# 2003 Publications Resulting from the Use of NERSC Resources

On their Allocation Year 2004 ERCAP Request Forms Principal Investigators reported 936 refereed publications (published or submitted) for the preceding 12 months, based on using, at least in part, NERSC resources.

## A

** PI Musa Ahmed**

W. Chen, M. Hochlaf, P. Rosmus, G. Z. He et C.-Y. Ng. "Vacuum ultraviolet pulsed field ionization-photoelectron study of OCS in the energy range of 15-19 eV". J. Chem. Phys. 116, 5612 (2002).

J. Liu, W. Chen, M. Hochlaf, X. Qian, C. Chang et C.-Y. Ng. "Unimolecular decay pathways of state selected CO2+ in the internal energy range of 5.2-6.2 eV : an experimental and theoretical study". J. Chem. Phys. 118, 149 (2003).

J. Liu, M. Hochlaf et C.-Y. Ng. "Pulsed field ionization-photoelectron bands for CS2+ in the energy range of 13.2-16.5 eV : an experimental and theoretical study". J. Chem. Phys. 118, 4487 (2003).

E. Riaplov, M. Wyss, J. P. Maier, M. Hochlaf et P. Rosmus. "Electronic and infrared absorption spectra of NCCN+". Inter. J. Mass Spectrometry 223/4, 107 (2003). (papier inviti).

**PI Mowafak Al-Jassim**

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 and M.M. Al-Jassim. "Solubility, Diffusion, and Precipitation of Oxygen Impurities in MgB2." Phys. Rev. B 67, 212503 (2003)

Y. Yan, K.M. Jones, and M.M. Al-Jassim. "Atomic structure of twin boundaries in CdTe." Proc. NCPV and Solar Program Review Meeting (Denver, March 24-26, 2003), p.26.

Y. Yan and M.M. Al-Jassim. "Carbon impurities in MgB2." J. App. Phys. 92, 7687 (2002).

Y. Yan, S.B. Zhang, and M.M. Al-Jassim. "Graphite-like reconstructions on diamond {111} surface and their implications for n-type doping." Phys. Rev. B 66, 201401 (R) (2002)

Y. Yan and M.M. Al-Jassim. "Structure, energetics and effects of stacking fault in MgB2." Phys. Rev. B 66, 052502 (2002)

**PI Robert Albers**

"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, 25701 (2003).

"Block Diagonalization and f-Electron Effects in Tight-Binding Theory." M. D. Jones, and R. C. Albers, Phys. Rev. B 66, 134105 (2002).

"First-Principles-Based Thermodynamic Description of Solid Copper Using the Tight-Binding Approach." Sven P. Rudin, M. D. Jones, C. W. Greef, and R. C. Albers, Phys. Rev. B. 65, 235114 (2002).

"Hubbard-U Calculations for Cu from First-Principle Wannier Functions." I. Schnell, G. Czycholl, and R. C. Albers, Phys. Rev. B 65, 75103 (2002).

**PI Greg Aldering**

Strolger, et al. 2002, "The Type Ia Supernova 1999aw: A Probable 1999aa-like Event in a Low-Luminosity Host Galaxy," Astronomical Journal, 124, 2905.

Aldering, et al. 2002, "Overview of the Nearby Supernova Factory," in Survey and Other Telescope Technologies and Discoveries. Edited by Tyson, J. Anthony; Wolff, Sidney. Proceedings of the SPIE, Volume 4836, p. 61.

Hamuy, et al. 2003, "Evidence for an asymptotic giant branch star in the progenitor system of a type Ia supernova," accepted to Nature.

**PI Yoram Alhassid**

"Nuclear level statistics: extending the shell model theory to higher temperatures," Y. Alhassid, G.F. Bertsch, and L. Fang, nucl-th/0303040, Phys. Rev. C, in press (2003).

"Spin projection in the shell model Monte Carlo method and the spin distribution of nuclear level densities," Y. Alhassid and S. Liu, preprint (2003).

"Random interaction matrix model and the conductance peak height statistics in quantum dots," Y. Alhassid and A. Wobst, Phys. Rev. B, Rapid Comm. 65, 041304 (2002).

