein, B. Jain; "Dark Energy Constraints from Weak Lensing Cross-Correlation Cosmography"; Astrophysical Journal 600 (2004) 17-25.

B. Jain, A. Taylor; "Cross-correlation Tomography: Measuring Dark Energy Evolution with Weak Lensing"; Phys.Rev.Lett. 91 (2003) 141302

M. White, C. Vale; "Simulations of weak gravitational lensing"; astro-ph/0312133.

R. Massey, A. Refregier, J. Rhodes; "Probing Dark Matter and Dark energy with Space-Based Weak Lensing"; astro-ph/0403229.

R. Massey, A. Refregier, D. Bacon, R. Ellis; "An Enlarged Cosmic Shear Survey with the William Herschel Telescope"; astro-ph/0404195.

R. Massey, A. Refregier, D. Bacon; "Shapelets 'multiple multipole' shear measurement methods"; astro-ph/0408568.

R. Massey, A. Refregier; "Polar Shapelets"; astro-ph/0408445

**PI Uzi Landman**

"On the Electronic and Atomic Structures of Small AuN- (N=4-14) Clusters: A Photoelectron Spectroscopy and Density-Functional Study", H. Hakkinen, B. Yoon, U. Landman, Xi Li, H.J. Zhai, L,-S. Wang, J. Phys. Chem. A 107, 6168 (2003).

"Small is different: energetic, structural, thermal, and mechanical properties of passivated nanocluster assemblies", U. Landman and W.D. Luedtke, Faraday Discussion of the Chemical Society 125, 1 (2004), Introductory Lecture to the 125th Faraday Discussion at Liverpool, June 2003.

"Frictional Forces and Amontons' Law: From the Molecular to the Macroscopic Scale", J. Gao, W.D. Luedtke, D. Gourdon, M. Ruths, J.N. Israelachvili, U. Landman, Feature Article, in J. Phys. Chem. B 108, 3410 (2004). Cover article.

"Hydrogen in gold nanowires: structure and electronic conductance of dissociative and molecular states", R.N. Barnett, H. Hakkinen, A. Scherbakov, and U. Landman, Nanoletters (2004).

**PI Jean-Noel Leboeuf**

Candy J, Waltz RE, Dorland W., "The local limit of global gyrokinetic simulations", Physics of Plasmas, vol.11, no.5, May 2004, pp.L25-8.

Ernst DR, Bonoli PT, Catto PJ, Dorland W, Fiore CL, Granetz RS, Greenwald M, Hubbard AE, Porkolab M, Redi MH, Rice JE, Zhurovich K. Role of trapped electron mode turbulence in internal transport barrier control in the alcator C-mod Tokamak", Physics of Plasmas, vol.11, no.5, May 2004, pp.2637-48.

Gombosi TI, Powell KG, De Zeeuw DL, Clauer CR, Hansen KC, Manchester WB, Ridley AJ, Roussev II, Sokolov IV, Stout QF, Toth G. "Solution-adaptive magnetohydrodynamics for space plasmas: Sun-to- Earth simulations", Computing in Science & Engineering, vol.6, no.2, March-April 2004, pp.14-35. Publisher: IEEE Comput. Soc, USA.

Romanelli M, Bourdelle C, Dorland W. "Effects of high density peaking and high collisionality on the stabilization of the electrostatic turbulence in the frascati Tokamak upgrade", Physics of Plasmas, vol.11, no.8, Aug. 2004, pp.3845-53

"The scaling of embedded collisionless reconnection," M. A. Shay, J. F. Drake, M. Swisdak, B. N. Rogers, Phys. Plasmas, Vol. 11, p. 2199, 2004.

"The temporal structure of the fast convective flow in the plasma sheet: Comparison between observerations and two-fluid simulations," S. Ohtani, M. A. Shay, T. Mukai, J. Geophys. Res., 109, A03210, doi:10.1029/2003JA010002, 2004.

L. F. Wanex, V. I. Sotnikov, B. S. Bauer, and J. N. Leboeuf, "Linear analysis of stabilizing mechanisms for the kink instability", Phys. Plasmas 11, 1372-1378 (2004).

V. I. Sotnikov, B. S. Bauer, J. N. Leboeuf, P. Hellinger, P. Travnicek and V. Fiala, "Development of global magnetohydrodynamic instabilities in z-pinch plasmas in presence of non-ideal effects", Phys. Plasmas 11, 1897-1907 (2004).

P.-A. Gourdain and J.-N. Leboeuf, "Contour dynamics method for solving the Grad-Shafranov equation with applications to high beta equilibria", Phys. Plasmas 11, 4372-4381 (2004).

James C. Kniep, Jean-Noel G. Leboeuf, and Viktor K. Decyk,"Gyrokinetic Particle-In-Cell Calculations of Ion Temperature Gradient Driven Turbulence with Parallel Nonlinearity and Strong Flow Corrections", Computer Physics Communications, In Press, August 2004.

V. I. Sotnikov, B. S. Bauer, J. N. Leboeuf ,P. Hellinger, P. Travnicek and V. Fiala," Hybrid Simulations of Z-Pinches", Computer Physics Communications, In Press, August 2004.

H. Karimabadi, P.L. Pritchett, W. Daughton, and D. Krauss-Varban, "Ion-Ion Kink Instability in the Magnetotail: 2. Three-Dimensional Full Particle and Hybrid Simulations and Comparison with Observations," J. Geophys. Res., 108(A11), 1401, doi:10.1029/2003JA010109, 2003.

P.L. Pritchett and F.V. Coroniti, "Three-Dimensional Collisionless Magnetic Reconnection in the Presence of a Guide Field," J. Geophys. Res., 109, A01220, doi:10.1029/2003JA009999, 2004.

P.L. Pritchett and F.V. Coroniti, "Reconnection-Generated Plasma Flows Interacting with the Near-Earth Plasma Sheet," J. Geophys. Res., submitted, 2004.

P.L. Pritchett and F.V. Coroniti, "Onset and Saturation of Guide-Field Magnetic Reconnection," Phys. Plasmas, submitted, 2004.

**PI Frank Lee**

"Electric Polarizability of Neutral Hadrons from Lattice QCD", J. Christensen, W. Wilcox, F.X. Lee, L. Zhou, hep-ph/0408024, submitted to Phys. Rev. D

"A study of pentaquarks on the lattice with overlap fermions", N. Mathur, F.X. Lee, A. Alexandru, C. Bennhold, Y. Chen, S.J. Dong, T. Draper, I. Horvath, K.F. Liu, S. Tamhankar, J.B. Zhang, hep-ph/0406196, Phys. Rev. D (in press)

"The Sequential Empirical Bayes Method: An Adaptive Constrained-Cuve Fitting Algorithm for Lattice QCD", Y. Chen, S.J. Dong, T. Draper, I. Horvath, F.X. Lee, K.F. Liu, N. Mathur, C. Srinivasan, J.B. Zhang, hep-lat/0405001, submitted to Phys. Rev. D

**PI Wei-li Lee**

Alfven Waves in Gyrokinetic Plasmas, W. W. Lee and H. Qin, Phys. Plasmas , 3196 (August, 2003)

Parallel Data Streaming Implemented for Gyrokinetic Toroidal Code, S. Klasky, S. Either, Z. Lin, K. Martins, D. McCune, and R. Samtangey, Proceedings of the ACM/IEEE Conference on Supercomputing, (November 2003).

Turbulence Spreading and Transport Scaling in Global Gyrokinetic Particle Simulation, Z. Lin and T. S. Hahm, Phys. Plasmas 11, 1099-1108 (March 2004).

Turbulence Spreading into Linearly Stable Zone and Transport Scaling, T. S. Hahm, P. H. Diamond, Z. Lin, K. Itoh, and S.-I. Itoh, Plasma Phys. Contr. Fusion 46, A323-A333 (May 2004).

Porting the 3D Gyrokinetic Particle-in-Cell Code GTC to the NEC SX-6 Vector Architecture: Perspectives and Challenges, S. Ethier and Z. Lin, to appear in Computer Physics Communications, 2004.

Theoretical and Numerical Properties of a Gyrokinetic Plasma: issues related to transport time scale simulation, W. W. Lee, to appear Computer Physics Communications (2004).

A Gyrokinetic Electron and Fully Kinetic Ion Particle Simulation Model, Y. Lin, X. Y. Wang, Z. Lin, and L. Chen, submitted to Phys. Plasmas, 2004.

Dynamics of Turbulence Spreading in Magnetically Confined Plasmas, O. D. Gurcan, P. H. Diamond, T. S. Hahm, and Z. Lin, submitted to Phys. Plasmas, 2004.

Self-correcting MultigridSolver, J. L. V. Lewandowski, PPPL Report 3976 (submitted for publication).

**PI William Lester**

A.C. Kollias, and W. A. Lester Jr. "Quantum Monte Carlo and Electron Localization Function Study of the Electronic Structure of CO2+" J. Mol. Struct. THEOCHEM. 634. 1 (2003).

C. Schuetz, M. Frenklach, A. C. Kollias, and W. A. Lester Jr., "Geometry Optimization in Quantum Monte Carlo with Solution Mapping: Application to Formaldehyde," J. Chem. Phys. 119, 9386 (2003).

A. Aspuru-Guzik, O. El Akramine, J. C. Grossman, and W. A. Lester, Jr., "Quantum Monte Carlo for Electronic Excitations of Free-Base Porphyrin," J. Chem. Phys. 120, 3049, (2004).

A.C. Kollias, O. Couronne, and W. A. Lester, Jr., "Quantum Monte Carlo Study of the Reaction: Cl + CH3OH -> CH2OH + HCl," J. Chem. Phys. 121, 1357 (2004).

**PI Michael Levi**

Albert et al. (2004) PASP submitted

Huterer, Kim, Krauss, & Broderick, ApJ, accepted

Blanc et al. (2004) A&A, 423, 881

Garavini et al. (2004) AJ, 128, 387

Kim et al. (2004) MNRAS, 347, 909

Rhodes et al. (2004) APh, 20, 377

Knop et al. (2003) ApJ, 598, 102

**PI M.C. Lin**

"Ab Initio Studies of Alkyl Radical Reactions: Combination and Disproportionation Reactions of CH3 with C2H5 and the Decomposition of Chemically Activated C3H8", R. S. Zhu, Z. F. Xu and M. C. Lin, J. Chem. Phys., 120, 6566 - 73 (2004).

"Thermal Decomposition of Ethanol. III. Kinetics and Mechanism for the CH3 + C2H5OH Reaction", Z. F. Xu, J. Park and M. C. Lin, J. Chem. Phys., 120, 6593 - 99 (2004).

Kinetics and Mechanisms for the Reactions of Phenyl Radical with Ketene and its Deuterated Isotopomer: An Experimental and Computational Study, Y. M. Choi and M. C. Lin, ChemPhysChem, (2004), 5(2), 225-232.

"Kinetics of Phenyl Radical Reactions with Propane, n-Butane, n-Hexane and n-Octane: Reactivity of C6H5 toward the Secondary C-H Bond of Alkanes" J. Park, Liming Wang and M. C. Lin, Int. J. Chem. Kinet. 2004, 36(1), 49-56

"Quantum Chemical/vRRKM Study on the Thermal Decomposition of Cyclopentadiene ", I. V. Tokmakov, L. V. Moskaleva, and M. C. Lin, Int. J. Chem. Kin. (2004), 36(3), 139-151.

**PI Yu Lin**

Lin, Y., X. Y. Wang, Z. Lin, and L. Chen, A gyrokinetic electron and fully kinetic ion particle simulation model, Phyisics of Plasmas, submitted, 2004.

**PI Feng Liu**

Guang-Hong Lu, Martin Cuma, and Feng Liu, Quantitative understanding of strain stabilization of Ge/Si(105) surface from first-principles,submitted to Physical Review Letters.

**PI Keh-Fei Liu**

``Chiral Logs in Quenched QCD'', Y. Chen, S.J. Dong, T. Draper, I. Horvath, F.X. Lee, K.F. Liu, N. Mathur, J.B. Zhang, Phys. Rev. D70, 034502 (2004) [hep-lat/0304005]

``A study of pentaquarks on the lattice with overlap fermions'', N. Mathur, F.X. Lee, A. Alexandru, C. Bennhold, Y. Chen, S.J. Dong, T. Draper, I. Horvath, K.F. Liu, S. Tamhankar, J.B. Zhang, submitted to Phys. Rev. D [hep-ph/0406196]

``Roper Resonance and S_{11}(1535) from Lattice QCD'', N. Mathur, S.J. Dong, T. Draper, I. Horvath, F.X. Lee, K.F. Liu, J.B. Zhang, submitted to Phys. Rev. Lett. [hep-ph/0306199]

``The Sequential Empirical Bayes Method: An Adaptive Constrained-Curve Fitting Algorithm for Lattice QCD'', Ying Chen, Shao-Jing Dong, Terrence Draper, Ivan Horvath, Keh-Fei Liu, Nilmani Mathur, Sonali Tamhankar, Cidambi Srinivasan, Frank X. Lee, Jianbo Zhang, submitted to Phys. Rev. D [hep-lat/0405001]

The Kentucky Noisy Monte Carlo Algorithm for Wilson Dynamical Fermions'', B. Joo, I. Horvath, and K.F. Liu, Phys. Rev. D67 (2003) 074505 [hep-lat/0112033]

``On the Local Structure of Topological Charge Fluctuations in QCD'', I. Horvath, S.J. Dong, T. Draper, F.X Lee, K.F. Liu, H.B. Thacker, J.B. Zhang, Phys. Rev. D67 (2003) 011501 [hep-lat/0203027].

``Low-Dimensional Long-Range Topological Charge Structure in the QCD Vacuum'' I. Horvath, S.J. Dong, T. Draper, F.X. Lee, K.F. Liu, N. Mathur, H.B. Thacker, J.B. Zhang, Phys. Rev. D68, 114505 (2003) [hep-lat/0302009].

``A Finite Baryon Density Algorithm'', K.F. Liu. Proceedings of `Third International Workshop on QCD and Numerical Analysis', Edinburgh, June 2003, to appear in Springer Lecture, [hep-lat/0312027]

``Nonperturbative renormalisation of composite operators with overlap quarks'', J. B. Zhang, D. B. Leinweber, K. F. Liu, A. G. Williams, Nucl. Phys. Proc. Suppl. 128, 240 (20040 [hep-lat/0311030]

``Uncovering Low-Dimensional Topological Structure in the QCD Vacuum'', I. Horvath, S.J. Dong, T. Draper, K.F. Liu, N. Mathur, F.X. Lee, H.B. Thacker, J.B. Zhang, Gargnano 2002, Quark confinement and the hadron spectrum, 312-314 (2003) [hep-lat/0212013]

**PI Zhengyu Liu**

Lee D. and Z. Liu, 2004: Assess seasonal ocean-atmosphere interaction in the North Pacific. Clim. Dyn., submitted

Liu, Z. and L. Wu, 2004: Atmospheric response to North Pacific SST: The role of ocean- atmosphere coupling. J. Clim., 17, 1859-1882

Liu, Z., Q. Zhang and L. Wu, 2003a: Assess remote impacts on tropical Atlantic climate variability: statistic assessment and dynamic assessment. J. Clim., in press.

Liu, Z., W. Lewis and A. Ganopolski, 2003b: A Coordinated Acceleration Scheme for the Simulation of Long Term Climate Evolution. Clim. Dyn., in press

Notaro M., Z. Liu, R. Gallimore, S. Vavrus, J. Kutzbach, R. Jacob and C. Prentice, 2004: Simulated and Observed Pre-Industrial to Modern Vegetation and Climate Changes. J. Clim., submitted.

Vavrus, S., 2004: The impact of cloud feedbacks on Arctic climate under greenhouse forcing. J. Clim, 17, 603-615.

Wu L. and Z. Liu, 2004: A coupled modeling study of North Atlantic decadal variability. J. Clim., submitted

Wu. L, Z. Liu, R. Gallimore, R. Jacob, D. Lee, and Y. Zhong, 2003: A coupled modeling study of Pacific decadal variability: The Tropical Mode and The North Pacific Mode. J. Clim., 16, 1101- 1120

Yang H. and Z. Liu, 2003: Tropical-extratropical and interhemisphere climatic interactions: atmospheric bridge and oceanic tunnel. J. Clim., submitted

Yang, H., Z. Liu and Q. Zhang, 2004: Tropical ocean decadal variability and the resonance of planetary wave basin modes: II: Numerical Study. J. Clim., 17, 1711-1721

**PI Steven Louie**

K. Khoo, M. S. Mazzoni, and S. G. Louie, Phys. Rev. B 69, 201401,(2004)

Spataru C.D., Ismail-Beigi S., Benedict L.X., Louie S.G., Phys. Rev. Lett. 92, 077402 (2004).

Spataru C.D., Ismail-Beigi S., Benedict L.X., Louie S.G., Appl. Phys. A 78, 1129 (2004).

H. Sun, F. J. Ribeiro, J.-L. Li, D. Roundy, M. L. Cohen, S. G. Louie, Phys. Rev. B 69, 024110 (2004)

P. Tangney, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett 93, 065503 (2004).

P. Zhang, W. Luo, V. H. Crespi, M. L.Cohen, and S. G. Louie, Phys. Rev. B 70, 085109, (2004)

R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, phys. stat. solid (b), in press, (2004).

X. Lu, M. Grobis, K. Khoo, S. G. Louie, and M. F. Crommie Phys. Rev. Lett., in press (2004)

M. L. Tiago, S. Ismail-Beigi, S. G. Louie, Phys. Rev. B 69 (125212) 2004

A. Trave, F.J. Ribeiro, S.G. Louie and M.L. Cohen, "Energetics and Structural Characterization of C60 Polymerization in BN and Carbon Nano-peapods", submitted to Phys. Rev. B, (2004)

W. Luo, W. Duan, S. G. Louie, and M. L. Cohen, "Structural and electronic properties of n-doped and p-doped SrTiO3", submitted to Phys. Rev. B, (2004)

R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, "Temperature Dependence of the Band Gap of Semicondcting Carbon Nanotubes", submitted to Phys. Rev. Lett., (2004)

M.L. Tiago, S. Ismail-Beigi, and S.G. Louie, submitted to J. Chem. Phys., (2004)

**PI Carlos Lousto**

COALESCENCE REMNANT OF SPINNING BINARY BLACK HOLES. By J. Baker (NASA, Goddard), M. Campanelli, C. O. Lousto, R. Takahashi (Copenhagen, Theor. Astrophys. Ctr.),. Jan 2004. 4pp. Published in Phys.Rev.D69:027505,2004

RADIATION CONTENT OF CONFORMALLY FLAT INITIAL DATA. By C.O. Lousto (Texas U., Brownsville, CGVA), Richard H. Price (Utah U.),. UTBRG-2004-001, Jan 2004. 4pp. Published in Phys.Rev.D69:087503,2004 e-Print Archive: gr-qc/0401045

THE FINAL PLUNGE OF SPINNING BINARY BLACK HOLES. By John G. Baker (NASA, Goddard), M. Campanelli, Carlos O. Lousto (Texas U., Brownsville), R. Takahashi (Copenhagen, Theor. Astrophys. Ctr.),. UTBRG-2003-001, May 2003. 17pp. e-Print Archive: astro-ph/0305287

**PI Walter Loveland**

R.Arratia-Perez,L.Hernadez-Acevedo and G.L.Malli," Calculated optical and magnetic properties of hexafluorouranate(V)anion:UF6-", J.Chem.Phys.( in press, accepted Aug 5,2004).