"Effects of spin and exchange interaction on the Coulomb-blockade peak statistics in quantum dots," Y. Alhassid and T. Rupp, cond-mat/0212126, Phys. Rev. Lett., in press (2003).

**PI Paul Alivisatos**

L. Manna, D.J. Milliron, A. Meisel and E. Scher, "Controlled Growth of Tetrapod Branched Inorganic Nanocrystals," Nature Materials, 2003, 2(6), 382-385.

E. Scher, L. Manna and A. P. Alivisatos, "Shape control and Applications of Nanocrystals," Philosophical Transactions of the Royal Society of London, series A, 2003, 361, 241-257.

**PI David Alumbaugh**

Tompkins, M., Alumbaugh, D. L., Stanley, D., and Lu, X., 2003, "Numerical analysis of near-borehole and anisotropic effects on the response of a new multi-component induction logging tool;" Tentatively accepted for publication in Geophysics.

**PI Jonathan Arons**

Arons, J. "Magnetars in the Metagalaxy: An Origin for Ultra-High-Energy Cosmic Rays in the Nearby Universe," 2003, ApJ, 589, 871

Arons, J. "Theory of Pulsar Winds," 2003, Advances in Space Research, in press.

A. Spitkovsky, J. Arons "Time Dependence in Relativistic Collisionless Shocks: Theory of the Variable 'Wisps' in the Crab Nebula," 2003, Astrophysical Journal, in press

A. Spitkovsky, J. Arons "Simulations of pulsar wind formation," 2003, PASP, 271, 81

J. Arons "Theory of Pulsar Winds," 2003, PASP, 271, 71

**PI Igor Aronson**

Dmitri Volfson, Lev S. Tsimring, and Igor S. Aranson, "Order Parameter Description of Stationary Partially Fluidized Shear Granular Flows," Phys. Rev. Lett. v 90, 254301 (2003)

Dmitri Volfson, Lev S. Tsimring, and Igor S. Aranson, "Partially fluidized shear granular flows: Continuum theory and molecular dynamics simulations," Phys. Rev. E., July 2003, to appear

Igor S. Aranson and Lev S. Tsimring, "Model of coarsening and vortex formation in vibrated granular rods," Phys. Rev. E v 67, 021305 (2003)

C. Brito, I.S. Aranson and H. Chate, "Vortex glass and Vortex Liquid in oscillatory media," Phys. Rev. Lett. v 90, 068301 (2003)

I.S. Aranson and L.S. Tsimring, "Dynamics of the constrained polymer collapse," Europhysics Letters, v 62, 848-854 (2003)

**PI Cynthia Atherton**

Atherton, C.S., 2002: "Troposphere, Ozone Chemistry," (invited chapter), Encyclopedia of Global Environmental Change, John Wiley and Sons, Limited, London, (T. Munn, M.C. MacCracken, and J.S. Perry, eds.), pp.718-720.

Atherton, C.S., 2002: "Carbon monoxide," (invited), Encyclopedia of Global Environmental Change, John Wiley and Sons, Limited, London, (T. Munn, M.C. MacCracken, and J.S. Perry, eds.), p.261.

Penkett, S.A., P. Kasibhatla, T. Cox, C. Atherton, L. Emmons, D. Heard, J.M.C. Plane, P. S. Monks, R.G. Derwent, O. Hov, K.S. Law, A. Marenco, G.-J. Roelofs, J. Lelieveld, J. Fishman, E. Atlas, H.B. Singh, H. Schlager, A. Thompson, D.J. Jacob, 2003: Chapter 3: Atmospheric Photooxidants, in "An Assessment of Global Tropospheric Chemistry: The IGAC Integration and Synthesis Project," Springer, Berlin, p.73-124.

**PI Robert Averback**

S.G. Mayr, Y. Ashkenazy, K. Albe, R.S. Averback, "Mechanisms of radiation-induced viscous flow: Role of point defects," Phys. Rev. Letts. 2003.

R.A. Enrique, K. Nordlund, R.S. Averback, P. Bellon, "Simulations of dynamical stabilization of Ag-Cu nanocomposites by ion beam processing," J. Appl. Phys. 2003.