G.L.Malli," Relativistic Quantum Chemistry of Heavy and Superheavy Elements :Fully Relativistic Coupled-Cluster Calculations for Molecules of Heavy and Transactinide Superheavy Elements", Fundamental World of Quantum Chemistry, Vol 3 (in press,accepted July,2004).

G.L.Malli, M.Siegert and D.P.Turner, Int.J.Quantum.Chem 99, 940-949(2004)

G.L.Malli, Mol.Phys.101, 287(2003).This paper investigates the electronic structure,etc. of UCl6 and our future plans are to investigate the corresponding SHE system E124Cl6,in order to test the validity or otherwise of the extrapolation of relativistic and electron correlation effects to the farthest regions of the Periodic Table.

G.L.Malli, J.Chem.Phys 116,5476(2002).The electronic structure and bonding of seaborgium hexabromide is investigated by includeing all 316 electrons in the wavefunction of SgBr6.

W. Loveland, Rev. Sci Instru.73, 505 (2002)

W. Loveland, K.E. Gregorich, J.B. Patin, D. Peterson. C. Rouki, P.M. Zielinski,and K. Aleklett, Phys. Rev. C66, 044617 (2002).

T.N. Ginter, K.E. Gregorich, N. Seward, W. Loveland, C.M. Folden, D.C. Hoffman, U.W. Kirbach, D.M. Lee, H. Nitsche, J.B. Patin, R. Sudowe, P.A. Wilk, P.M. Zielinski, R. Eichler and K. Aleklett, Phys. Rev. C67, 064609 (2003).et al. Phys. Rev. C67, 064609 (2003).

K.E.Gregorich,T.N. Ginter, W. Loveland, D.Peterson,J.B. Patin, K. Aleklett, C.M. Folden, A. Ghiorso, D.C. Hoffman,D.M. Lee, H. Nitsche, J. P. Omtvedt, L.A. Omtvedt, L. Stavsetra, R. Sudowe,P.A. Wilk, and P.M. Zielinski, Eur. J. Phys A, 18, 633 (2003).

## M

**PI Chung-Pei Ma**

C.-P. Ma and E. Bertschinger (2004), Astrophysical Journal, 612, 28. ``A Cosmological Kinetic Theory for the Evolution of Cold Dark Matter Halos with Substructure: Quasi-Linear Theory''

C.-P. Ma and M. Boylan-Kolchin (2004), Physical Review Letters, 93, 021301. ``Are Halos of Collisionless Cold Dark Matter Collisionless?''

M. Boylan-Kolchin and C.-P. Ma (2004), Monthly Notices of Royal Astronomical Society, 349, 1117. ``Major Mergers of Galaxy Halos: Cuspy or Cored Inner Density Profile?''

M. Boylan-Kolchin, C.-P. Ma, and E. Quataert (2004), Astrophysical Journal Letters, 613. ``Core Formation in Galactic Nuclei due to Recoiling Black Holes''

**PI Evan Ma**

H.W. Sheng and E. Ma, Atomic Packing of the Inherent Structure of Simple Liquids, Phys. Rev. E 69, (2004) 062202-1-4.

W. Luo, H.W. Sheng, F.M. Alamgir, J.M. Bai, J.H. He and E. Ma, Icosahedral Short-Range Order in Amorphous Alloys, Phys. Rev. Lett. 19 (2004) 145502-1-4.

P.S. Schilling, V. Palshin, J.H. He and E. Ma, Overlapping Solubility in Mechanical Alloyed Fe-Ni and Fe-Cu, Phys. Rev. B 68 (2003) 224204-1-5

**PI Osni Marques**

A Study of Robust Scientific Libraries For The Advancement of Sciences and Engineering, T. Drummond, O. Marques, J. Roman and V. Vidal. To appear in the Proc. of the VECPAR 2004 Conference, Springer Verlag.

The Advanced CompuTational Software (ACTS) Collection, how can it work for you?, T. Drummond and O. Marques, submitted to ACM TOMS.

**PI Angelo Mascarenhas**

Y. Zhang, B. Fluegel, and A. Mascarenhas, Total and negative refraction in real crystals for ballistic electrons and light, Phys. Rev. Lett. 91, 157404 (2003).

Y. Zhang, A. Mascarenhas, and L.W. Wang, III-V-Bi versus III-V-N: similar and dissimilar aspects, submitted to Phys. Rev. B.

Y. Zhang, B. Fluegel, M. C. Hanna, A. Mascarenhas, L.-W. Wang, Y. J. Wang, and X. Wei, Impurity perturbation to the host band structure and recoil of the impurity state, Phys. Rev. B 68, 75210 (2003).

Y. Zhang, B. Fluege, M. C. Hanna, J. F. Geisz, L.-W. Wang, and A. Mascarenhas, Effects of heavy nitrogen doping in III-V semiconductors- How well does the conventional wisdom hold for the dilute nitrogen III-V-N alloys?, Phys. Stat. Sol (b) 240, 396 (2003). (an invited talk at ICNS-5)

S. Zh. Karazhanov, Y. Zhang, L.-W. Wang, A. Mascarenhas, and S. Deb, Hyper-deep, highlying resonant defect states, and strong lattice relaxation of oxygen vacancies in WO3, Phys. Rev. B 68, 233204 (2004).

S. Zh. Karazhanov, Y. Zhang, A. Mascarenhas, S. Deb, and L.-W. Wang, Oxygen vacancy in cubic WO3 studied by first-principles pseudopotential calculation, Proceeding of the 5th International Conference on Electrochromism, Solid State Ionics 165, 43 (2003).

Y. Zhang and A. Mascarenhas, Efefcts due to and derived from spontaneous ordering in III-V semiconductors, Mat. Res. Soc. Symp. Proc. 794, T10.1 (2004). (an invited talk of 2003 MRS Fall meeting)

X. Huang, Jing Li, Y. Zhang, and A. Mascarenhas, From 1D Chain to 3D Network: Syntheses, Structures, and Optical Properties of Novel Hybrid II-VI Nanocomposites, JACS 125, 7049 (2003).

B. Fluegel, Y. Zhang, A. Mascarenhas, X. Huang, and J. Li, Electronic properties of hybrid organic-inorganic semiconductors, Phys. Rev. B (in press).

**PI Manos Mavrikakis**

"A first-principles study of surface and subsurface hydrogen on and in Ni(111): Diffusional Properties and Coverage-Dependent behavior", J. Greeley, M. Mavrikakis, Surface Science 540, 215 (2003).

"Adsorption and Dissociation of O2 on Gold surfaces: Effect of Steps and Strain", Y. Xu, M. Mavrikakis, Journal of Physical Chemistry B, 107, 9298 (2003).

"Atomic and molecular adsorption on Ir(111)", W. P. Krekelberg, J. Greeley, M. Mavrikakis, Journal of Physical Chemistry B 108, 987 (2004).

"Why Au and Cu are more selective than Pt for Preferential Oxidation of CO at low temperature", S. Kandoi, A. A. Gokhale, L. C. Grabow, J. A. Dumesic, M. Mavrikakis, Catalysis Letters 93, 93 (2004).

"On the origin of the catalytic activity of nanomenter gold particles for low temperature CO oxidation", N. Lopez, T. V. W. Janssens, B. S. Clausen, Y. Xu, M. Mavrikakis, T. Bligaard, J. K. Nxrskov, Journal of Catalysis (Priority Communication), 223, 232 (2004).

"Competitive Paths for Methanol Decomposition on Pt(111)", J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 126, 3910 (2004).

"Adsorption and dissociation of O2 on Pt-Co and Pt-Fe alloys", Y. Xu, A. Ruban, M. Mavrikakis, Journal of the American Chemical Society 126, 4717 (2004).

"Strain-Induced Formation of Subsurface Species in Transition Metals", J. Greeley, W. P. Krekelberg, M. Mavrikakis, Angewandte Chemie International Edition 43, 4296 (2004).

"Effect of Sn on the reactivity of Cu surfaces", A. A. Gokhale, G. Huber, J. A. Dumesic, M. Mavrikakis, Journal of Physical Chemistry B (in press).

"A New Class of Alloy Catalysts Designed from First-Principles", J. Greeley, M. Mavrikakis, Nature Materials (in press).

**PI William McCurdy**

"Solving the three-body Coulomb breakup problem using exterior complex scaling", C. W. McCurdy, M. Baertschy and T. N. Rescigno, J. Phys. B 37, R137 (2004)

"Ab initio study of low-energy electron collisions with tetrafluoroethene C2F4", C. S. Trevisan, A. E. Orel, and T. N. Rescigno, Phys. Rev. A 70, 012704 (2004)

"Complex potential surface for the 2B1 metastable state of the water anion", Daniel J. Haxton, Zhiyong Zhang, C. W. McCurdy, and T. N. Rescigno, Phys. Rev. A 69, 062713 (2004)

"Dynamics of dissociative attachment of electrons to water through the 2B1 metastable state of the anion", Daniel J. Haxton, Zhiyong Zhang, H-D. Meyer, T. N. Rescigno, and C. W. McCurdy, Phys. Rev. A 69, 062714 (2004)

"Low-energy electron scattering of NO: Ab initio analysis of the 3Sigma-, 1Delta , and 1Sigma+ shape resonances in the local complex potential model", Zhiyong Zhang, Wim Vanroose, C. W. McCurdy, A. E. Orel, and T. N. Rescigno, Phys. Rev. A 69, 062711 (2004)

"Theoretical treatment of double photoionization of helium using a B-spline implementation of exterior complex scaling", C. W. McCurdy, D. A. Horner, T. N. Rescigno and F. Martmn, Phys. Rev. A 69, 032707 (2004)

"Implementation of exterior complex scaling in B-splines to solve atomic and molecular collision problems", C. W. McCurdy and F. Martin, J. Phys. B 37, 917 (2004)

"Threshold Vibrational Excitation of CO2 by Slow Electrons", Wim Vanroose, Zhiyong Zhang, C. W. McCurdy, and T. N. Rescigno, Phys. Rev. Lett. 92, 053201 (2004)

"Ab initio study of low-energy electron collisions with ethylene", C. S. Trevisan, A. E. Orel, and T. N. Rescigno, Phys. Rev. A 68, 062707 (2003)

"Scattering of slow electrons by polar molecules: Application of effective-range potential theory to HCl", Wim Vanroose, C. W. McCurdy, and T. N. Rescigno, Phys. Rev. A 68, 052713 (2003)

**PI William McMahon**

"Step structures on MOVCD grown III-V phosphide (001) surfaces: How do steps and Sb affect CuPt ordering of GaInP?"; I.G. Batyrev, W.E. McMahon, S.B Zhang, J.M. Olson, and S.-H. Wei; submitted to Phys. Rev. Lett.

"Borderline magic clustering: The observation of tetravalent Pb cluster arrays on Si(111)-7x7"; Shao-Chun Li, Jin-Feng Jia, Rui-Fen Dou, Qi-Kun Xue, Iskander G. Batyrev, and S.B. Zhang; Phys. Rev. Lett. (accepted for publication).

"An STM and LEED Study of MOCVD-Prepared P/Ge (100) to (111) Surfaces"; W.E. McMahon, A.E. Kibbler and J.M. Olson; Surf. Sci. (accepted for publication).

"Tip size effect on the appearance of a STM image for complex surfaces: Theory versus experiment for Si(111)-7x7"; Y. L. Wang, H.-J. Gao, H. M. Guo, H. W. Liu, I. G. Batyrev, W. E. McMahon, and S. B. Zhang; Phys. Rev. B (accepted for publication).

"An RDS, LEED, and STM Study of MOCVD-Prepared Si(100) Surfaces"; T. Hannappel, W.E. McMahon and J.M. Olson; J. Cryst. Growth (accepted for publication).

**PI Anthony Mezzacappa**

Electron capture rates on nuclei and implications for stellar core collapse, K. Langanke, G. Martinez- Pinedo, J.M. Sampaio, D.J. Dean, W.R. Hix, O.E.B. Messer, A. Mezzacappa, M. Liebendorfer, H.-Th. Janka, and M. Rampp, Phys. Rev. Lett. 90, 241102 (2003).

Consequences of nuclear electron capture in core collapse supernovae, W.R. Hix, O.E.B. Messer, A. Mezzacappa, M. Liebendorfer, J. Sampaio, K. Langanke, D.J. Dean, G. Martinez-Pinedo, Phys. Rev. Lett. 91, 201102 (2003).

Neutral-current neutrino-nucleus cross sections for A=50-65 nuclei, A. Juodagalvos, K. Langanke, G. Martinez-Pinedo, W.R. Hix, D.J. Dean, and J.M. Sampaio, in press, Nucl. Phys. A (2004).

Gamow-Teller GT+ distributions in nuclei with mass 90-97, A. Juodagalvis and D.J. Dean, submitted to Phys. Rev. C (2004).

ADI-like Preconditioners for Boltzmann Transport, E. F. D' Azevedo, O.E.B. Messer, A. Mezzacappa, B. Peyton, and M. Liebendoerfer, SISC, 2003 (in press).

Neutrino-induced fission of neutron-rich nuclei, E. Kolbe, K. Langanke, and G. M. Fuller, Phys. Rev. Lett. 92, 111101 (2004); astro-ph/0308350.

Pulsar kicks from a dark matter sterile neutrino, G. M. Fuller, A. Kusenko, I. Mocioiu, S. Pascoli, Phys. Rev. D68, 103002 (2003); astro-ph/0307267.

Jordan, G. C., IV, Gupta, S. S., and Meyer, B. S. 2003, Nuclear Reactions Important in Alpha-Rich Freeze-outs, Physical Review C 68, 065801.

A Comparison of Algorithms for the Efficient Solution of the Linear Systems Arising from Multi- Group Flux-Limited Diffusion Problems, F. Douglas Swesty, Dennis Smolarski, and Paul Saylor, to appear in The Astrophysical Journal.

Supernova Science at Spallation Neutron Sources, W. R. Hix, A. Mezzacappa, O. E. B. Messer, and S.W. Bruenn, Journal of Physics G: Nuclear and Particle Physics 29, 2523-2542 (2003).

**PI Bogdan Mihaila**

``Renormalizing the Schwinger-Dyson equations in the auxiliary field formulation of lambda phi field theory,'' Fred Cooper, Bogdan Mihaila, and John Dawson hep-ph/0407119, LA-UR-04-4605 (submitted to Physical Review D)

``Real-time dynamics of the O(N) model in 1+1 dimensions,'' Bogdan Mihaila, Physical Review D 68 , 36002 (2003); hep-ph/0303157; LA-UR-03-1817

``Quantum dynamics of phase transitions in broken symmetry lambda phi field theory,'' Fred Cooper, John Dawson, and Bogdan Mihaila, Physical Review D 67, 56003 (2003); hep-ph/0209051

``Dynamics of broken symmetry lambda phi field theory,'' Fred Cooper, John Dawson, and Bogdan Mihaila, Physical Review D 67, 51901R (2003); hep-ph/0207346

**PI David Mikkelsen**

Microturbulent drift mode stability before internal transport barrier formation in the Alcator C-Mod radio frequency heated H-mode, M. H. Redi, W. Dorland, C. L. Fiore, P. T. Bonoli, M. J. Greenwald, J. E. Rice, J. Baumgaertel, T. S. Hahm, G. W. Hammett, K. Hill, D. C. McCune, D. R. Mikkelsen, G. Rewoldt; Submitted to Physics of Plasmas

M. Romanelli , C. Bourdelle, and W. Dorland, Phys. Plasmas 11 (2004) 3845

Micro-stability and transport modelling of internal transport barriers on JET X. Garbet, et al., Nuclear Fusion 43 (2003) 975.

Invited talk at EPS-2003: C. Fiore et al, Control of Internal Transport Barriers on C-Mod, Phys. Plas. 11, 2480 2004

Invited talk at EPS-2003: Ernst et al, Role of Trapped Electron mode turbulence in internal trasnport barrier control in the Alcator C-Mod Tokamak, Phys. Plas 22, 2637, 2004

Invited talk at EPS-2004: C. Fiore et al, Internal Transport Barrier Production and control in Alcator C-Mod, to be published: 31th European Physical Society Conference on Plasma Physics and Controlled Fusion, London,UK, June, 2004

**PI Norman Miller**

Brekke, L.D., N.W.T. Quinn, N.L. Miller, and J.A. Dracup, 2004: Climate Change Impacts Uncertainty for San Joaquin River Basin. LBNL 51393, J. Amer. Water Resources Assoc., 40, 149-164.

Dale, L. L., C. D. Whitehead, and A. Fargeix, 2004: Electricity Price and Southern California Water Supply Options, Water Resources Research. (Accepted)

Hayhoe, K., D. Cayan, C.B. Field, P.C. Frumhoff, E.P. Maurer, N.L. Miller, S.C. Moser, S.H. Schneider, and Others, 2004: Emissions Pathways, Climate Change, and Impacts on California. Proc. National Academy of Science, 101, 12422-12427.

Maxwell, R.M. and N.L. Miller, 2004: On the development of a coupled land surface and groundwater model for use in watershed management. J. Hydrometeorology, (Submitted).

Miller, N.L, K.E. Bashford, and E. Strem, 2003: Potential impacts of climate change on California hydrology. J. Amer. Water Resources Assoc., 39, 771-784.

Miller, N.L., A.W. King, M.A. Miller, E.P. Springer, M.L. Wesely and others. 2004: The Doe Water Cycle Pilot Study, LBNL-53826. Bull. Amer. Meteorological Soc. (Accepted).

Quinn, N.W.T., L.D. Brekke, N.L. Miller, T. Hienzer, H. Hildalgo, and J.A. Dracup, 2004: Model integration for assessing future hydroclimate impacts on water resources, agricultural production, and environmental quality in the San Joaquin Basin, California. Envir. Modeling and Software, 19, 305-316.

**PI William Miller**

"On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation" T. Yamamoto and W. H. Miller Journal of Chemical Physics 120, 3086 (2004)

"Path integral calculation of thermal rate constants within the quantum instanton approximation: Application to the H+CH4->H2+CH3 hydrogen abstraction reaction in full Cartesian space" Y. Zhao, T. Yamamoto and W. H. Miller Journal of Chemical Physics 120, 3100 (2004)

"Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels. II. Application to H2CO, NH3, CH4, CH2D2" A.L. Kaledin and W. H. Miller Journal of Chemical Physics 119, 2078 (2003)

**PI Warren Mori**

Rumolo, G., Ghalam, A.Z., Katsouleas, T., Huang, C.K., Decyk, V.K., Ren, C., Mori, W.B., Zimmermann, F., and Ruggiero, F., Electron Cloud Effects on Beam Evolution in a Circular Accelerator, Phys. Rev. ST Accel. Beams, Vol. 6, pp. 081002:1-9 (2003).

Deng, S., Barnes, C.D., Clayton, C.E., O Connell, C., Decker, F.J., Emma, P., Erdem, O., Huang, C., Hogan, M.J., Iverson, R., Johnson, K., Joshi, C., Katsouleas, T., Krejcik, P., Lu, W., Marsh, K.A., Mori, W.B., Muggli, P., Siemann, R.H., and Walz, D., Modeling of Beam-Ionized Sources for Plasma Accelerators, Proc. of the 2003 Particle Accelerator Conference, pp. 1933-1935 (2003).

Fonseca, R.A., Silva, L.O., Tonge, J.W., Mori, W.B., and Dawson, J.M. Three- Dimensional Wiebel Instability in Astrophysical Scenarios, Physics of Plasmas, Vol. 10, No. 5, pp. 1979-1984 (May 2003).

Blue, B.E., Clayton, C.E., O Connell, C.L., Decker, F.-J., Hogan, M. J., Huang, C., Iverson, R, Joshi, C., Katsouleas, T.C., Lu, W., Marsh, K.A., Mori, W.B., Muggli, P., Siemann, R., and Walz, D., Plasma-Wakefield Acceleration of an Intense Positron Beam, Phys. Rev. Lett, Vol. 90, No. 21, pp. 214801/1-4 (May 2003).

Hogan, M.J., Clayton, C.E., Huang, C., Muggli, P., Wang, S., Blue, B.E., Walz, D., Marsh, K.A., O'Connell, C.L., Lee, S., Iverson, R., Decker, F.-J., Raimondi, P., Mori, W.B., Katsouleas, T.C., Joshi, C., and Siemann, R.H., Ultrarelativistic-Positron-Beam Transport through Meter-Scale Plasmas, Phys. Rev. Lett., Vol. 90, No. 20, pp. 205002/ 1-4 (May 2003).

Silva, Luis O., Marti, Michael, Davies, Jonathan R., Fonseca, Ricardo A., Ren, Chuang, Tsung, Frank S., and Mori, Warren B., Proton Shock Acceleration in Laser-Plasma Interactions, Phys. Rev. Lett., Vol. 92, No. 1, pp. 015002/1-4 (January 2004).

Muggli, P., Blue, B.E., Clayton, C.E., O Connell, C.L., Decker, F.-J., Hogan, M.J., Huang, C., Iverson, R., Joshi, C., Katsouleas, T.C., Lu, W., Marsh, K.A., Mori, W.B., and Siemann, R., A Meter-Scale Plasma Wakefield Accelerator Driven by a Matched Electron, Vol. 93, 014802:1-4 July (2004).

Tsung, F.S., Narang, R., Mori, W.B., Joshi, C., Fonseca, A, and Silva, L.O., Near GeV Energy Laser Wakefield Acceleration of Self-Injected Electrons in a cm Scale Plasma Channel, to appear Phys. Rev. Lett. (2004).

Ren, C., Tzoufras, M., Tsung, F.S., Mori, W.B., Amorini, S., Fonseca, R.A., Silva, L.O., Adam, J.C., and Heron A., A Global Model for Laser Driven MeV Electrons in Fast Ignition, submitted to Phys. Rev. Lett. (2004).

**PI James Morris**

K.A. Gschneidner, Jr., A.M. Russell, A. O. Pecharsky, Z. Zhang, T.A. Lograsso, J.R. Morris, D.K. Hsu, C.H.C. Lo, Y.Y. Ye, A.J. Slager, and D.C. Kesse, A New Family of Ductile Intermetallic Compounds, Nature Materials 2, 587 591 (2003).

J. R. Morris, Y. Y. Ye, Y. B. Lee, B. N. Harmon, K A. Gschneidner, Jr., and Alan M. Russell, Ab initio calculation of bulk and defect properties of ductile rare-earth intermetallic compounds, Acta Mat.52, 4849-4857 (2004).

H. Chen, M. Khantha and T. Egami, MRS Symp. Proc. 754, 65 (2003). C. L. Fu and J. H. Schneibel, Reducing the thermal expansion anisotropy in Mo5Si3 by Nb and V additions: theory and experiments, Acta Mater. 51, Vol. 17, 5083 (2003).

M. Krcmar and C. L. Fu, Structural and electronic properties of BaTiO3 slabs: mechanism for surface conduction, Physical Review B68, 115404 (2003).

M. Krcmar and C. L. Fu, First-principles study of point defect structure in C15 ZrCo2 and ZrCr2, and B2 ZrCo, Physical Review B68, 134110 (2003)

C. L. Fu, C. T. Liu, Xun-Li Wang, M. Krcmar, and J. A. Fernandez-Baca, Magnetism-induced solid solution softening in NiAl with Co, Fe, Mn, and Cr solute atoms: theory and experiment, Intermetallics 12, 911 (2004).

A. Janotti, M. Krcmar, C. L. Fu, and R. C. Reed, Solute diffusion in metals: larger atoms can move faster, Physical Review Letters 92, 085901 (2004).

G. A. Farnan, C. L. Fu, Z. Gai, M, Krcmar, A. P. Baddorf, Z. Zhang, and J. Shen, Electronic stability of magnetic Fe/Co superlattices with monostomic layer alternation, Physical Review Letters 91, 226106 (2003).

## N

**PI Farrokh Najmabadi**

P.Mioduszeski, A. Grossman, et al. J. Nucl. Mat. 313 (2003) 1304

A.E. Koniges, A. Grossman, et al. Nucl. Fusion 43 (2003) 107

A.Grossman, et al. "Magnetic Structure at the Edge of a Compact Stellarator (NCSX)" to be published in J. Nucl. Mater.

**PI Rick Nebel**

A.H.Glasser and X.Z.Tang, The SEL macroscopic modeling code, Computer Physics Comminications, Accepted and in press (2004).

A. N. Simakov and P. J. Catto, Phys. Plasmas 10, 4744 (2003).

Control of linear and nonlinear resistive wall modes. J.M.Finn and L. Chacon, Physics of Plasmas; May 2004; vol.11, no.5, p.1866-78.

G. Lapenta, J.U. Brackbill, W.S. Daughton, Physics of Plasmas, 10, 1577--1587, 2003.

P. Ricci, G. Lapenta, J.U. Brackbill, Physics of Plasmas, 11, 4102--4114, 2004.

W. Daughton, G. Lapenta, P. Ricci, {\it Nonlinear Evolution of the Lower-hybrid Drift Instability in a Current Sheet}, Physical Review Letters, to appear

**PI John Negele**

N to Delta electromagnetic transition form-factors from lattice QCD, C. Alexandrou, Ph. de Forcrand, Th. Lippert, H. Neff, J.W. Negele, K. Schilling, W. Schroers, and A. Tsapalis, Phys.Rev.D69:114506, 2004

Momentum dependence of the N to Delta electromagnetic transition form factors from Lattice QCD, C. Alexandrou, Ph. de Forcrand, H. Neff, J. W. Negele, W. Schroers and A. Tsapalis, To be submitted to Phys. Rev. Lett.

Transverse Structure of Nucleon Parton Distributions from Lattice QCD, Ph. Hagler, J. W. Negele, D. B. Renner, W. Schroers, Th. Lippert, and K. Schilling, to appear in Phys Rev. Lett.

Moments of Nucleon Generalized Parton Distributions in Lattice QCD, Philipp Hagler, John Negele, Dru Renner, Wolfram Schroers, Thomas Lippert, and Klaus Schilling, Phys.Rev. D68 (2003) 034505, hep-lat/0304018

**PI Brian Nelson**

V.A Izzo and T.R. Jarboe, Physics of Plasmas 10 (7), 2003.

**PI Gregory Newman**

Commer, M., and Newman, G., 2004, A parallel finite-difference approach for three-dimensional transient electromagnetic modeling with galvanic sources: Geophysics, in Press.

Newman, G. A., and Boggs, P. T., 2004, Solution accelerators for large-scale three-dimensional electromagnetic inverse problems: Inverse Problems, In Press.

Newman, G. A., and Commer, M., 2004, New advances in transient electromagnetic inversion: Geophysical Journal International, In Press.

**PI Cheuk-Yiu Ng**

H. K. Woo, P. Wang, K.-C. Lau, X. Xing, C. Y. Ng, J. Chem. Phys., 2004, 120, 1756. "Vacuum Ultraviolet-Infrared Photo-Induced Rydberg Ionization Spectroscopy: C-H Stretching Frequencies for Trans-2-butene and Trichloroethene cations."

X.-M. Qian, K.-C. Lau, G. Z. He, C. Y. Ng, M. Hochlaf, J. Chem. Phys., 2004, 120, 8476. "Vacuum Ultraviolet Pulsed Field Ionization Study of ND3: Accurate thermochemistry for the ND2-ND2+ and ND3-ND3+ System."

H. K. Woo, P. Wang, K.-C. Lau, X. Xing, C. Y. Ng, J. Chem. Phys., 2004, 120, 9561. "Single-Photon Vacuum-Ultraviolet Laser-Pulsed-Field Ionization-Photoelectron Studies of Trans- and Cis-1-bromopropenes."

X.-M. Qian, K.-C. Lau, C. Y. Ng, J. Chem. Phys., 2004, 120, 11031. "A high-Resolution Pulsed Field Ionization-Photoelectron-Photoion Coincidence Study of Vinyl Bromide."

H. K. Woo, K.-C. Lau, and C. Y. Ng, Chinese J. Chem. Phys., in press. "Vibrational Spectroscopy of Trichloroethene Cation by Vacuum Ultraviolet Pulsed Field Ionization-Photoelectron Method."

H. K. Woo, P. Wang, K. C. Lau, X. Xing, and C. Y. Ng, J. Phys. Chem. A, in press. "VUV Pulsed Field Ionization-Photoelectron and VUV-IR Photo-Induced Rydberg Ionization Study of Cis-dichloroethene."

**PI Esmond Ng**

Padma Raghavan, Keita Teranishi, and Esmond G. Ng, "A Latency Tolerant Hybrid Sparse Solver Using Incomplete Cholesky Factorization". Numerical Linear Algebra and Applications, 10 (2003), pp. 541-560. Also appeared as LBNL-51018.

Timothy A. Davis, John R. Gilbert, Stefan I. Larimore, and Esmond G. Ng, "A Column Approximate Minimum Degree Ordering Algorithm". ACM Trans. Math. Software, 30 (2004). Also appeared as LBNL-47109.

Xiaoye Li, "An Overview of SuperLU: Algorithms, Implementation, and User Interface". To appear in ACM Trans. On Math. Software, 2004.

C. Yang, W. Gao, Z. Bai, X. Li, L. Lee, P. Husbands, E. Ng, "An Algebraic Sub-structuring Method for Large-scale Eigenvalue Calculation". Submited to SIAM J. Sci. Comput. Also appeared as LBNL-55050, May 2004.

**PI Jerry Nolen**

J.A. Nolen, "Overview of the U.S. Rare Isotope Accelerator Proposal," Nucl. Phys. A734 (2004) 661-668.

Ostroumov, P. N.;Aseev, V. N.;Mustapha, B., "Beam loss studies in high-intensity heavy-ion linacs," accepted for pub. in Phys. Rev. ST A&B (2004).

Shepard, K. W.;Ostroumov, P. N.;Delayen, J. R., "High energy ion linacs based on superconducting spoke cavities." Published In: Phys. Rev. ST Accel. Beams; 6(8): 080101(9) ; Aug. 2003.

Ostroumov, P. N.;Aseev, V. N.;Nolen, J. A., "Design study of acceleration and utilization of high power beams in the RIA facility." Published In: Trans. Am. Nucl. Soc. ; 88: 278-85 ; 2003 American Nuclear Society ANS 2003 Annual Meeting ; San Diego, CA ; Jun 1-5, 2003 ANL/PHY/CP-111064

Ostroumov, P. N., "Heavy-ion beam dynamics in the RIA accelerators." Published In: Nucl. Instrum. Methods Phys. Res. A ; 519(1-2): 412-24 ; Feb. 21, 2004

Nolen, J. A.;Gomes, I. C., "Preliminary assessment of ground water activation for RIA." Published In: Trans. Am. Nucl. Soc.; 88: 309-16 ; 2003.

I. C. Gomes, J. A. Nolen, C. B.Reed, "The Use of Electron Beams in RIA R&D", accepted for publication in Nucl. Phys. A (2004).

Claude B. Reed, Jerry A. Nolen, James R. Specht, Vince J. Novick, and Perry Plotkin, "A 20 kW BEAM-ON-TARGET TEST OF A HIGH-POWER LIQUID LITHIUM TARGET FOR RIA," accepted for publication in Nucl. Phys. A (2004).

**PI Mark Novotny**

"Angular Dependence of Switching Properties in Single Fe Nanopillars", G. Brown, S. Stinnett, M.A. Novotny, P.A. Rikvold, J. Applied Physics, vol. 95, 6666-6668 (2004); also in June 7, 2004 issue of Virtual Journal of Nanoscience and Technology.

"Dynamics of Desynchronization in a Conservative Update Protocol", A.K. Kolakowska, M.A. Novotny, and P. Verma, Physical Review E, in press, preprint cond-mat/0403341.

"On the Possibility of Quasi-Small-World Nanomaterials", M.A. Novotny and S.M. Wheeler, Brazialian Journal of Physics, vol. 34, p. 395-400 (2004), invited article.

"Discrete-Event Analytic Technique for Surface Growth Problems", A. Kolakowska and M.A. Novotny, Physical Review B, vol. 69, 075407 [5 pages] (2004).

"Update Statistics in Conservative Parallel Discrete Event Simulations of Asynchronous Systems" A. Kolakowska, M.A. Novotny, and P.A. Rikvold, Physical Review E, vol. 68, 046705 [14 pages] (2003).

"Algorithmic Scalability in Globally Constrained Conservative Parallel Discrete-Event Simulations of Asynchronous Systems", A.K. Kolakowska, M.A. Novotny, and G. Korniss, Physical Review B, vol. 67, 046703 [13 pages] (2003).

**PI Arthur Nozik**

Y.-H. Kim, M. J. Heben, and S. B. Zhang, "Nanotube wires on commensurate InAs surfaces: Binding energies, band alignments, and bipolar doping by the surfaces", Phys. Rev. Lett. 92, 176102 (2004).

J. Feng, Y.-H. Kim, S. B. Zhang, S.-Y. Ding, M.P. Tucker, G. Rumbles, and M.E. Himmel, "Cyclodextrins stabilize TOPO-(CdSe)ZnS quantum dots in water", MRS Proceedings Vol. 823, W4.5 (2004).

J. Feng, Y.-H. Kim, S.B. Zhang, S.Y. Ding, B.M. Keyes, M.T. Tucker, G. Rumbles, M.E. Himmel, "Cyclodextrin driven hydrophobic/hydrophilic transformation of semiconductor nanoparticles", Angewandte Chemie, Int. Ed. Engl., submitted.

Y.-H. Kim, M.J. Heben, and S.B. Zhang, "First-Principles Band Offsets of Carbon Nanotubes with III-V Semiconductors", AIP Conference Proceedings, submitted.

Y. Zhao, Y.-H. Kim, M.-H. Du, and S. B. Zhang, "Icosahedral Quantum Dots and 2D Quasicrystals for Group IV Semiconductors", AIP Conference Proceedings, submitted.

Y. Zhao, Y.-H. Kim, M.-H. Du, and S. B. Zhang, "First-principles prediction of icosahedral quantum dots for tetravalent semiconductors", Phys. Rev. Lett. 93, 015502 (2004).

**PI Peter Nugent**

"Could There Be a Hole in Type Ia Supernovae?"; Kasen, Daniel; Nugent, Peter; Thomas, R. C.; Wang, Lifan; The Astrophysical Journal, Volume 610, Issue 2, pp. 876-887.

"Improved discretization of the wavelength derivative term in CMF operator splitting numerical radiative transfer"; Hauschildt, P. H.; Baron, E; Astronomy and Astrophysics, v.417, p.317-324 (2004)

"On the Geometry of the High-Velocity Ejecta of the Peculiar Type Ia Supernova 2000cx"; Thomas, R. C.; Branch, David; Baron, E.; Nomoto, Ken'ichi; Li, Weidong; Filippenko, Alexei V.; The Astrophysical Journal, Volume 601, Issue 2, pp. 1019-1030.

"New Constraints on ΩM, ΩΛ, and w from an Independent Set of 11 High-Redshift Supernovae Observed with the Hubble Space Telescope"; Knop, R. A.; Aldering, G.; Amanullah, R.; Astier, P.; Blanc, G.; Burns, M. S.; Conley, A.; Deustua, S. E.; Doi, M.; Ellis, R.; Fabbro, S.; Folatelli, G.; Fruchter, A. S.; Garavini, G.; Garmond, S.; Garton, K.; Gibbons, R.; Goldhaber, G.; Goobar, A.; Groom, D. E.; Hardin, D.; Hook, I.; Howell, D. A.; Kim, A. G.; Lee, B. C.; Lidman, C.; Mendez, J.; Nobili, S.; Nugent, P. E.; Pain, R.; Panagia, N.; Pennypacker, C. R.; Perlmutter, S.; Quimby, R.; Raux, J.; Regnault, N.; Ruiz-Lapuente, P.; Sainton, G.; Schaefer, B.; Schahmaneche, K.; Smith, E.; Spadafora, A. L.; Stanishev, V.; Sullivan, M.; Walton, N. A.; Wang, L.; Wood-Vasey, W. M.; Yasuda, N.; The Astrophysical Journal, Volume 598, Issue 1, pp. 102-137.

"Atmospheric Models of Red Giants with Massive-Scale Non-Local Thermodynamic Equilibrium"; Short, C. I.; Hauschildt, P. H.; The Astrophysical Journal, Volume 596, Issue 1, pp. 501-508.

"Direct Analysis of Spectra of the Peculiar Type Ia Supernova 2000cx"; Branch, David; Thomas, R. C.; Baron, E.; Kasen, Daniel; Hatano, Kazuhito; Nomoto, K.; Filippenko, Alexei V.; Li, Weidong; Rudy, Richard J.; The Astrophysical Journal, Volume 606, Issue 1, pp. 413-423.