S.G. Mayr and R.S. Averback, "Evolution of morphology in nanocrystalline thin films during ion irradiation," Phys. Rev. B (in press).

Y. Zhong, Y. Ashkenazy, K. Albe, R. S. Averback, "Ion irradiation induced smoothening of metal surfaces," J. Appl. Phys. (in press).

Pavel Krasnochchekov, K. Albe and R.S. Averback, "Simulations of the inert gas condensation processes," (in press) Zeitschrift for Metallkunde, (invited article for H. Gleiter Festschrift).

K. Albe, K. Nordlund, R.S. Averback. "Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon," Phys. Rev. B. 6519, 5124, 2002.

K. Albe, A. Klein, "Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS_2," Phys. Rev. B 073413, 66 (2002).

K. Albe and T. E. Weirich, "Structure and stability of - and -Ti2Se. Electron diffraction versus density-functional theory calculations," Acta Cryst. A59, 18-21,(2003).

**PI Ahmet Aydemir**

W. Horton, F. Porcelli, P. Zhu, A. Aydemir, Y. Kishimoto, and T. Tajima, " Ignitor Physics assessment and confinement projections," Nucl.ear Fusion 41, 169-179, 2002.

G. T. Hoang, W. Horton, C. Bourdelle, B. Hu, X. Garbet, and M. Ottaviani, "Analysis of the critical electron temperature gradient in Tore Supra," Phys. Plasmas 10, 405-412, (2003).

W. Horton, B. Hu, J. Q. Dong and P. Zhu, "Turbulent electron thermal transport in tokamaks," New Journal of Physics, 5, 14 (2003):

W. Horton, C. Crabtree, I. Doxas, and R. S. Weigel, "Geomagnetic transport in the solar wind driven nightside magnetosphere--ionosphere system" Phys. Plasmas 9, 3712 (2002).

B. Hu, W. Horton, C. Chiu, and T. Petrosky, Coulomb scattering in a strong magnetic field , Phys. Plasmas 9, 1116 (2002).

**B**

**PI Dmitri Babikov**

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 Scott Baden**

G. Balls, S. B. Baden, and P. Colella. "SCALLOP: A Highly Scalable Parallel Poisson solver in Three Dimensions." Supercomputing 2003 Conference Proceedings.

**PI Ferdinand Baer**

Aimi Fournier, Mark A. Taylor and Joseph J. Tribbia, 2003: "The Spectral Element Atmospheric Model: High-resolution parallel computation and response to regional forcing," Monthly Weather Review, accepted pending revision, re-submitted.

Temam, R and J. Tribbia, 2003: "Open Boundary Conditions for the Primitive and Boussinesq Equations," To appear, Journal of the AtmosphericSciences.

**PI David Bailey**

David H. Bailey and Alexei M. Frolov, "Advanced Variational Approach for High-Precision Bound-State Calculations in Three-Body Systems," Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 35 (2002), pg. 1-12.

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

David H. Bailey, Jonathan M. Borwein, Richard E. Crandall and Carl Pomerance, "On the Binary Expansions of Algebraic Numbers," Journal of Number Theory Bordeaux, to appear, 2003.

Alexei M. Frolov and David H. Bailey, "Highly accurate evaluation of the few-body auxiliary functions and four-body integrals," Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 36 (2003), pg. 1857-1867

I.R. Corey, J.R. Johnson, and J.S. Vetter, "Micro Benchmarking, Performance Assertions and Sensitivity Analysis: A Technique for Developing Adaptive Grid Applications," Eleventh IEEE International Symposium High Performance Distributed Computing (HPDC), 2002.

C. Ding and Y. Zhong, "Predicting Whole-Program Locality through Reuse Distance Analysis," Proceedings of ACM SIGPLAN Conference in Programming Language Design and Implementation, San Diego, June 2003.

L. Derose, K. Ekanadham, J K. Hollingsworth, and S. Sbaraglia, "SIGMA: A Simulator to Guide Memory Analysis," SC2002, Nov. 2002.