"Optical Photometry and Spectroscopy of the SN 1998bw-like Type Ic Supernova 2002ap"; Foley, Ryan J.; Papenkova, Marina S.; Swift, Brandon J.; Filippenko, Alexei V.; Li, Weidong; Mazzali, Paolo A.; Chornock, Ryan; Leonard, Douglas C.; Van Dyk, Schuyler D.; The Publications of the Astronomical Society of the Pacific, Volume 115, Issue 812, pp. 1220-1235.

## O

**PI Volker Oberacker**

'Axially symmetric Hartree-Fock-Bogoliubov Calculations for Nuclei Near the Drip-lines', E. Teran, V.E. Oberacker and A.S. Umar, Phys. Rev. C 67, 064314 (2003)

'Hartree-Fock-Bogoliubov Calculations in Coordinate Space: Neutron-Rich Sulfur, Zirconium, Cerium, and Samarium Isotopes', V.E. Oberacker, A.S. Umar, E. Teran, and A. Blazkiewicz, Phys. Rev. C 68, 064302 (2003)

'HFB calculations with high-energy continuum coupling: nuclear structure at neutron dripline', A.S. Umar, V.E. Oberacker, and E. Teran, book chapter in ``Fission and Properties of Neutron-Rich Nuclei'', ed. J.H. Hamilton, A.V. Ramayya, and H.K. Carter; World Scientific, p. 109-116 (2003)

'HFB Calculations for Nuclei far from Stability', A.S. Umar, V.E. Oberacker, E. Teran, and A. Blazkiewicz, Proc. NATO Advanced Studies Institute, Kemer, Turkey (Sep. 22 - Oct. 2, 2003), in print (2004)

'Solution of the HFB continuum problem on a 2-D lattice: neutron-rich and dripline nuclei', V.E. Oberacker, A.S. Umar, E. Teran, and A. Blazkiewicz, Proc. Int. Symp. ``A New Era of Nuclear Structure Physics''(NENS03), Niigata, Japan (Nov. 19 - 22, 2003), World Scientific (2004, in print)

'Half lives of isomeric states from SF of 252Cf and large deformations in 104Zr and 158Sm', J.K. Hwang, A.V. Ramayya, J.H. Hamilton, D. Fong, C.J. Beyer, P.M. Gore, E.F. Jones, E. Teran, V.E. Oberacker, A.S. Umar, Y.X. Luo, J.O. Rasmussen, S.J. Zhu, S.C. Wu, I.Y. Lee, P. Fallon, M.A. Stoyer, S. J. Asztalos, T.N. Ginter, J.D. Cole, G.M. Ter-Akopian, and R. Donangelo, subm. to Phys. Rev. C (July 2003)

'Prompt muon-induced fission: a sensitive probe for nuclear energy dissipation and fission dynamics', V.E. Oberacker, A.S. Umar, and F.F. Karpeshin, ``Progress in Muon Research'', edited book (invitation only), ed. Frank Columbus, Nova Science Publishers, Inc., Hauppauge, NY (publ. date: Fall 2004); see Cornell Univ. e-print archive: nucl-th/0403087

**PI Grazyna Odyniec**

S.-L. Blyth - "Jet study in ultra-relativistic heavy-ion collisions with the ALICE detector at the LHC" - J. Phys. G:Nucl. Part. Phys. 30 S1155-S1158 (2004)

**PI Joseph Oefelein**

J. C. Oefelein. Thermophysical characteristics of shear-coaxial LOX-H2 flames at supercritical pressure. Proceedings of the 30th International Symposium on Combustion, Chicago, 30 (1): In Print, 2004.

**PI Doug Olson**

Centrality and pseudorapidity dependence of charged hadron production at intermediate pT in Au+Au collisions at sqrt(sNN) = 130 GeV Submitted April 15, 2004, to be published in Physical Review C e-Print Archives (nucl-ex/0404020)

Production of e+e- Pairs Accompanied by Nuclear Dissociation in Ultra-Peripheral Heavy Ion Collision Submitted April 7, 2004, to be published in Physical Review C e-Print Archives (nucl-ex/0404012)

Photon and neutral pion production in Au+Au collisions at sqrt(s_NN) = 130 GeV Submitted January 8, 2004, to be published in Physical Review C e-Print Archives (nucl-ex/0401008)

Azimuthally sensitive HBT in Au+Au collisions at sqrt(sNN) = 200 GeV Submitted December 8, 2003, published June 30, 2004 Phys. Rev. Lett. 93 (2004) 012301

Azimuthal anisotropy at the Relativistic Heavy Ion Collider: the first and fourth harmonics Submitted October 29, 2003, published February 13, 2004 Phys. Rev. Lett. 92 (2004) 062301

Identified particle distributions in pp and Au+Au collisions at sqrt{snn}=200 GeV Submitted October 6, 2003, published March 19, 2004 Phys. Rev. Lett. 92 (2004) 112301

Multi-strange baryon production in Au-Au collisions at sqrt(snn) = 130 GeV Submitted July 31, 2003, published May 5, 2004 Phys. Rev. Lett. 92 (2004) 182301

Pion-Kaon Correlations in Central Au+Au Collisions at sqrt(snn) = 130 GeV Submitted July 31, 2003, published December 31, 2003 Phys. Rev. Lett. 91 (2003) 262302 rho-0

Production and Possible Modification in Au+Au and p+p Collisions at sqrt(snn) = 200 GeV Submitted July 30, 2003, published March 5, 2004 Phys. Rev. Lett. 92 (2004) 092301

Three-Pion Hanbury Brown Twiss Correlations in Relativistic Heavy-Ion Collisions from the STAR Experiment Submitted June 19, 2003, published December 31, 2003 Phys. Rev. Lett. 91 (2003) 262301

## P

**PI Joyce Penner**

Penner, J.E., Chen, Y., and X. Dong, 2004: Observational evidence of a change in radiative forcing due to the indirect aerosol effect, Nature, 427, 231-234.

Penner, J.E., S.Y. Zhang, and C.C. Chuang, 2003: Soot and smoke aerosol may not warm climate, J. Geophys. Res., 108, D21, Art. No. 4657, doi: 10.1029/2003JD003409.

Herzog, M., D. Weisenstein, and J.E. Penner, 2004: An aerosol module for global chemical transport models: Model description and impact of non-sulfate aerosol particles, J. Geophys. Res., in press.

Feng, Y., J.E. Penner, S. Sillman, and X. Liu, 2004: The effects of cloud overlap in photochemical models, J. Geophys. Res., D04310, doi: 10.1029/2003JD004040.

**PI Saul Perlmutter**

"Spectroscopic confirmation of high-redshift supernovae with the ESO VLT", C. Lidman, et al., accepted for publication in Astronomy and Astrophysics

"Spectroscopic Observations and Analysis of the Peculiar SN 1999aa", G. Garavini, et al., 2004, Astronomical Journal, 128, 387

"New Constraints on Omega_M, Omega_Lambda, and w from an Independent Set of Eleven High-Redshift Supernovae Observed with HST", R. A. Knop, et al., (The Supernova Cosmology Project), .2003, Astrophysical Journal, 598, 102

"Multicolor Light Curves of Type Ia Supernovae on the Color-Magnitude Diagram: A Novel Step toward More Precise Distance and Extinction Estimates", L. Wang, G. Goldhaber, G. Aldering, & S. Perlmutter, 2003, Astrophysical Journal, 590, 944

"The Hubble diagram of type Ia supernovae as a function of host galaxy morphology", M. Sullivan, et al., 2003, Monthly Notices of the Royal Astronomical Society, 340, 1057

**PI Franz-Josef Pfreundt**

"Integrated Performance Analysis of Distributed Computer Systems" Pfreundt et. al International Supercomputer Conferenec , Heidelberg, June 2004,

Tutorial "IPACS - Application Benchmarking and Performance Prediction", Dirk Merten, Workshop on Performance Characterisation, Oakland, Mai 2004

**PI Steven Pieper**

Can Modern Nuclear Hamiltonians Tolerate a Bound Tetraneutron? Steven C. Pieper, Phys. Rev. Lett. 90, 252501-1:4 (2003).

Quantum Monte Carlo calculations of excited states in A = 6-8 nuclei {Steven C. Pieper, R. B. Wiringa, and J. Carlson, submitted to Phys. Rev. C.

**PI Michael Pindzola**

Laser-modified charge-transfer processes in proton collisions with Lithium atoms, M S Pindzola, T Minami, and D R Schultz, Phys. Rev. A 68, 013404 (July 2003).

Electron-impact excitation of Li to high principal quantum number, M C Witthoeft, J P Colgan, and M S Pindzola, Phys. Rev. A 68, 022711 (August 2003).

Electron-impact ionization of all ionization stages of Beryllium, J P Colgan, S D Loch, M S Pindzola, C P Ballance, and D C Griffin, Phys. Rev. A 68, 032712 (Sept 2003).

A pseudo-state sensitivity study on hydrogenic ions, C P Ballance, N R Badnell, and E S Symth, J. Phys. B 36, 3707 (Sept 2003).

Electron-impact excitation of Beryllium and its ions, C P Ballance, D C Griffin, J P Colgan, S D Loch, and M S Pindzola, Phys. Rev. A 68, 062705 (Dec 2003).

Time-dependent studies of single and multiple photoionization of H2+, J P Colgan, M S Pindzola, and F J Robicheaux, Phys. Rev. A 68, 063413 (Dec 2003).

Asymmetry in the strong field ionization of Rydberg atoms by few-cycle pulses, A Gurtler, F J Robicheaux, W J van der Zande, and L D Noordam, Phys. Rev. Letts. 92, 033002 (March 2004).

Double photoionization of helium at high photon energies, J P Colgan and M S Pindzola, J. Phys. B 37, 1153 (March 2004).

Carrier phase dependence in the ionization of Rydberg atoms by short radio-frequency pulses: a model system for high harmonic generation, A Gurtler, F J Robicheaux, M J J Vrakking, W J van der Zande, and L D Noordam, Phys. Rev. Letts. 92, 063901 (June 2004).

Electron-impact excitation of neon: a pseudo-state convergence study, C P Ballance and D C Griffin, J. Phys. B 37, 2943 (July 2004).

**PI Joel Primack**

Generating Hot Gas in Simulations of Disk-Galaxy Major Mergers, by Cox, T.J., Primack, J., Jonsson, P., Somerville, R., Astrophysical Journal, 607 (2004), L87-L90 1.2

The Dark Side of the Halo Occupation Distribution by Kravstov, A., Berlind, A., Wechsler, R. H., Klypin, A., Gottloeber, S., Allgood, B., Primack, J., Astrophysical Journal, 609 (2004), 35 1.3

Modeling Galaxy-Mass Correlations in Dissipationless Simulations by Tasitsiomi, A., Kravtsov, A., Wechsler, R. H., Primack, J., Astrophysical Journal, in press 1.4

Density profiles of LCDM clusters by Tasitsiomi, A., Kravtsov, A., Gottloeber, S., Klypin, A., Astrophysical Journal, 607 (2004), 125-139 1.5

Formation of globular clusters in hierarchical cosmology, Kravtsov, A., Gnedin, O., Astrophysical Journal, submitted (astro-ph/0305199) 1.6

Secular bar formation in galaxies with a significant amount of dark matter, Valenzuela, O, Klypin, A, Monthly Notices of the Royal Astronomical Society, 345 (2003), 406

## Q

## R

**PI Abhay Ram**

J.C. Wright, P.T. Bonoli, M. Brambilla et al., "Full-wave simulations of fast wave mode conversion and lower hybrid wave propagation in tokamaks," Physics of Plasmas, vol. 11, pg. 2473 (2004).

J. C. Wright, P. T. Bonoli, E. D'Azevedo, and M. Brambilla, "Ultrahigh resolution simulations of mode converted Ion cyclotron waves and lower hybrid waves," 18th International Conference on Numerical Simulation of Plasmas September 7-10, 2003, Falmouth, Massachusetts, USA, to be published in Computer Phys. Comm. (2004).

E. Nelson-Melby, M. Porkolab, P.T. Bonoli, Y. Lin, A. Mazurenko, and S.J. Wukitch, "Experimental observations of mode converted ion cyclotron waves in a tokamak plasma by phase contrast imaging," Physical Review Letters, vol. 90, pg. 155004 (2003).

D. R. Ernst, P. T. Bonoli, P. J. Catto, W. Dorland, C. L. Fiore, R. S. Granetz, M. Greenwald, A. E. Hubbard, M. Porkolab, M. H. Redi, J. E. Rice, K. Zhurovich, and the Alcator C-Mod Group, "Role of trapped electron mode turbulence in internal transport barrier control in the Alcator C-Mod Tokamak," Phys. Plasmas, vol. 11, pg. 2637 (2004); also APS-DPP invited talk UI1.5, Bull. Am. Phys. Soc., vol. 48, pg. 332 (2003).

J. Kesner, D.T. Garnier, A. Hansen, M. Mauel, L. Bromberg, "D-D Fusion in a Levitated Dipole," Nuclear Fusion, vol. 44, pg. 193 (2004).

**PI David Randall**

Randall, D. A., M. Khairoutdinov, A. Arakawa, and W. Grabowski, 2003: Breaking the cloud- parameterization deadlock. Bull. Amer. Meteor. Soc., 84, 1547-1564.

Khairoutdinov, M., D. A. Randall, and C. DeMott, 2004: Simulation of the atmospheric general circulation using a cloud-resolving model as a super-parameteriztion of physical processes. Submitted to J. Atmos. Sci.

Raisanen, P., H. W. Barker, M. F. Khairoutdinov, J. Li, and D. A. Randall, 2004: Stochastic generation of subgrid-scale cloudy columnss for large-scale models. Submitted to Quart. J. Roy. Meteor. Soc.

Cole, J. N., H. W. Barker, D. A. Randall, M. F. Khairoutdinov, and E. Clothiaux, 2004: Interactions between Clouds and Radiation at Scales Unresolved by Global Climate Models. Submitted to Geophysical Research Letters.

**PI John Rehr**

"Dynamic screening effects in x-ray absorption spectra," A. L. AnkudinovA. I. Nesvizhskii, and J. J. Rehr, Phys. Rev. B. 67, 115120 (2003).

"Mass Absorption Coefficient of Tungsten and Tantalum, 1450 eV to 2350 eV: Experiment, Theory, and Application," Z. H. Levine, S. Grantham, C. Tarrio, D. J. Paterson, I. McNulty, T. M. Levin, A. L. Ankudinov and J. J. Rehr. J. Res. Natl. Inst. Stand. Technol.108, 1 (2003).

"Time-dependent Density Functional Theory Calculations of X-ray Absorption," J. J. Rehr and A. L. Ankudinov, Int. J. Quantum Chem. 95, 487 (2003).

"Solid State Effects on X-ray Absorption, Emission and Scattering Processes," J. J. Rehr and A. L. Ankudinov, Radiation Physics and Chemistry, 70, 453 (2004).

"Failure of the Quasi-particle Picture of X-ray Absorption ?," J. J. Rehr, Foundations in Physics, 33, 1735 (2003).

"Spin-dependent sum rules for x-ray absorption spectra," A. L. Ankudinov, J. J. Rehr, H. Wende, A. Scherz, K.~Baberschke, Europhys. Lett. 66, 44 (2004).

"Final-state rule vs the Bethe-Salpeter equation for deep-core x-ray absorption spectra," Physica Scripta (in press, 2004).

"First-principles ultraviolet and x-ray spectra over broad ranges," E. L. Shirley, J. A. Soininen, and J. J. Rehr (SPIE Proceedings, in press 2004).

**PI William Riley**

H.S. Cooley, W.J. Riley, M.S. Torn, and Y. He, (2004) Effect of harvest on regional climate and soil moisture and temperature, submitted to JGR Atmospheres.

W.J. Riley (2003) Predicting the d18O value of the soil-surface CO2 flux using a high-dimension model representation technique, submitted to J. Ecological Modelling.

Riley, W.J. (2003) Impact of the near-surface d18O value of soil water on the d18O value of the soil-surface CO2 flux, submitted to Geochimica et Acta.

**PI Tony Rollett**

Crystal-melt interfacial free energies and mobilities in fcc and bcc Fe D. Y. Sun, M. Asta, and J. J. Hoyt, Phys. Rev. B 69, 174103 (2004)

Kinetic coefficient of Ni solid-liquid interfaces from molecular-dynamics simulations D. Y. Sun, M. Asta, and J. J. Hoyt, Phys. Rev. B 69, 024108 (2004)

Crystal-melt interfacial free energies in metals: fcc versus bcc D. Y. Sun, M. Asta, J. J. Hoyt, M. I. Mendelev, and D. J. Srolovitz Phys. Rev. B 69, 020102 (2004)

The anisotropic solid-liquid free energy of the Lennard-Jones system J. R. Morris and X. Song, J. Chem. Phys. 119, 3920 (2003).

Developments in approaches to determining the anisotropy of the solid-liquid interfacial free energy J. R. Morris and R. E. Napolitano, Journal of Metals 56, 40 (2004).

From Atoms to Dendrites J.J. Hoyt, Alain Karma, Mark Asta, and D.Y. Sun, Journal of Metals 56, 49 (2004).

Ab initio molecular dynamics simulation of liquid AlxGe1-x Alloys, S. Wang, C. Z. Wang, F.-C. Chuang, J. R. Morris and K. M. Ho, submitted to Phys. Rev. B.

Recent developments and outstanding challenges in theory and modeling of liquid metals, J. Morris, U. Dahlborg and M. Calvo-Dahlborg, C. Z. Wang, K. M. Ho, submitted to J. Non-cryst. Solids.

The melting lines of model silicon calculated from coexisting solid-liquid interfaces, S. Yoo, X. C. Zeng and J. R. Morris, J. Chem. Phys.120, 1654 (2004).

An accurate method to calculate liquid and solid free energies for embedded atom potentials, X. Song and J. R. Morris, Phys. Rev. B 67, 092203 (2003).

**PI Robert Ryne**

J. Qiang, R. D. Ryne, I. Hofmann, "Space-charge driven emittance growth in a 3D mismatched anisotropic beam," Phys. Rev. Lett. 92, 174801 (2004).

K. Ohmi, M. Tawada, Y. Cai, S. Kamada, K. Oide, J. Qiang, "Study of the beam-beam limit in e+e- circular colliders," Phys. Rev. Lett. 92, 214801 (2004).

D. Higdon, M.C. Kennedy, J. Cavendish, J. Cafeo, and R.D. Ryne, "Combining Field Data and Computer Simulations for Calibration and Prediction," accepted by SIAM Journal on Scientific Computing.

J. Amundson, P. Spentzouris, J. Qiang, R. Ryne, "An Accelerator Modeling Tool with 3D Space Charge," PRST-AB (submitted).

J. Qiang, M. Furman, and R. Ryne, "A Parallel Particle-In-Cell Model for Beam-Beam Interactions in High Energy Ring Colliders," J. Comp. Phys. (In press).

J. Qiang and R. Gluckstern, "Three-Dimensional Poisson Solver for a Charged Beam with Large Aspect Ratio in a Conducting Pipe," Comp. Phys. Comm. 160, 120 (2004).

J. Qiang, "Halo formation due to beam-beam interactions of beams optically mismatched at injection", PRST-AB, vol 7, 031001 (2004).

J. Qiang, M. Furman, and R. Ryne, "Parallel Particle-In-Cell Simulation of Colliding Beams in High Energy Accelerators," Proceedings of Supercomputing 2003 (refereed), Phoenix, AZ (2003).

## S

**PI Henry Schaefer**

R. D. DeKrock, M. J. McGuire, P. Piecuch, W. D. Allen, H. F. Schaefer, K. Kowalski, S. A. Spronk, D. B. Lawson, and L. Laursen, "The Electronic Structure and Vibrational Spectrum of trans-HNOO", J. Phys. Chem. A 108, 2893 (2004)

M. Schuurman, S. Muir, W. D. Allen, and H. F. Schaefer, "Toward Subchemical Accuracy in Computational Thermochemistry: Focal Point Analysis of the Heat of Formation of NCO and [H,N,C,O] Isomers", J. Chem. Phys. (in press)

Y. Yamaguchi and H. F. Schaefer, "The Diazocarbene (CNN) Molecule: Characterization of the Triplet Sigma Minus and Triplet Pi Electronic States", J. Chem. Phys. (in press)

S. E. Wheeler, W. D. Allen, and H. F. Schaefer, "Thermodynamics of Disputed Soot Formation Intermediates C4H3 and C4H5", J. Chem. Phys. 121 (in press).

L. D. Speakman, B. N. Papas, H. L. Woodcock, and H. F. Schaefer, "A Reinterpretation of Microwave and Infrared Spectroscopic Studies of Benzaldehyde", J. Chem. Phys. 120, 4247 (2004)

K. W. Sattelmeyer, Y. Yamaguchi, and H. F. Schaefer, "Energetics of the Low-Lying Isomers of HCCO", Chem. Phys. Lett. 383, 266 (2004)

N. R. Brinkmann, G. S. Tschumper, G. Yan, and H. F. Schaefer, "An Alternate Mechanism for the Dimerization of Formic Acid", J. Chem. Phys. 107, 10208 (2003)

K. W. Sattelmeyer, H. F. Schaefer, and J. F. Stanton, "Use of 2h and 3h-p- like Coupled Cluster Tamm-Dancoff Approaches for the Equilibrium Properties of Ozone", Chem. Phys. Lett. 378, 42 (2003) 9.

B. N. Papas, S. Wang, N. DeYonker, H. L. Woodcock, and H. F. Schaefer, "The Naphthalenyl, Anthracenyl, Tetracenyl, and Pentacenyl Radicals, and their Anions", J. Phys. Chem. A 107, 6311 (2003)

**PI Rocco Schiavilla**

PARITY-VIOLATING INTERACTIONS AND CURRENTS IN THE DEUTERON, R. Schiavilla, J. Carlson, and M. Paris, Phys. Rev C67, 032501R (2003)

PARITY VIOLATING ELECTRON DEUTERON SCATTERING AND THE PROTON'S NEUTRAL WEAK AXIAL VECTOR FORM FACTOR, T.M.Ito et al., Phys. Rev.Lett. 92, 102003 (2004)

MODERN THEORIES OF LOW-ENERGY ASTROPHYSICAL REACTIONS, L.E. Marcucci, K.M. Nollett, R. Schiavilla, and R.B. Wiringa, Nucl. Phys. A in press (2004)

PARITY-VIOLATING INTERACTION EFFECTS IN THE $n$$p$ SYSTEMS, R. Schiavilla, J. Carlson, and M. Paris, submitted to Phys. Rev. C (2004)

**PI Dalton Schnack**

C. R. Sovinec, A. H. Glasser, T. A. Gianakon, D. C. Barnes, R. A. Nebel, S. E. Kruger, D. D. Schnack, S. J. Plimpton, A. Tarditi, M. S. Chu, and the NIMROD Team, "Nonlinear magnetohydrodynamics simulation using high-order finite elements," Journal of Computational Physics 195 (2004) 355

E. D. Held, J. D. Callen, C. C. Hegna, C. R. Sovinec, T. A. Gianakon, and S. E. Kruger, "Nonlocal Closures for Plasma Fluid Simulations," Physics of Plasmas, 11, 2419 (2004).

S. E. Kruger, D. D. Schnack, C. R. Sovinec, E.D. Held "Free-boundary simulations of DIII-D plasmas with the NIMROD code" to be published in Computer Physics Communications 4.

C.C. Charlson, S.E. Parker, and C.R. Sovinec "Hybrid kinetic-MHD simulations in general geometry" to be published in Computer Physics Communications

**PI Niklas Schneider**

Schneider, N. and B. D. Cornuelle, 2004: The forcing of the Pacific Decadal Oscillation. J. Climate, submitted.

**PI David Schultz**

Observation of Trielectronic Recombination in Be-like Cl, M Schnell, G Gwinner, N R Badnell, M E Bannister, S Bohm, J P Colgan, S Kieslich, S D Loch, D M Mitnik, A Muller, M S Pindzola, S Schippers, D Schwalm. W Shi, A Wolf, and S G Zhou, Phys. Rev. Letts. 91, 043001 (July 2003).

Dielectronic recombination data for dynamic finite-density plasmas: I. Goals and methodology, N R Badnell, M G O'Mullane, H P Summers, Z Altun, M A Bautista, J P Colgan, T W Gorczyca, D M Mitnik, M S Pindzola, and O Zatsarinny, Astronomy and Astrophysics 406, 1151 (August 2003).

Three-body, diatomic association in cold hydrogen plasmas, P S Krstic, R K Janev, and D R Schultz, J. Phys. B 36, L249 (August 2003).

Dielectronic recombination data for dynamic finite-density plasmas: II. The Oxygen isoelectronic sequence, O Zatsarinny, T W Gorczyca, K T Korista, N R Badnell, and D W Savin, Astronomy and Astrophysics 412, 587 (Dec 2003).

Dielectronic recombination data for dynamic finite-density plasmas: III. The Beryllium isoelectronic sequence, J P Colgan, M S Pindzola, A D Whiteford, and N R Badnell, Astronomy and Astrophysics 412, 597 (Dec 2003).

Computational atomic physics for plasma edge modeling, D R Schultz, P S Krstic, T Minami, M S Pindzola, F J Robicheaux, J P Colgan, S D Loch, D C Griffin, C P Ballance, N R Badnell, and H P Summers, Contrib. Plasma Phys. 44, 247 (April 2004).

Dielectronic recombination data for dynamic finite-density plasmas: IV. The Carbon isoelectronic sequence, O Zatsarinny, T W Gorczyca, K T Korista, N R Badnell, and D W Savin, Astronomy and Astrophysics 417, 1173 (April 2004).

Dielectronic recombination data for dynamic finite-density plasmas: V. The Lithium isoelectronic sequence, J P Colgan, M S Pindzola, and N R Badnell, Astronomy and Astrophysics 417, 1183 (April 2004).

A collisional-radiative study of Li plasmas, S D Loch, C J Fontes, J P Colgan, M S Pindzola, C P Ballance, D C Griffin, M G O'Mullane, and H P Summers, Phys. Rev. E 69, 066405 (June 2004).

Dielectronic recombination data for dynamic finite-density plasmas: VI. The Boron isoelectronic sequence, Z Altun, A Yumak, N R Badnell, J P Colgan, and M S Pindzola, Astronomy and Astrophysics 420, 775 (June 2004).

**PI Stephen Schwartz**

Benkovitz, C. M., Schwartz, S. E., Jensen, M. P., Miller, M. A., Easter, R. C., and Bates, T. S. Modeling atmospheric sulfur over the Northern Hemisphere during the ACE-2 experimental period. J. Geophys. Res., in press (2004).

Benkovitz C.M., Schwartz S. E., and Kim B.-G. Evaluation of a Chemical Transport Model for Sulfate using ACE-2 Observations and Attribution of Sulfate Mixing Ratios to Source Regions and Formation Processes. Geophys. Res. Lett. 30, 1641, doi:10.1029/2003GL016942, 2003.

Liu Y, Daum P. H. and McGraw R. An analytic expression for predicting the critical radius in the autoconverion parameterization. Geophys. Res. Lett. 31, L06121, doi:10.1029/2003GL019117, (2004), 4 pp.

Schwartz S. E., Uncertainty requirements in radiative forcing of climate change. J. Air Waste Management Assoc., accepted, 2004.

Schwartz S. E. Aerosols, Clouds, and Climate Change, In Nucleation and Atmospheric Aerosols 2004. M. Kasahara and M. Kulmala, Eds., Kyoto Univ. Press. (2004); ISBN 4 87698 635 5; pp. 323-338.

Yoon C. and McGraw R. Representation of generally-mixed multivariate aerosols by the quadrature method of moments: I. Statistical foundation. J. Aerosol Sci. 35, 561-576 (2004).

Yoon C. and McGraw R. Representation of generally-mixed multivariate aerosols by the quadrature method of moments: II. Aerosol dynamics. J. Aerosol Sci. 35, 577-598 (2004).

Anderson T. L., Charlson R. J., Schwartz, S. E., Knutti R., Boucher O., Rodhe H., and Heintzenberg J. Climate Forcing by Aerosols--A Hazy Picture. Science 300, 1103-1104 (2003); Discussion reply 302, 1680-1681 (2003).

Buseck P. and Schwartz S. E. Tropospheric Aerosols. In Treatise on Geochemistry, H. D. Holland and K. K. Turekian, Exec. eds.; Vol. 4, The Atmosphere, R. F. Keeling, Ed., Elsevier, London, (2003); ISBN: 0-08-044339-7; pp. 91-142.

Yu S., Kasibhatla P. S., Wright D. L., Schwartz S. E., McGraw R. and Deng A. J. Moment-based simulation of microphysical properties of sulfate aerosols in the eastern United States: Model description, evaluation and regional analysis. J. Geophys Res., 108 4353, doi:10.1029/2002JD002890, 2003.

**PI Edward Seidel**

P. Diener, 2003, Class. Quantum Grav., 20(22), 4901-4917, A New General Purpose Event Horizon Finder for 3D Numerical Spacetimes

J. Thornburg, 2003, Class. Quantum Grav., 21(2), 743--766, A Fast Apparent-Horizon Finder for 3-Dimensional Cartesian Grids in Numerical Relativity

L. Baiotti, I. Hawke, P. J. Montero, F. Loeffler, L. Rezzolla, N. Stergioulas, J. A. Font, E. Seidel, 2004, Submitted to Phys. Rev. D., Three-dimensional relativistic simulations of rotating neutron star collapse to a Kerr black hole

**PI Junko Shigemitsu**

``Heavy Light Mesons with Staggered Light Quarks'', M. Wingate, J. Shigemitsu, C. Davies, P. Lepage, H. Trottier; Phys. Rev. D 67:054505 (2003).

``High-Precision Lattice QCD Confronts Experiment'', C.T.H. Davies,..., A. Gray,......, J. Shigemitsu, M. Wingate et al.; Phys. Rev. Lett. 92:022001 (2004).

``One-loop Matching of the Heavy-light A and V currents with NRQCD Heavy and Improved Naive Light Quarks''; E. Gulez, J. Shigemitsu, M. Wingate; Phys. Rev. D69:074501 (2004).

``The B and D Decay Constants in 3 Flavor Lattice QCD'', M. Wingate, C.T.H. Davies, A. Gray, P. Lepage, J. Shigemitsu; Phys. Rev. Lett. 92:162001 (2004).

**PI Donald Sinclair**

J.B. Kogut & D.K. Sinclair, The Finite temperature transition for 2-flavor lattice QCD at finite isospin density. hep-lat/0407027.

S.J. Hands, et al., Non-compact QED(3) with N(f) = 1 and N(f) = 4. hep-lat/0404013.

J.B. Kogut, et al., The PseudoGoldstone spectrum of two color QCD at finite density. hep-lat/0305003. Phys.Rev.D68:054507,2003.

Simon Hands, et al., Fermi surface phenomena in the (2+1)-d four Fermi model. hep-lat/0302021. Phys.Rev.D68:016005,2003.

D. Toublan & J.B. Kogut, Isospin chemical potential and the QCD phase diagram at nonzero temperature and baryon chemical potential. hep-ph/0301183. Phys.Lett.B564:212-216,2003.

John B. Kogut & Costas G. Strouthos, The Phase diagram of compact QED coupled to a four Fermi interaction. hep-lat/0211024. Phys.Rev.D67:034504,2003.

**PI Eric Skyllingstad**

Smith, C., and E. D. Skyllingstad, 2004, Numerical simulation of katabatic flow with changing slope angle. Mon. Wea. Rev, submitted

**PI George Smoot**

SNAP Collaboration, G. Aldering et al., "Supernova / Acceleration Probe: A Satellite Experiment to Study the Nature of the Dark Energy", astro-ph/0405232.

E. Jeong & G.F.Smoot, "Search for Cosmic Strings in CMB Anisotropies", astro-ph/0406432.

**PI Philip Snyder**

"Smoothness of Turbulent Transport Across a Minimum-q Surface"J. Candy , R.E. Waltz and M.N. Rosenbluth, Phys. Plasmas 11, 1879 (2004)

"The Local Limit of Global Gyrokinetic Simulations", J. Candy , R.E. Waltz and W. Dorland, Phys. Plasmas 11, L25 (2004)

"Effects of Electromagnetic Turbulence in the Neoclassical Ohm's Law", F.L. Hinton, R.E. Waltz and J. Candy, Phys. Plasmas 11, 2433 (2004)

"An Eulerian Gyrokinetic Maxwell Solver", J. Candy and R.E. Waltz, J. Comput. Phys., 186, 545 (2003)

"Anomalous Transport Scaling in the DIII-D Tokamak Matched by Supercomputer Simulation", J. Candy and R.E. Waltz, to be published in Phys. Rev. Lett., (2003)

"Burning Plasma Projections Using Driftwave Transport Models and Scaling for the H-mode Pedestal", J.E. Kinsey, G. Bateman, T. Onjun, A.H. Kritz, A. Pankin, G.M. Staebler, and R.E. Waltz, 43, 1845 Nucl. Fusion (2003)

"A Mechanism for Tearing Onset Near Ideal Stability Boundaries", D.P. Brennan, R.J. La Haye, A.D. Turnbull, et al, Phys. Plasmas, 10, 1643, (2003)

"Burning Plasma Confinement Projections and Renormalization of the GLF23 Drift-Wave Transport Model", Jonathan E. Kinsey, Gary M. Staebler, and Ronald E. Waltz, in Fusion Science and Technology, 44, 763, (2003)

"ELMs and Constraints on the H-Mode Pedestal: A Model Based on Peeling-Ballooning Modes", P.B. Snyder, H.R. Wilson, J.R. Ferron et al., Nucl. Fusion 44, 320 (2004)

"Characterization of Peeling-Ballooning Constraints on the Pedestal in Tokamaks", P.B.Snyder, H.R. Wilson, T.H. Osborne, and A.W. Leonard, Plasma Phys. Control. Fusion 46 A131 (2004)

**PI Carl Sovinec**

C. R. Sovinec, A. H. Glasser, T. A. Gianakon, D. C. Barnes, R. A. Nebel, S. E. Kruger, D. D. Schnack, S. J. Plimpton, A. Tarditi, M. Chu, and the NIMROD Team, Nonlinear Magnetohydrodynamics Simulation using High-Order Finite Elements, Journal of Computational Physics 195, 355 (2004).

C. C. Kim, C. R. Sovinec, S. E. Parker, and the NIMROD Team, Hybrid Kinetic-MHD Simulations in General Geometry, Computer Physics Communications, in press.

R. H. Cohen, H. L. Berk, B. I. Cohen, T. K. Fowler, A. H. Glasser, E. B. Hooper, L. L. LoDestro, E. C. Morse, L. D. Pearlstein, T. D. Rognlien, D. D. Ryutov, C. R. Sovinec, and S. Woodruff, Theoretical Investigation of Field-Line Quality in a Driven Spheromak, Nuclear Fusion 43, 1220 (2003).

P. Martin, L. Marrelli, G. Spizzo, P. Franz, P. Piovesan, I. Predebon, T. Bolzonella, S. Cappello, A. Cravotta, D. F. Escande, L. Frassinetti, S .Ortolani, R. Paccagnella, D. Terranova, B. E. Chapman, D. Craig, S. C. Prager, J. S. Sarff, P. Brunsell, J.A. Malmberg, J. Drake, Y. Yagi, H Koguchi, Y. Hirano, R. B. White, C. Sovinec, C. Xiao, R. A. Nebel, D. D. Schnack, and the RFX, MST, EXTRAP T2R, and TPE-RX teams, Overview of Quasi Single Helicity Experiments in Reversed Field Pinches, Nuclear Fusion 43, 1855 (2003).

E. D. Held, J. D. Callen, C. C. Hegna, C. R. Sovinec, T. A. Gianakon, and S. E. Kruger, Nonlocal Closures for Plasma Fluid Simulations, Physics of Plasmas 11, 2419 (2004).

S. E. Kruger, C. R. Sovinec, D. D. Schnack, and E. D. Held, Free Boundary Simulations of DIII-D Plasmas with the NIMROD Code, accepted for publication in Computer Physics Communications.

**PI Frank Spera**

Energy-constrained open-system magmatic processes IV: Geochemical, thermal and mass consequences of energy-constrained recharge, assimilation and fractional crystallization (EC-RAFC), Geochem. Geophys. Geosyst. 4:8002, 2003 (W. Bohrson & F.Spera)

Energy-constrained open-system magmatic processes 3. Energy-constrained recharge, assimilation, and fractional crystallization (EC-RAFC), Geochem. Geophys. Geosyst. 3:8001, 2002 (F.Spera & W.Bohrson)

Transition to chaos and flow dynamics of thermochemical porous medium convection, Transp. Porous Media. 50(1-2):179-195, 2003 (S.Schoofs & F. Spera)

Shear viscosity of rhyolite-vapor emulsions at magmatic temperatures by concentric cylinder rheometry, J. Volcanol. Geotherm. Res. 113(1-2):243-258, (D.Stein & F.Spera)

Open-System Magma Chamber Evolution: An Energy-Constrained Geochemical Model Incorporating the Effects of Concurrent eruption, Recharge, variable Assimilation and Fractional Crystallization FC), Jour. Of Petrology, in Press 2004 (F. Spera, EC-E'RA & W. Bohrson)

**PI Don Spong**

D. A. Spong, D.J. Strickler, S.P. Hirshman, et al., QPS Transport Physics Flexibility Using Variable Coil Currents, Fusion Science and Technology 46, 215 (July, 2004).