Jack Dongarra, Allen Malony, Shirley Moore, Philip Mucci, and Sameer Shende, "Performance Instrumentation and Measurement for Terascale Systems," International Conference on Computational Science (ICCS 2003), Melbourne, Australia, Jun. 2003.

Jack Dongarra, Kevin London, Shirley Moore, Philip Mucci, Daniel Terpstra, Haihang You, and Min Zhou, "Experiences and Lessons Learned with a Portable Interface to Hardware Per-formance Counters," International Parallel and Distributed Processing Symposium (IPDPS 2003), Nice, France, Apr. 2003.

Paul D. Hovland, Uwe Naumann and Boyana Norris, "An {XML}-Based Platform for Semantic Transformation of Numerical Programs," Software Engineering and Applications (SEA 2002), Cambridge, MA, 2002, pg. 530-538.

Charng-da Lu and Daniel A. Reed, "Compact Application Signatures for Parallel and Distributed Scientific Codes," SC2002, Baltimore, MD, Nov. 2002.

J. Marathe, F. Mueller, T. Mohan, B. R. de Supinski, S.A. McKee and A. Yoo, "METRIC: Tracking Down Inefficiencies in the Memory Hierarchy Via Binary Rewriting," International Symposium on Code Generation and Optimization 2003, San Francisco, CA, March 23-26, 2003.

Michael Maxwell, Patricia Teller, Leonardo Salayandia, and Shirley Moore, "Accuracy of Performance Monitoring Hardware," Los Alamos Computer Science Institute (LACSI) Symposium, Sante Fe, NM, Oct. 2003.

Celso L. Mendes and Daniel A. Reed, "Monitoring Large Systems via Statistical Sampling," Los Alamos Computer Science (LACSI) Symposium 2002, Santa Fe, NM, Oct. 2002.

Shirley Moore, "A Comparison of Counting and Sampling Modes of Using Performance Monitoring Hardware," International Conference on Computational Science (ICCS 2003), Amsterdam, Apr. 2002.

**PI Perla Balbuena**

S-P. Huang and P. B. Balbuena, "Melting of bimetallic Cu-Ni nanoclusters," J. Phys. Chem. B, 106, 7225-7336, (2002).

S-P. Huang and P. B. Balbuena, "Platinum nanoclusters on graphite substrates: A molecular dynamics study," Mol. Phys., 100, 2165-2174, (2002).

**PI Arun Bansil**

M. Lindroos, S. Sahrakorpi and A. Bansil: "Matrix Element Effects in Angle-resolved Photoemission from Bi2212: Energy and Polarization Dependencies, Final State Spectrum, Spectral Signatures of Specific Transitions and Related Issues," Phys. Rev. B65, 054514(2002).

P. E. Mijnarends, S. Sahrakorpi, M. Lindroos and A. Bansil: "Angle-resolved Photoemission Spectra, Electronic Structure and Spin-dependent Scattering in Ni_{1-x}Fe_x Permalloys," Phys. Rev. B65, 075106(2002).

Bansil, M. Lindroos, S. Sahrakorpi, R. S. Markiewicz, G. D. Gu, J. Avila, L. Roca, A. Tejeda, and M. C. Asensio: "First Principles Simulations of Energy and Polarization Dependent Photoemission Spectra of Bi2212," J. Phys. Chem. Solids 63, 2175 (2002).

S. Sahrakorpi, M. Lindroos, and A. Bansil: "High-resolution Angle-resolved Photoemission Spectra from Ni(100): Matrix Element Effects and Spin-resolved Initial and Final State Bands," Phys. Rev. B 66, 235107(2002).

C. Kusko, R. S. Markiewicz, M. Lindroos and A. Bansil: "Fermi surface evolution and collapse of the Mott pseudogap in Nd(2-x)Ce(x)CuO(4\pm\delta)," Phys. Rev. B 66, 140513(R) (2002).

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).

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).

S. Sahrakorpi, M. Lindroos and A. Bansil: "Site selectivity properties of the ARPES matrix element in Bi_2Sr_2CaCu_2O_8," cond-mat/0304278; Phys. Rev. B (in press).

**PI Don Batchelor**

"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, and R. W. Harvey, Phys. Rev. Lett. 90, 195001-1 (2003).