D.J. Strickler, S.P. Hirshman, D.A. Spong, M.J. Cole, J.F. Lyon, B.E. Nelson, D.E. Williamson, and A.S. Ware, Development of a Robust Quasi-Poloidal Compact Stellarator, Fusion Science and Technology 45, 15 (January, 2004).

Magnetic Diagnostic Responses for Compact Stellarators, S. P. Hirshman, E. A. Lazarus, J. D. Hanson, S. F. Knowlton, L. L. Lao, Phys. Plasmas 11, 595 (2004).

D. A. Spong, R. Sanchez, A. Weller, "Shear Alfven Continua in Stellarators," Phys. of Plasmas, Vol. 10, pg. 3217, August, 2003.

J. F. Lyon, P. R. Goncharov, S. Murakami, T. Ozaki, D. E. Greenwood, D. A. Spong, S. Sudo, and LHD Groups I/II, "Spatially Resolved Measurements of Energetic Neutral Particle Distributions in the Large Helical Device," Review of Scientific Instruments, Vol. 74 (2003) pg. 1873.

Nonlinear MHD analysis for LHD plasmas, K. Ichiguchi, N. Nakajima, M. Wakatani, B. A. Carreras, and V. E. Lynch, Nuclear Fusion 43, 1101 (2003).

K. Ichiguchi, N. Nakajima, B. A. Carreras, Nonlinear Analysis for Stabilization of Interchange Mode in LHD Plasmas, Fusion Science & Technology, Volume 46, Number 1 (July 2004) Pages 34-43.

Effects of Self-consistent Flows on Island Generation in Interchange Mode, K. Ichiguchi and B. A. Carreras, submitted to J. Plasma Fusion Res.

Quiet-time statistics of electrostatic turbulent fluxes from the JET Tokamak and The W7- AS and TJ-II stellarators, R. Sanchez, B. P. van Milligen, D. E. Newman, and B. A. Carreras, Phys. Rev. Lett., 90, 185005-1 (2003).

**PI Garrison Sposito**

Ab initio computational crystallography of 2:1 clay minerals. Keith Refson, Sung-Ho Park and Garrison Sposito. Journal of Physical Chemistry B. 107:13376-13383 (2004).

**PI Phillip Sprangle**

D. F. Gordon, R. F. Hubbard, J. H. Cooley, B. Hafizi, and P. Sprangle, "Quasi-monoenergetic electrons from unphased injection into channel guided laser wakefield accelerators," Phys. Rev. E, submitted for publication.

R. F. Hubbard, D. F. Gordon, J. H. Cooley, B. Hafizi, T. G. Jones, D. Kaganovich, P. Sprangle, A. Ting, A. Zigler, and J. Dexter, "Trapping and Acceleration of Nonideal Injected Electron Bunches in Laser Wakefield Accelerators," IEEE Trans. Plasma Sci., submitted for publication.

S. Eisenmann, B. Greenberg, T. Palhan, A. Zigler, D. Kaganovich, R. F. Hubbard, J. Cooley, A. Ting, D. F.Gordon, P. Sprangle, M. Franenkel, S. Maman, D. Fisher, and Z. Henis, Z., "All Optical electron injector using an intense ultrashort pulse laser and a solid wire target," Phys. Plasmas, submitted for publication.

A. Ting, D. Kaganovich, D. F. Gordon, R.F. Hubbard and P. Sprangle, "Generation and measurements of high energy injection electrons from the high density laser ionization and ponderomotive acceleration," Phys. Plasmas, submitted for publication.

D. Kaganovich, A. Ting, D. Gordon, T. G. Jones, R. Hubbard, and P. Sprangle, "Generation of high energy electrons in a double gas jet and laser wakefield acceleration," IEEE Trans. Plasma Sci., submitted for publication.

**PI Malcolm Stocks**

"Spin waves in paramagnetic BCC iron: spin dynamics simulations" Xiuping Tao, D. P. Landau, T. C. Schulthess, G. Malcolm Stocks, Phys. Rev. Letters (submitted).

"Magnetic structure of Ni-rich NiTa and permalloy-Ta alloys", Nassrin Y. Moghadam, G. Malcolm Stocks, Phys. Rev. B. (accepted) (2004)

"Ab-initio spin dynamics applied to nanoparticles: canted magnetism of a finite Co chain along a Pt(111) surface step edge"B. Ujfalussy, B. Lazarovits, L. Szunyogh, G. M. Stocks and P. Weinberger Phys. Rev. B. Rapid Communication (accepted) (2004)

"Ab initio study of canted magnetism of finite metallic chains at surfaces" B. Lazarovits, B. Ujfalussy, L. Szunyogh, G. M. Stocks and P. Weinberger J. Phys. Cond. Matt. (accepted) (2004)

"Magnetic properties of quantum corrals from first principles calculations" B. Lazarovits, B. Ujfalussy, L. Szunyogh, G. M. Stocks and P. Weinberger J. Phys. Cond. Matt. (accepted) (2004)

"Electronic structure calculations on alloys using the Polymorphous Coherent-Potential Approximation" S. Pella, J. S. Faulkner, G. Malcolm Stocks and B. Ujfalussy Phys, Rev. B (accepted) (2004)

"Multi-teraflops studies of the magnetic structure of FeMn alloys and interfaces" A. Canning, B. Ujfalussy, T.Schulthess, X.-G. Zhang et al, Parallel and Distributed Scientific and Engineering Computing: Practice and Experience Editors: Y. Pan and L.T. Yang Published by Nova Science, 2004

"First Principles Calculations of the Magnetic Structure in FeMn/Co Bilayers" Ujfalussy B, Schulthess T C and Stocks C M Computer Simulation Studies in Condensed-Matter Physics XV (Eds. Landau D P, Lewis S P, Schuttler H B, Springer Proceedings in Physics) vol 90 (2003)

"Parallel multi-teraflops studies of the magnetic structure of FeMn alloys" A. Canning, B. Ujfalussy, T.Schulthess, X.-G. Zhang et al., Proceedings of the IPDPS03 Conference, Nice, France 2003.

"Phase transitions in ferro-antiferromagnetic bilayers with a stepped interface", D.P. Landau, S.-H. Tsai, and T.C. Schulthess, J. Magn. Magn. Mater. {272--276}, E817 (2004).

"Thin ferromagnetic-antiferromagnetic bilayers: dependence of magnetic ordering on the interface", D.P. Landau, S.-H. Tsai, and T.C. Schulthess, 10 pages, in press. [proceedings for the Third International Conference on Computational Modeling and Simulation of Materials, publisher: Techna Group]

**PI Robert Street**

Chen, Y., Ludwig, F. L., & Street, R. L. (2004) Stably-stratified flows near a notched, transverse ridge across the Salt Lake Valley, Journal of Applied Meteorology, AMS, in press.

Ludwig, F. L., Horel, J., and Whiteman, C. D. (2004) Using EOF analysis to identify important surface wind patterns in mountain valleys, Journal of Applied Meteorology, AMS, 43, pp. 969-983.

**PI Erich Strohmaier**

Hongzhang Shan, Erich Strohmaier, and Leonid Oliker; Optimizing Performance of Superscalar Codes For a Single Cray X1 MSP processor, Proceedings of the 2004 Cray Users Group Meeting, Knoxville, TN, 2004.

Hongzhang Shan and Erich Strohmaier; Performance Characteristics of the Cray X1 and Their Implications for Application Performance Tuning, Proceedings of the 2004 International Conference on Supercomputing, 175-183, 2004.

Erich Strohmaier and Hongzhang Shan, Architecture independent performance characterization and benchmarking for scientific applications, MASCOTS 2004 (to appear).

**PI Maxim Sukharev**

Maxim Sukharev and Tamar Seideman, "Optimal Control Approach to Suppression of Radiationless Transitions", Physical Review Letters (expected to be published in the August 27, 2004 issue).

Maxim Sukharev and Tamar Seideman, "Optical Control of Internal Conversion of Polyatomic Molecules", Journal of Chemical Physics (submitted).

## T

**PI Xianzhu Tang**

X.Z.Tang and A.H.Boozer, Physics of Plasmas, 10, 3661 (2003).

X.Z.Tang and A.H.Boozer, Physics of Plasmas, 11, 171 (2004).

X.Z.Tang and A.H.Boozer, Physics of Plasmas, 11, 2679 (2004).

Z.Wang and X.Z.Tang, Physics of Plasmas, 11, 3502 (2004).

**PI John Taylor**

James C. Orr, Bala Godvindasamy, Phillip Duffy, John A. Taylor and Roger Dargaville (2004) Large Unforced Interannual Variability in Background Atmospheric CO2. Science (submitted).

Christopher J. Anderson, R. W. Arritt, W. J. Gutowski, Jr., E. S. Takle, Z. Pan, J. A. Taylor, Mike Dvorak, J. O. Roads and Ana Nunes (2003) Intercomparison Of Interannual Variability Of North American Monsoon In Regional Climate Model Simulations. Proceedings of the American Meteorological Society, to appear.

Raymond W. Arritt, Christopher J. Anderson, Eugene S.Takle, Zaitao Pan, William J. Gutowski, Jr., Francis O. Otieno, Renato da Silva, Daniel Caya, Jens H.Christensen, Daniel L|thi, Miguel A. Gaertner, Clemente Gallardo, Song-You Hong, Colin Jones, H.-M.H. Juang, J. J. Katzfey, William M. Lapenta, Reni Laprise, Jay W. Larson, Glen E. Liston, John L. McGregor, Roger A. Pielke (2003) Ensemble Methods For Seasonal Limited Area Forecasts. Proceedings of the American Meteorological Society, to appear.

Christopher J. Anderson, Raymond W. Arritt, Eugene S.Takle, Zaito Pan, William J. Gutowski, Jr., Francis O. Otieno, Renato da Silva, Daniel Caya, Jens H. Christensen, Daniel L|thi , Miguel A. Gaertner , Clemente Gallardo , Filippo Giorgi , Song-You Hong, Colin Jones, H.-M. H. Juang, J. J. Katzfey, William M. Lapenta, Reni Laprise, Jay W. Larson , Glen E. Liston, John L. McGregor, Roger A. Pielke, Sr., John O. Roads, John A. Taylor Hydrological Processes in Regional Climate Model Simulations of the Central United States Flood of June-July 1993, Journal of Hydrometeorology (2003).

James C. Orr, Bala Godvindasamy, Phillip Duffy and John A. Taylor (2002) Rectification changes with model resolution and from year to year, Proceedings American Geophysical Union Conference, Paper No. GC72B-0233, San Francisco, 6-10 December, 2002.

**PI Owen Toon**

Fridlind A. M., A. S. Ackerman, E. J. Jensen, et al., Evidence for the predominance of mid-tropospheric aerosols as subtropical anvil cloud nuclei, Science 304, 718-722, 2004.

Xueref, I., C. Gerbig, A. Fridlind, A., J. C. Lin, S. C. Wofsy, B. C. Daube, A. S. Ackerman, et al., Combining a receptor-oriented framework for tracer distributions with a cloud-resolving model to study transport in deep convective clouds: Application to the NASA CRYSTAL-FACE campaign, Geophysical Research Letters 31 (14), 2004.

Ackerman, A. S., M. P. Kirkpatrick, D. E. Stevens, and O. B. Toon, The impact of humidity above stratiform clouds on indirect aerosol climate forcing, provisionally accepted for publication by Nature, 2004

**PI Doug Toussaint**

C. Aubin et al, Semileptonic decays of D mesons in three-flavor lattice QCD, hep-ph/0408306, submitted to Phys. Rev. Lett.

C. Aubin et al, Light pseudoscalar decay constants, quark masses, and low energy constants from three-flavor lattice QCD, hep-lat/0407028, submitted to Phys. Rev. D

C. Aubin et al. First determination of the strange and light quark masses from full lattice QCD, hep-lat/0405022, to be published in Phys. Rev. D

C. Aubin et al., Light hadrons with improved staggered quarks: approaching the continuum limit, hep-lat/0402030, to be published in Phys. Rev. D

C. Bernard et al., Topological susceptibility with the improved Asqtad action, Phys.Rev. D68 (2003) 114501

T. Burch and D. Toussaint, Hybrid configuration content of heavy S-wave mesons, Phys. Rev. D68 (2003) 094504

C.T.H. Davies et al., High-Precision Lattice QCD Confronts Experiment, Phys.Rev.Lett. 92 (2004) 022001

C. Bernard et al., Lattice calculation of $1^{-+}$ hybrid mesons with improved Kogut-Susskind fermions, Phys.Rev. D68 (2003) 074505

**PI Dave Turner**

Mapping Algorithms to the Network Topology in a Portable Manner, Dave Turner, Bin Tong, and Masha Sosonkina, Proceedings of the PARA'04 Workshop on the State-of-the-Art in Scientific Computing (June 2004).

Efficient Message-Passing within SMP Systems, Xuehua Chen and Dave Turner, Recent Advances in Parallel Virtual Machine and Message Passing Interface, 10th European PVM/MPI conference, Venice, Italy, pg 286-293 (October 2003).

Integrating New Capabilities into NetPIPE, Dave Turner, Adam Oline, Xuehua Chen, and Troy Benjegerdes, Recent Advances in Parallel Virtual Machine and Message Passing Interface, 10th European PVM/MPI conference, Venice, Italy, pg 37-44 (October 2003).

## U

## V

**PI George Vahala**

Lattice Boltzmann and Quantum Lattice Gas Representations of One-Dimensional Magnetohydrodynamic Turbulence; L. Vahala, G. Vahala and J. Yepez Phys. Lett. A306, 227-234 (2003)

Non-Uniform Grid Lattice Boltzmann Simulations of 1-D Dissipative Magnetohydrodynamics; A. I. D. Macnab, G. Vahala and L. Vahala Prog. In Computational Fluid Dynmacs (invited paper, accepted for publication, 2004)

Inelastic Vector Soliton Collisions: A Quantum Lattice Gas Representation; G. Vahala, L. Vahala and J. Yepez Phil. Trans.. Royal Soc. London A362, 1677 - 1690 (2004)

Quantum Lattice Gas Representation of Some Classical Solitons; G. Vahala, J. Yepez and L. Vahala Phys. Lett. A310, 187-196 (2003)

**PI Michel Van Hove**

Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles, G. Wang, M.A. Van Hove, P.N. Ross and M.I. Baskes, to appear in J. Chem. Phys. Atomistic simulation of fcc Pt75Ni25 and Pt75Re25

Cubo-octahedral nanoparticles, G. Wang, M.A. Van Hove, P.N. Ross and M.I. Baskes, to appear in Bull. Mat. Res. Soc.

Monte Carlo simulations of segregation in Pt-Ni catalyst nanoparticles, G. Wang, M.A. Van Hove, P.N. Ross and M.I. Baskes, subm. to J. Chem. Phys.

A class of trust-region methods for parallel optimization, P.D. Hough and J.C. Meza, SIAM J. of Optimization 13, 264 (2002).

**PI James Vary**

Anna C. Hayes, Petr Navratil and James P. Vary, "Neutrino-12C Scattering in the ab initio Shell Model with a Realistic Three-Body Interaction," Phys. Rev. Lett. 91, 012502 (2003). [arXiv: nucl-th/0305072]

Petr Navratil, Anna C. Hayes, James P. Vary and W. Erich Ormand, "Ab-initio shell model with a chiral-symmetry-based three-nucleon force for the p-shell nuclei," Nucl. Phys. A. (to appear).

D. Chakrabarti, A. Harindranath and J.P. Vary, "A Study of q-qbar States in Transverse Lattice QCD Using Alternative Fermion Formulations," Phys.Rev.D69:034502,2004; hep-ph/0309317

J.P. Vary, B.R. Barrett, R. Lloyd, P. Navratil, A. Nogga and W. E. Ormand, "Shell Model in a First Principles Approach," Proceedings of the VI International Conference on Radioactive Nuclear Beams, Elsevier, Amsterdam, 2003.

B.R. Barrett, P. Navratil, A. Nogga and W. E. Ormand and J.P. Vary, "No-core Shell-Model Calculations in Light Nuclei with Three-Nucleon Forces, Proceedings of the VI International Conference on Radioactive Nuclear Beams," Elsevier, Amsterdam, 2003.

M.A. Hasan, J.P. Vary and P. Navratil, "Hartree-Fock Approximation for the Ab-initio No-Core Shell Model," Phys. Rev. C69 (2004) 034332; nucl-th/0312008

D. Chakrabarti, A. Harindranath, L. Martinovic and J.P. Vary, "Kinks in Two-Dimensional (Phi)4 Theory," Phys.Lett.B582:196-202,2004; hep-th/0309263

H. Zhan, A. Nogga, B.R. Barrett, J.P. Vary and P. Navratil, "Extrapolation Method for the No-Core Shell Model," Phys. Rev. C 69, 034302 (2004). [nucl-th/0401047]

A.M. Shirokov, A.I. Mazur, S.A. Zaytsev, J.P. Vary and T.A. Weber, "Inverse Scattering Tridiagonal NN Potentials and Few-Nucleon Systems," Proceedings of The XVIIth International Workshop on High Energy Physics and Quantum Field Theory, 2004 (to appear).

A. Nogga, E. Epelbaum, P. Navr'atil, W. Gl\"ockle, H. Kamada, Ulf-G. Meissner, H. Witala, B.R. Barrett, and J.P. Vary, "Probing Chiral Interactions in Light Nuclei, Proceedings of the 17th International Conference on Few Body Problems in Physics," Nuclear Physics A737, 236(2004)

B.R. Barrett, P. Navratil, A. Nogga, W.E Ormand, I. Stetcu, J.P. Vary and H. Zhan "The Ab Initio Large-Basis No-Core Shell Model" International Conference on Nuclear Physics, Large and Small: Microscopic Studies of Collective Phenomena, Hacienda Cocoyoc, Morelos, Mexico, April 2004 (to appear in the proceedings).

Richard J. Lloyd and James P. Vary, "All-charm Tetraquarks," accepted for publication Phys. Rev. D., May 27, 2004, hep-ph/0311179

A.M. Shirokov, S.A. Zaytsev, A.I. Mazur, J.P. Vary and T.A. Weber, "Nucleon-Nucleon Interaction in the J-Matrix Inverse Scattering Approach and Few-Nucleon Systems," to be published in `` J-matrix method and its applications'' edited by A. D. Alhaidari, E. J. Heller, H. A. Yamani and M. S. Abdelmonem. (Nova Science Publishers, Inc) [ArXiv: nucl-th/0312029].

B.R. Barrett, P. Navratil, A. Nogga, W.E. Ormand, I. Stetcu, J.P. Vary and H. Zhan, "The Ab-Initio Large-Basis No-Core Shell Model," Proceedings of the 8th International Spring Seminar On Nuclear Physics, Paestum, Italy, World Scientific (Singapore) to appear.

V.T. Kim, G.B. Pivovarov and J.P. Vary, "Phase Transition in Light-Front Phi^4(1+1)," Phys.Rev.D69:085008(2004); hep-th/0310216.

## W

**PI Haobin Wang**

D. Egorova, M. Thoss, W. Domcke, and H. Wang, ``Modeling of Ultrafast Electron-Transfer Processes: Validity of Multi-Level Redfield Theory'', J. Chem. Phys., Vol 119, 2761 (2003).

M. Thoss, W. Domcke, and H. Wang, ``Theoretical Study of Vibrational Wave-packet Dynamics in Electron-transfer Systems'', Chem. Phys., Vol. 296, 217 (2004).

H. Wang and M. Thoss, ``Nonperturbative simulation of pump-probe spectra for electron transfer reactions in the condensed phase'', Chem. Phys. Lett., Vol. 389, 43 (2004).

H. Wang and M. Thoss, ``Semiclassical simulation of absorption spectra for a chromophore coupled to an anharmonic bath'', Chem. Phys., Vol. 304, 121 (2004).

M. Thoss, I. Kondov, and H. Wang, ``Theoretical study of ultrafast heterogeneous electron transfer reactions at dye-demiconductor interfaces'', Chem. Phys., Vol. 304, 169 (2004).

M. Thoss and H. Wang, ``Semiclassical Description of Molecular Dynamics Based on Initial-value Representation Methods'', Annu. Rev. Phys. Chem., Vol. 55, 299 (2004).

**PI Lin-Wang Wang**

J. Li, L.W. Wang, "First principle study of core/shell structure quantum dots", Appl. Phys. Lett. 84, 3648(2004)

D. Milliron, S. M. Hughes, Y. Cui, L. Manna, J. Li, L.W. Wang, A.P. Alivisatos, "Colloidal nanocrystal heterostructures with linear and branched topology", Nature, 430, 190(2004).

H. Yu, J. Li, R.A. Loomis, P.C. Gibbons, L.W. Wang, W.E. Buhro, "Cadmium Selenide Quantum Wires and the Transition from 3D to 2D Confinement", J. Am. Chem. Soc. 125, 16168 (2003).

L.W. Wang, "Effects of stacking faults on the electronic structures of quantum rods", J. Comp. Theor. Nano. (in press).

J. Li, L.W. Wang, "Deformation potentials of CdSe quantum dots", Appl. Phys. Lett. (in press).

S. Zh. Karazhanov, Y. Zhang, L.W. Wang, A. Mascarenhas, S. Deb, "Resonant defect states and strong lattice relaxation of oxygen vacancies in WO3", Phys. Rev. B 68, 233204 (2003).

S. Zh. Karazhanov, Y. Zhang, A. Mascarenhas, S. Deb, L.W. Wang, "Oxygen vacancy in cubic WO3 studied by first principles pseudopotential calculations", Solid State Ionics, 165, 43 (2003).

J. Li, L.W. Wang, "Shape effects on electronic states of nanocrystals", Nano Lett. 3, 1357 (2003).

L.W. Wang, J. Li, "First principle thousand atom quantum dot calculations", Phys. Rev. B 69, 153302 (2004).

J. Li, L.W. Wang, "Electronic structure of InP quantum rods: differences between wurtzite, zinc blende, and different orientations", Nano Lett. 4, 29 (2004).

**PI Andrew Ware**

"Second ballooning stability in high-beta, compact stellarators", A. S. Ware, D. Westerly, E. Barcikowski, L. A. Berry, G. Y. Fu, S. P. Hirshman, J. F. Lyon, R. Sanchez,D. A. Spong, and D. J. Strickler, Phys. Plasmas 11, 2453 (2004).

**PI Warren Washington**

Meehl, G.A., and C. Tebaldi, 2004: More intense, more frequent and longer lasting heat waves in the 21st century. Science, 305, 994-997.

Dai, A., W.M. Washington, G.A. Meehl, T.W. Bettge,and W.G. Strand, 2004: The ACPI climate change simulations. Climatic Change, 62, 29-43.

Dai, A., A. Hu, G.A. Meehl, W.M. Washington, and W.G. Strand, 2004: North Atlantic Ocean circulation changes in a millennial control run and projected future climates. J. Climate, in press.

Hu, A., G. A. Meehl, and W. Han 2004: Detecting thermohaline circulation changes from ocean properties in a coupled model, Geophysical Research Letters, 31, L13204, doi:10.1029/2004GL020218.

Hu, A., G. A. Meehl, W. M. Washington, and A. Dai 2004: Response of the Atlantic thermohaline circulation to increased atmospheric CO2 in a coupled model, Journal of Climate, in press.

Meehl, G.A., W.M. Washington, T.M.L. Wigley, J.M. Arblaster, and A. Dai, 2003: Solar and greenhouse gas forcing and climate response in the 20th century. J. Climate, 16, 426-444.

Meehl, G.A., J.M. Arblaster, and J. Loschnigg, 2003: Coupled ocean-atmosphere dynamical processes in the tropical Indian and Pacific Ocean regions and the TBO. J. Climate, 16, 2138--2158.

Meehl, G.A., W.M. Washington, T.M.L. Wigley, J.M. Arblaster, and A. Dai, 2004: Mechanisms of an intensified Hadley circulation in response to solar forcing in the 20th century. In: The Hadley Circulation: Past, Present, and Future, Cambridge University Press, in press.

Meehl, G.A., W.M. Washington, C. Ammann, J.M. Arblaster, T. M.L. Wigley and C. Tebaldi, 2004: Combinations of natural and anthropogenic forcings and 20th century climate. Journal of Climate, in press.

Meehl, G.A., W.M. Washington, J.M. Arblaster, and A. Hu, 2004: Factors affecting climate sensitivity in global coupled models. Journal of Climate, 17, 1584-1596.

**PI William Weber**

F. Gao and W. J. Weber, Atomic-Scale Simulations of Cascade Overlap and Damage Evolution in Silicon Carbide, J. Materials Research 18 [8]: 1877-1883 (2003).

L. R. Corrales, W. J. Weber, A. Chartier, C. Meis, and J.-P. Crocombette, Comment on Large Swelling and Percolation in Irradiated Zircon , J. Physics: Condensed Matter 15 [37]: 6447-6456 (2003).

F. Gao and W. J. Weber, Recovery of Close Frenkel Pairs Produced by Low Energy Recoils in SiC, Journal of Applied Physics 94 [7]: 4348-4356 (2003).

R. Devanathan, L. R. Corrales, W. J. Weber, A. Chartier, and C. Meis, Molecular Dynamics Simulation of Disordered Zircon, Physical Review B 69 [6]: 064115, 1-9 (2004).

W. J. Weber, F. Gao, R. Devanathan, and W. Jiang, The Efficiency of Damage Production in Silicon Carbide, Nucl. Instrum. and Methods in Physics Res. B 218: 68-73 (2004).

F. Gao, M. Posselt, V. Belko, Y. Zhang, and W. J. Weber, Structures and Energetics of Defects: A Comparative Study of 3C- and 4H-SiC, Nucl. Instrum. and Methods in Physics Res. B 218: 74-79 (2004).

R. Devanathan, F. Gao, and W. J. Weber, Amorphization of Silicon Carbide by Carbon Displacement, Applied Physics Letters 84 [19]: 3909-3911 (2004).

F. Gao, W. J. Weber, M. Posselt, and V. Belko, Atomic Computer Simulations of Defect Migration in 3C and 4H-SiC, Materials Science Forum 457-460: 457-460 (2004).

F. Gao and W. J. Weber, Mechanical Properties and Elastic Constants Due to Damage Accumulation and Amorphization in SiC, Physical Review B 69 [22]: 224108, 1-10 (2004).

F. Gao, W. J. Weber, M. Posselt, and V. Belko, Atomistic Study of Intrinsic Defect Migration in 3C-SiC, Physical Review B 69 [24]: 245205, 1-5 (2004).

**PI Michael Weinert**

Giant Coster-Kronig transitions and intrinsic line shapes of the anomalous Pd M$_{4,5}$VV Auger spectrum of Pd/Ag(100) dilute surface alloys. D. A. Arena, R.A. Bartynski, R.A. Nayak, A.H. Weiss, S. L. Hulbert, and M. Weinert, Phys. Rev. Lett. 91, 176403 (2003)

Structure determination of disordered organic molecules on surfaces from the Bragg spots of low-energy diffraction and total-energy calculations. T. Zheng, W. T. Tysoe, H. C. Poon, M. Weinert, and D. K. Saldin, Phys.Rev. B 69, 035401 (2004).

Divacancies, impurities, and diffusion in Al. M. Alatalo and M. Weinert Phys. Rev. B (in press).

Structure of the hydrogen stabilized MgO(111)-(1x1) polar surface: Integrated experimental and theoretical studies. V. K. Lazarov, R. A. Plass, H-C. Poon, D. K. Saldin, M. Weinert, S. A. Chambers, and M. Gajdardziska-Josifovska, Phys. Rev. B (submitted).

X-ray absorption near-edge structure analysis of the chemical environment of zinc in the tribological film formed by zinc dialkyl dithiophosphate decompisiton on steel. M. D. Pauli, T. S. Rufasel, J. K. Mowlen, M. Weinert, D. K. Saldin, and W. T. Tysoe, Tribology International (in press).

Ultrahigh vacuum study of the requirements for formation of a chiral template. D. Stacchiola, L. Burkholder, Y. Zheng, M. Weinert, and W. T. Tysoe, Surface Science (submitted).

**PI Harold Weitzner**

H. Strauss, L.E. Sugiyama, G. Y. Fu, W. Park, J. Breslau, Simulation of two fluid and energetic particle effects in stellarators," Nuclear Fusion (2004).

H. Strauss, ``Nonlinear dynamics in the Dag Confinement Configuration," Phys. Plasmas 11, 1236 (2004).

H. Strauss, ``MHD Simulations with Resistive Wall and Magnetic Separatrix," Computers in Physics (2004).

Zaslavsky GM, Edelman MA, "Fractional kinetics: from pseudochaotic dynamics to Maxwell's Demon",PHYSICA D-NONLINEAR PHENOMENA 193 (1-4): 128-147 JUN 15 2004.

Lyubomudrov O, Edelman M, Zaslavsky GM, "Pseudochaotic systems and their fractional kinetics", INTERNATIONAL JOURNAL OF MODERN PHYSICS B 17 (22-24): 4149-4167 Part 1, SEP 30 2003.

Carreras BA, Lynch VE, Garcia L, Edelman M, Zaslavsky GM, "Topological instability along filamented invariant surfaces", CHAOS 13 (4): 1175-1187 DEC 2003.

C. S. Chang, Seunghoe Ku, and H. Weitzner, "Numerical study of neoclassical plasma pedestal in a tokamak geometry," Phys. Plasmas APS Invited Issue 11, 2649 (2004)

H. Weitzner and C. S, Chang, Phys. Plasmas 11, 3060 (2004) R. Maingi, C. S. Chang, etc, "Effect of gas fueling location on H-mode Access in NSTX," Plasma Phys. Cont. Fusion, accepted (2004)

S. Hahn, G. Park, C. S. Chang, C. K. Choi, "Diffusion in a two-dimensional anisotropic web map by extrinsic noise applied to the intrinsically perturbed quantity," Phys. Rev. E 69, 017202 (2004)

P. Garabedian, Computational mathematics and physics of fusion reactors, Proc. Natl. Acad. Sci. USA 100 (2003) 13741-13745.

P. Garabedian and M.E. Meurer, Cavitational Flow and Magnetohydrodynamics, International Journal of Computational Fluid Dynamics 18 (2004) 413-420.

**PI Martin White**

R. Yan, M. White, A. Coil, "Mock catalogs for the DEEP2 redshift survey", ApJ 607 (2004)

M. White, C. Vale, "Simulations of weak gravitational lensing", Astroparticle Physics, in press.

C. Vale, A. Amblard, M. White, "Cluster lensing of the CMB", New Astronomy, in press.

A. Amblard, C. Vale, M. White, "Weak lensing of the CMB by large-scale structure", New Astronomy, in press.

C. Vale, H. Hoekstra, L. van Waerbeke, M. White, "Large-scale systematic signals in weak lensing surveys", ApJ Lett., in press.

A. Meiksin, M. White, "The effects of UV background correlations on Ly-a forest flux statistics", MNRAS 350 (2004) 1107.

J. Bolton, A. Meiksin, M. White, "Radiative transfer through the intergalactic medium", MNRAS 348 (2004) L43.

T. Fang, M. White, "Probing the statistics of the temperature-density relation of the IGM", ApJ 606 (2004) L9.

**PI James Wiley**

W. Horton and C. Chiu, Laser Z-pinch dipole-target experiments to simulate space physics acceleration processes, Physics of Plasmas, Vol. 11, 4, April, 2004.

W. Horton, G.T. Hoang, C. Bourdelle, X. Garbet, M. Ottaviani and L. Colas, Electron transport and the critical temperature gradient, Physics of Plasmas, Vol. 11, 5, May, 2004. [DOI: 10.1063/1.1690761]. Manish Mithaiwala and Wendell Horton, Substorm injection electron flux, submitted to the J. of Geophys. Res. (2004).

J.Q. Dong, S.M. Mahajan and W. Horton, Double tearing mode in plasmas with anomalous electron viscosity, Physics of Plasmas, 10, 3151-3159, 2003.

W. Horton, B. Hu, J. Q. Dong and P. Zhu, Turbulent electron thermal transport in Tokamaks, New Journal of Physics, 5, 1.1-1.33 (2003).

W. Horton, R. S. Weigel, D. Vassiliadis, and I. Doxas, Substorm classification with the WINDI Model, Nonlinear Processes in Geophysics, 1-9, 2003.

H. Sugama, T.-H. Watanabe, and W. Horton, Comparison between kinetic and fluid simulations of slab ion temperature gradient driven turbulence, Physics of Plasmas, 10, 726-736, 2003.

C. Crabtree, W. Horton, H.V. Wong and J.W. Van Dam, Bounce-averaged stability of compressional modes in geotail flux tubes, J. Geophysical Research 108 A2 1084. doi: 10.1029/2002JA009555, 2003.

**PI John Wilkins**

Impurities block the alpha to omega martensitic transformation in titanium. R.G. Hennig, D.R. Trinkle, J. Bouchet, S.G. Srinivasan, R.C. Albers, and J.W. Wilkins. Submitted to Nature Materials (2004).

Complexity of Small Silicon Self-Interstitial Defects. D.A. Richie, J. Kim, S.A. Barr, K.R. A. Hazzard, R.G. Hennig, and J.W. Wilkins. Physical Review Letters 92, 45501 (2004).

A new mechanism for the alpha to omega martensitic transformation in pure titanium. D.R. Trinkle, R.G. Hennig, S.G. Srinivasan, D.M. Hatch, M.D. Jones, H.T. Stokes, R.C. Albers, and J.W. Wilkins. Physical Review Letters 91, 025701 (2003).

**PI Andrew Williamson**

D. Prendergast, J.C. Grossman, A.J. Williamson, J.L. Fattebert and G. Galli, Optical properties of silicon nanoparticles in the presence of water: A first principles theoretical analysis, J. Amer. Chem. Soc. in press.

A. J. Williamson, F. Reboredo and G. Galli, Chemisorption at the Nanoscale: An alternative mechanism for hydrogen storage, Applied Physics Letters, in press.

A. J. Williamson, C. Bostedt, L. Pizzagalli, T. van Buuren, T. M. Willey, L. J. Terminello and G. Galli, Probing the Electronic Density of States of Germanium Nanoparticles: A Method for Determining Atomic Structure, Nano Lett. 4, 1041 (2004).

A. Puzder, A.J. Williamson and G. Galli, Self-Healing of CdSe Nanoparticles: A First Principles Study, Phys. Rev. Lett. 92, 217401 (2004).

E. Draeger, J.C. Grossman, A.J. Williamson and G. Galli, Optical Properties of Silicon Nanoclusters: The role of Synthesis, J. Chem. Phys. 120, 10807 (2004).

E. Draeger, J.C. Grossman, A.J. Williamson and G. Galli, Synthesis dynamics of passivated silicon nanoclusters, Phys. Stat. Solidi B 239, 11 (2003).

A. Puzder, A.J. Williamson, J.C. Grossman and G. Galli, Optical Emission of Silicon nanoclusters, J. Amer. Chem. Soc. 125, 2786 (2003).

A. Puzder, A.J. Williamson, F. Reboredo and G. Galli, Structural Stability and Optical Properties of Nanomaterials with Reconstructed Surfaces, Phys. Rev. Lett. 91, 157405 (2003).

**PI Brian Wirth**

P. Jing, T. Khraishi, J.A. Young and B.D. Wirth, Dislocation Dynamics Simulations of the Effect of Irradiation-induced Helium Bubbles on the Mechanical Properties of Metals, accepted for publication, Phil. Mag.

L. Zepeda-Ruiz, J. Marian and B.D. Wirth, On the Character of Self-Interstitial Dislocation Loops in Vanadium, accepted for publication, Phil. Mag.

J. Marian, B.D. Wirth, G.R. Odette and J.M. Perlado, Cu Diffusion in a-Fe: Determination of Solute Diffusivities using Atomic-Scale Simulations, accepted for publication, Computational Materials Science.

B.D. Wirth, G.R. Odette, J. Marian, L. Ventelon, J.A. Young and L.A. Zepeda-Ruiz, Multiscale Modeling of Radiation Damage in Fe-based Alloys in the Fusion Environment , Journal of Nuclear Materials 329-333 (2004) 103.

B.D. Wirth and E.M. Bringa, A Kinetic Monte Carlo Model for Helium Diffusion and Clustering in Fusion Environments, Physica Scripta, T108 (2004) 80.

K. Morishita, R. Sugano and B.D. Wirth, MD and KMC modeling of the growth and shrinkage mechanisms of helium-vacancy clusters in Fe, J Nucl Mat 323 (2003) 243.

J. Marian, B.D. Wirth, R. Scaueblin, G.R. Odette and J.M. Perlado, MD modeling of defects in Fe and their interactions, J Nucl Mat 323(2003) 181.

K. Morishita, R. Sugano and B.D. Wirth, Thermal stability of helium-vacancy clusters and bubble formation: Multiscale modeling for fusion materials development, Fusion Science and Technology 44 (2003) 441.

K. Morishita, R. Sugano, B.D. Wirth and T. Diaz de la Rubia, Thermal stability of helium-vacancy clusters in iron, Nuclear Instruments and Methods B 202 (2003) 76.

J.S. Robach, I.M. Robertson, B.D. Wirth, and A. Arsenlis, In-situ transmission electron microscopy observations and molecular dynamics simulations of dislocation-defect interactions in ion- irradiated copper, Philosophical Magazine A 83 (2003) 955.