"Comparing experiments with modeling for light ion helicon plasma sources" M. D. Carter, F. W. Baity, Jr., G. C. Barber, R. H. Goulding, Y. Mori, D. O. Sparks, K. F. White, E. F. Jaeger, F. R. Chang-Diaz, and J. P. Squire, Phys. Plasmas 9, 5097 (2002).

**PI Victor Batista**

J. Am. Chem. Soc. 125,7989, 2003. "Quantum Dynamics Simulations of the Interfacial Electron Transfer in Sensitized TiO2 Semiconductors," L.G.C. Rego and V.S. Batista.

J. Chem. Phys. 118, 6720, 2003. "Matching Pursuit for Simulations of Quantum Processes," Y. Wu and V.S. Batista.

J. Chem. Phys. (in press), 2003. "Erratum: Matching Pursuit for Simulations of Quantum Processes [J. Chem. Phys. 118, 6720, 2003]," Y. Wu and V.S. Batista.

CRN Proceedings and Lecture Notes, Montreal, 2003." Coherent Control: Principles and Semiclassical Implementations," V.S. Batista and P. Brumer.

Phys. Rev. Lett. 89, 143201, 2002 (Also, selected for the October 2002 issue of the Virtual Journal of Ultrafast Science). "Coherent control in the presence of intrisic decoherence: proton transfer in large molecular systems," V.S. Batista and P. Brumer.

Phys. Rev. Lett. 89, 249903, 2002. "Erratum: Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems [Phys. Rev. Lett. 89, 143201 (2002)]," Victor S. Batista and Paul Brumer.

J. Phys. Chem. B 106, 8271-8277, 2002. "Semiclassical molecular dynamics simulations of the excited state photodissociation dynamics of H2O in the A 1B1 band," Y. Wu and V.S. Batista.

**PI John Bell**

J. B. Bell, M. S. Day, A. S. Almgren, R. K. Cheng, and I. G. Shepherd, "Numerical Simulation of Premixed Turbulent Methane Combustion," Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, June 17-20, 2003.

J. B. Bell, M. S. Day, J. F. Grcar, M. J. Lijewski, M. Johnson, R. K. Cheng, and I. G. Shepherd, "Numerical Simulation of a Premixed Turbulent V-Flame," 19th International Colloquium on the Dynamics of Explosions and Reactive Systems, July 27-August 1, 2003.

J. F. Grcar, M. S. Day, and J. B. Bell, "Conditional and opposed reaction path diagrams for the analysis of fluid-chemistry interactions," LBNL Report LBNL-52164, 19th International Colloquium on the Dynamics of Explosions and Reactive Systems, July 27-August 1, 2003.

J. B. Bell, M. S. Day, J. F. Grcar, and M. J. Lijewski, "Analysis of carbon chemistry in numerical simulations of vortex flame interactions," 19th International Colloquium on the Dynamics of Explosions and Reactive Systems, July 27-August 1, 2003.

J. B. Bell, M. S. Day, and J. F. Grcar, "Numerical Simulation of Premixed Turbulent Methane Combustion," LBNL Report LBNL-49331, Proceedings of the Combustion Institute, 29:1987-1993 (2002).

J. B. Bell, M. S. Day, J. F. Grcar, W. G. Bessler, C. Shultz, P. Glarborg, and A. D. Jensen, "Detailed Modeling and Laser-Induced Fluorescence Imaging of Nitric Oxide in an NH3-seeded non-premixed methane/air flame," LBNL Report LBNL-49333, Proceedings of the Combustion Institute, 29:2195-2202 (2002).

N. Sullivan, A. D. Jensen, P. Glarborg, M. S. Day, J. F. Grcar, J. B. Bell, C. J. Pope, and R. J. Kee, "Ammonia Conversion and NOx Formation in Laminar Coflowing Nonpremixed Methane-Air Flames," LBNL Report LBNL-49347, Combustion and Flame 131(3):285-298 (2002).

**PI Roy Benedek**

"Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides: First-principles calculations and x-ray absorption spectroscopy measurements for Co in LiMnO2," R. Prasad, R. Benedek, A. J. Kropf, C. S. Johnson, A. D. Robertson, P. G. Bruce, and M. M. Thackeray, Physical Review B 68, 012101 (2003).