**PI Stan Woosley**

``Direct Numerical Simulations of Type Ia Supernovae Flames II: The Rayleigh-Taylor Instability'', Bell, J. B., Day, M. S., Rendleman, C. A., Woosley, S. E. & Zingale, M. A. 2004, ApJ, 608, 883.

``Direct Numerical Simulations of Type Ia Supernovae Flames I: The Landau-Darrieus Instability'', Bell, J. B., Day, M. S., Rendleman, C. A., Woosley, S. E. & Zingale, M. A. 2004, ApJ, 606, 1029.

``Adaptive Low Mach Number Simulations of Nuclear Flame Microphysics'', Bell, J. B., Day, M. S., Rendleman, C. A., Woosley, S. E. & Zingale, M. A. 2004, J. Comput. Phys., 195, 2, 677.

Glatzmaier, G.A. (2004) "Planetary and Stellar Dynamos: Challenges for Next Generation Models" in "Astrophysical and Geophysical Magnetohydrodynamics" ed. A.M. Soward, in press.

``Two-dimensional, Time-dependent, Multi-group, Multi-angle Radiation Hydrodynamics Test Simulation in the Core-Collapse Supernova Context," (with E. Livne, R. Walder, T.A. Thompson, and I. Lichtenstadt), Astrophys. J., 609, 277, 2004 (astro-ph/0312633).

``Shock Breakout in Core-Collapse Supernovae and its Neutrino Signature" (A. Burrows, T.A. Thompson and P.A. Pinto), Astrophys. J., 592, 434, 2003.

``Gravitational Waves from Axisymmetric, Rotating Stellar Core Collapse," (A. Burrows, C.D. Ott, E. Livne, and R. Walder), Astrophys. J., 600, 834, 2004.

``Viscosity and Rotation in Core-Collapse Supernovae," (T.A. Thompson, E. Quataert, and A. Burrows), submitted to Astrophys. J. 2004.

"The Collapse of Rotating Massive Stars in Three Dimensions", C. L. Fryer, M. S. Warren, ApJ, 601, 391, 2004.

"Gravitational Waves from Stellar Collapse: Correlations to Explosion Asymmetries", C. L. Fryer, D. E. Holz, S. A. Hughes, ApJ, 609, 288, 2004.

**PI Ruqian Wu**

The formation of Au cluster on O-deficient TiO2(110), J. Hong and R.Q. Wu, Phys. Rev. B, submitted.

Thickness dependence of Properties of SiO2 film on Mo(110), J. Hong and R.Q. Wu, J. Chem. Phys. submitted.

The instability of Au clusters on MgO(001), J. Hong and R.Q. Wu, Phys. Rev. B, submitted.

**PI Yu-Shu Wu**

Pan, L., Y.S. Wu, K. Zhang, 2004, Flow Diversion and Focusing in Unsaturated fractured Tuffs at Yucca Mountain, Nevada, Steady State Analysis, Vadose Zone Hydrology, Vol.3, no.1, p233-246, LBNL-49274.

Zhang, K., Y.S. Wu, G.S. Bodvarsson, and H.H. Liu, 2004, Flow Focusing in Unsaturated Fracture Networks: A Numerical Investigation, submitted to Vadose Zone Hydrology, Vol.3, no. 2, p624-633, LBNL-52819.

**PI Donald Wuebbles**

Naik, V., D. J. Wuebbles, E. H. DeLucia, and J. A. Foley, 2003: Influence of geoengineering climate on the terrestrial biosphere. Environmental Management, 32, 373-381.

Naik, V., C. Delire, D. J. Wuebbles, 2004: The sensitivity of global isoprenoid emissions to climate variability and atmospheric CO2. J. Geophys. Res., 109, doi: 10.1029/2003JD004236.

Tao, Z., S. M. Larson, D. J. Wuebbles, A. Williams, and M. Caughey, 2004: Sensitivity of regional ozone to temporal distributions of emissions. Atmos. Environ., in press.

Wuebbles, D. J., and K. Hayhoe, 2004: Climate change in the Midwest: informing regional policy decisions. Mitigation and Adaptation Strategies for Global Change, in press.

## X

## Y

**PI Tao Ye**

T. Ye and J. L. Bull, "Direct Numerical Simulations of Bubble Expansion in Gas Embolotherapy", accepted and to appear in J. Biomech. Eng. - Trans. ASME, 2004.

**PI Katherine Yelick**

Evaluating Support for Global Address Space Languages on the Cray X1. C. Bell, W. Chen, D. Bonachea, K. Yelick. International Conference on Supercomputing. St. Malo, France, June 2004.

Problems with using MPI 1.1 and 2.0 as compilation targets for parallel language implementations. Dan Bonachea and Jason Duell. 2nd Workshop on Hardware/Software Support for High Performance Scientific and Engineering Computing, SHPSEC-PACT03, September 2003.

Message Strip Mining Heuristics for High Speed Networks. C. Iancu, P. Husbands, W. Chen. VECPAR. Valencia, Spain. June 2004.

Proposal for Extending the UPC Memory Copy Library Functions, v0.7. D. Bonachea. UPC community forum, 2004.

A Proposal for a UPC Memory Consistency Model, v1.0 (May 5, 2004). Lawrence Berkeley National Lab Tech Report LBNL-54983.

Array Prefetching for Irregular Array Accesses in Titanium. Jimmy Su and Katherine Yelick, IPDPS Workshop on Java for Parallel and Distributed Computing, Santa Fe, New Mexico, April 2004.

Distributed Immersed Boundary Simulation in Titanium. Ed Givelberg and Katherine Yelick. Submitted for publication. See http://www.cs.berkeley.edu/~givelber/.

Polynomial-time Algorithms for Enforcing Sequential Consistency in SPMD Programs with Arrays, Wei-Yu Chen, Arvind Krishnamurthy, Katherine Yelick, 16th International Workshop on Languages and Compilers for Parallel Computing (LCPC), College Station, Texas, October 2003

**PI Pui-kuen Yeung**

Donzis, D.A., Sreenivasan, K.R. and Yeung, P.K. (2004) Dissipative anomaly in passive scalars. Submitted to Journal of Fluid Mechanics (in revision).

## Z

**PI Marco Zaider**

Zaider, M. and E.K. Lee, Treatment planning for low dose rate and high dose rate brachytherapy. In: Basic and Advanced Techniques in Prostate Brachytherapy (A. Dicker, G.S. Merrick, L.G. Gomella, R.K. Valicenti and F. Waterman, eds.), Martin Dunitz, London (2003).

Zaider, M., Functional Imaging. In: Brachytherapy in the New Millennium (S. Nag, Ed.) (2003).

Zaider, M., Aspects of Brachytherapy Physics, In: Textbook of Radiation Oncology, 2-nd Edition (S.A. Leibel and T.L. Phillips, Eds.), Saunders (2003).

Zaider, M. and J.F. Dicello, Microdosimetry and its medical applications. In: Charged Particle and Photon Interactions with Matter (Mozumder and Hatano, Eds.), Marcel Dekker, Inc. (2003) pp.533-550.

Merriam, J.C., L. Zjeng, J. Merriam, M. Zaider and B. Lindstrom, The effect of incisions for cataract on corneal curvature. Ophthalmology 110: 1807-1813 (2003).

Todor, D.A., M. Zaider, G.N. Cohen, M.F. Worman and M.J. Zelefsky, Intraoperative dynamic dosimetry in prostate implants. Phys. Med. Biol. 48: 1153-1171 (2003).

Crouch, J., S.M. Pizer, E.L. Chaney and M. Zaider, Medial techniques to automate finite element analysis of prostate deformation. Transact. Med. Imaging (in press, 2003).

Crouch, J., S.M. Pizer, G. Mageras, G. Cohen, M. Zaider, S. Joshi, and E. Chaney, Validation of a method for non-rigid registration of prostate images using finite element analysis. Int. J. Radiat. Onc. Biol. Phys. (submitted, 2003).

Lea, E.K. and M. Zaider, Intraoperative dynamic dose optimization in permanent prostate implant. Int. J. Radiat. Onc. Biol. Phys. 56: 854-861 (2003).

Brenner, D.J., R. Doll, D.T. Goodhead, E.J. Hall, C.E. Land, J.B. Little, J.H. Lubin, FD.L. Preston, T.J. Preston, J.S. Puskin, E. Ron, R.K. Sachs, J.M. Samet, TR.B. Setlow and M. Zaider, Cancer Risks attributable to low doses of ionizing radiation: Assessing what we really know. PNAS 100: 13761-13766 (2003).

Rosenfeld, A.B., D.L. Cutajar, M.L.F. Lerch, G.J. Takacs, J. Brady, T. Braddock, V. Perventailo, J. Bucci, J. Kersley, M. Zaider and M. Zelefsky, In vivo dosimetry and seed localization in prostate brachytherapy with permanent implants. IEEE Transactions on Nuclear Science, NS-51 (in press, 2004).

**PI Peter Zapol**

A. S. Barnard and P. Zapol A model for the phase stability of arbitrary nanoparticles as a function of size and shape. J. Chem. Phys. 121(9) 4276 (2004)

A. Barnard , P. Zapol Predicting the Energetics, Phase Stability and Morphology Evolution of Faceted and Spherical Anatase Nanocrystals, J. Phys. Chem. (submitted)

**PI Shengbai Zhang**

S. Limpijumnong, S. B. Zhang, S.-H. Wei, and C. H. Park, "Doping by large size-mismatched impurities: The microscopic origin for arsenic- or antimony-doped p-type zinc oxide", Phys. Rev. Lett. 92, 155504 (2004).

S. B. Zhang, L. Zhang, L. Xu, E. G. Wang, X. Liu, J.-F. Jia, and Q.-K. Xue, "Spin driving reconstructions on the GaAs(001):Mn surface", Phys. Rev. B 69 (Rapid Comm.), 121308 (2004).

Y. Zhao, Y.-H. Kim, M.-H. Du, and S. B. Zhang, "First-principles prediction of icosahedral quantum dots for tetravalent semiconductors", Phys. Rev. Lett. 93, 015502 (2004).

X. Luo, S. B. Zhang, and S.-H. Wei, "Theory of Mn supersaturation in Si and Ge", Phys. Rev. B 70, 033308 (2004).

D. Segev and S.-H. Wei, "Design of shallow donor levels in Diamond by isovalent-donor coupling", Phys. Rev. Lett. 91, 126406 (2003).

A. Janotti, S.-H. Wei, and S. B. Zhang, "Donor-donor Binding in Semiconductors: Engineering shallow donor levels for ZnTe", Appl. Phys. Lett. 83, 3522 (2003).

S. A. Awadalla, Alan W. Hunt, K. G. Lynn, H. Glass, C. Szeles, and S.-H. Wei, "Investigation of isoelectronic oxygen related defect in CdTe crystals using thermoelectric effect spectroscopy", Phys. Rev. B. 69, 075210 (2004).

S.-H. Wei, "Overcoming the doping bottleneck in semiconductors", Comp. Mater. Sci. 30, 337 (2004).

A. Janotti, S. B. Zhang, S.-H. Wei, and C. G. Van de Walle, "Effects of N on the electronic structures of H defects in III-V semiconductors", Optical Materials 25, 261 (2004).

P. Carrier and S.-H. Wei, "Unusual optical transitions in wurtzite AlN", J. Li, K. B. Nam, M. L. Nakami, J. Y. Lin, and H. X. Jiang, Appl. Phys. Lett. 83, 5163 (2003).

**PI Zhenyu Zhang**

Kinetic pathway for the formation of one-dimensional magnetic atom wires on stepped Cu(111) surfaces; Yina Mo, Kalman Varga, Efthimios Kaxiras and Zhenyu Zhang, submitted to Phys. Rev. Lett.

``Lagrange functions'' -- a family of powerful basis sets for real-space order-N electronic structure calculations; Kalman Varga, Zhenyu Zhang, Sokrates T. Pantelides Phys. Rev. Lett., accepted for publication.

Critical layer thickness in Stranski-Krastanow growth of Ge on Si(001); K. Varga, L.G. Wang, S. T. Pantelides, Z. Y. Zhang Surf. Sci. 562, L225 (2004).

Adatom ascending at step edges and faceting on fcc metal (110) surfaces; W. G. Zhu, F. B. de Mongeot, U. Valbusa, E.G. Wang, Z. Y. Zhang Phys. Rev. Lett. 92, 106102 (2004)

Adsorption of a carbon atom on the Ni-38 magic cluster and three low-index nickel surfaces: A comparative first-principles study; Zhang QM, Wells JC, Gong XG, Zhang ZY Phys. Rev. B 69 205413 (2004).

**PI Jianxin Zhong**

J.J. Zhang, K.W. Zhang, J.X. Zhong, Local self-organization of islands in embedded nanodot systems, Appl. Phys. Lett. 84, 1853-1855 (2004)

J.J. Zhang, K.W. Zhang, J.X. Zhong, Replication and alignment of quantum dots in multilayer heteroepitaxial growth, Surf. Sci. 551, L40-L46, (2004).

J.X. Zhong, G.M. Stocks, J.J. Zhang, K.W. Zhang, Strain engineering of nanocomposite materials, Proceedings of the 11th International Conference on Composites/Nano Engineering, edited by David Hui, p867-868 (2004).

J.X. Zhong, G.M. Stocks, Control of Doping and Electronic Transport in Nanowires, Mat. Res. Soc. Symp. Proc. Vol. 820, O4.7.1. (2004).

J.X. Zhong, J.C. Wells, Q. Niu, Z.Y. Zhang, Dependence of surface strain on island geometry in embedded quantum-dot systems, Surf. Sci. 539, L525-L530 (2003).

**PI Oleg Zikanov**

"Anisotropy of MHD turbulence at low magnetic Reynolds number," by Vorobev, Zikanov, Thess, Davidson, Knaepen

"On the transition from two-dimensional to three-dimensional MHD turbulence" by Thess, Zikanov Both papers are to appear in the proceedings of 2004 CTR Summer Research Program (Center for Turbulence Research, Stanford University and NASA Ames).

**PI Alex Zunger**

L. He, G. Bester and A. Zunger, "Strain induced interfacial hole localization and light/heavy-hole reversal in self-assembled quantum dots: compressive InAs/GaAs vs. tensile InAs/InSb", Phys. Rev. B (submitted)

L. He, G. Bester and A. Zunger, "Metal-nonmetal transition and excitonic ground state in InAs/InSb quantum dots", Phys. Rev. Lett. (submitted) .

G. Bester, J. Shumway and A. Zunger, "Theory of excitonic spectra and entanglement engineering in dot molecules", Phys. Rev. Lett. 93, 047401 (2004).

A. Zunger and G. Bester, "Theory of excitons, charged excitons, exciton fine-structure and entangled excitons in self-assembled semiconductor quantum dots", Physica E 21, 204 (2004).

G. Bester and A. Zunger, "Compositional and size-dependent spectroscopic shifts in charged self-assembled InxGa1-xAs/GaAs quantum dots", Phys. Rev. B 68, 073309 (2003).

G. Bester, S. Nair, and A. Zunger, "Pseudopotential calculation of the excitonic fine structure of million-atom self-assembled In1-xGaxAs/GaAs quantum dots",Phys. Rev. B 67, R161306 (2003).

M. Califano and A. Zunger, "Anisotropy of interband transitions in InAs quantum wires: an atomistic theory", to be publised in Phys. Rev. B

M Califano, A Zunger, and A Franceschetti, "Direct carrier multiplication due to inverse Auger scattering in CdSe quantum dots", Appl. Phys. Letts. 84, 2409 (2004).

M Califano, A Zunger, and A Franceschetti, "Efficient inverse Auger recombination at threshold in CdSe nanocrystals", Nano Letts. 4, 525 (2004).

M Califano, G Bester, and A Zunger, "Prediction of a Shape-Induced Enhancement in the Hole Relaxation in Nanocrystals", Nano Letts. 3, 1197 (2003).

M. Sanati, G. Hart and A. Zunger, "Ordering Tendencies in Octahedral MgO-ZnO Alloys", Phys. Rev. B 68, 155210 (2003).

S. Dudiy and A. Zunger, "Optical Consequences of Long Range Order in Wurtzite AlGaN Alloys", Physical Review B, Rapid Communications 68, 041302 (2003).

S.V. Dudiy and A. Zunger, "Type-I to Type-II Transition at the Interface Between Random and Ordered Domains of AlGaN", Applied Physics Letters. 84, 1874 (2004)

P. Mahadevan and A. Zunger, "Ferromagnetism in Mn-doped GaAs due to Substitutional-Interstitial Complexes, Physical Review B 68, 075202 (2003).

R. Magri and A. Zunger, "Predicting Interband Transition Energies for InAs/GaSb Superlattices using the Empirical Pseudopotential Method", Phys. Review B 68, 155329 (2003).

R. Magri and A. Zunger, "Theory of Optical Properties of III-V Superlattices: The Role of the Interface", J. Vac. Sci. Technol. B 21, 1896 (2003).

R. Magri and A. Zunger, "Theory of Optical Properties of Segregated InAs/GaSb Superlattices", IEE Proceedings Optoelectronics 140, 409 (2003).

V. Blum and A. Zunger, "Structural complexity in binary bcc ground states: The case of bcc Mo-Ta", Physical Review B, Rapid Communications . 69, 020103 (2004)

V. Blum and A. Zunger, "Mixed-Basis Cluster Expansion for Thermodynamics of bcc Alloys", to be published in Physical Review B.

P. Mahadevan and A. Zunger, "First-Principles Investigation of the Assumption Ferromagnetism of 3d Transition Metal Impurities in GaAs", Physical Review B. 69, 115211 (2004)

P. Mahadevan and A. Zunger, "Unusual Directional Dependence of Exchange Energies in GaAs: Mn, is the RKKY limit ever relevant?" Physical Review Letters (accepted).

Y.J. Zhao and A. Zunger, "Site Preference for Mn Substitution in Spintronic CuMnX2 Chalcopyrite Semiconductors", Phys. Rev. B. 69, 075208 (2004)

Y.J. Zhao and A. Zunger, "Electronic Structure and Ferromagnetism of Mn-Substituted CuAlS2, CuGaS2, CuInS2, CuGaTe2", Phys. Rev. B. 69, 104422 (2004)

Y.J. Zhao, P. Mahadevan and A. Zunger, "Comparison of predicted ferromagnetic tendencies of Mn substituting the Ga site in III-Vs and in I-III-VI2 chalcopyrite semiconductors", App. Phys. Letters, 84, 3753 (2004)

**PI Piotr Zyla**

"New Measurement of Xi-minus -> Lambda + pi-minus Decay Parameters", M. Huang et al, Phys. Rev. Lett. 93 (2004) 011802

Review of Particle Physics, S. Eidelman, K.G. Hayes, K.A. Olive et al., Phys. Lett. B592, 1 (2004)