"Lithium reactions with intermetallic-compound electrodes," R. Benedek and M. M. Thackeray, Journal of Power Sources 110, 406-411 (2002).

"Effects of Co on the magnetism and phase stability of lithiated manganese oxides," R. Prasad, R. Benedek and M. M. Thackeray, Bull. Mater. Sci, 26, 147-150 (2003).

"Theory of Interface Properties for Carbide Precipitates in TiAl," R. Benedek, D. N. Seidman and C. Woodward, Metallurgical and Materials Transactions 34 A, (2003), in press.

"Interface Energies for Carbide Precipitates in TiAl," R. Benedek, D. N. Seidman, and C. Woodward, invited article, accepted for publication in Interface Science (2003).

"Interface Structure and Energy Calculations for Carbide Precipitates in gamma-TiAl," R. Benedek, D. N. Seidman and C. Woodward, Materials Research Society Symposium Proceedings Volume 753, BB3.5.1 (2003).

**PI Julian Borrill**

"High Resolution Observations of the CMB Power Spectrum with ACBAR," C.L.Kuo et al, to be published in Astrophysical Journal (astro-ph/0212289).

"Estimates of Cosmological Parameters Using the CMB Angular Power Spectrum of ACBAR," J.H.Goldstein et al, to be published in Astrophysical Journal (astro-ph/0212517).

"A maximum likelihood approach to the destriping technique," E.Keihanen et al, to be published in Astronomy & Astrophysics (astro-ph/0304411).

"The Spectrum of Integrated Millimeter Flux of the Magellanic Clouds and 30-Doradus from TopHat and DIRBE Data," J.E.Aguirre et al, to be published in Astrophysical Journal (astro-ph/0306425).

"Determining Foreground Contamination in CMB Observations: Diffuse Galactic Emission in the MAXIMA-I Field," A.H.Jaffe et al, to be published in Astrophysical Journal (astro-ph/0301077).

"Improved Measurement of the Angular Power Spectrum of Temperature Anisotropy in the CMB from Two New Analyses of BOOMERANG Observations," J.E.Ruhl et al, to be published in Astrophysical Journal (astro-ph/0212229).

**PI Virginia Brown**

V.R. Brown, B.F. Gibson, J.A. Carlson, R. Schiavilla, "Parity non-conservation in proton-proton elastic scattering,"to be published European Physics Journal, 2003. epja1865

J. Carlson, R. Schiavilla, V.R. Brown, B. F. Gibson, Phys. Rev. C 65,035502 (2002)

**PI Suse Broyde**

"Polymerase Beta Simulations reveal that Arg258 Rotation is a Slow Step Rather Than Large Subdomain Motions Per Se," Yang,L., Beard, W., Wilson, S. H., Broyde, S. and Schlick, T., J. Mol. Biol., 317, 651-671 (2002)..

"Evading the proofreading machinery of a replicative dna polymerase: induction of a mutation by an environmental carcinogen," Perlow, R. and Broyde, S. Journal of Molecular Biology 309, 519-536 (2001)

"Stereochemical, structural and thermodynamic origins of stability differences between stereoisomeric benzo[a]pyrene adducts to deoxyadenosine in a DNA mutational hotspot sequence," Yan, S., Shapiro, R., Geacintov, N. E. and Broyde, S., Journal of the American Chemical Society 123, 7054-7066 (2001).

"Solution structure of the 2-amino-1-methyl-6-phenylimiazo[4,5-b]pyridine C8-deoxyguanosine adduct in duplex DNA,". Brown, K., Hingerty, B. E., Guenther, E. A., Krishnan, V. V., Broyde, S., Turteltaub, K. W., and Cosman, M., Proc. Natl. Acad. Sci.98, 8507-8512 (2001).

"Cyclohexene Ring and Fjord Region Twist Inversion in Stereoisomeric DNA Adducts of Enantiomeric Benzo[c]phenanthrene Diol Epoxides," Wu, M. Patel, D. J. Geacintov, N. E. and Broyde, S. Chemical Research in Toxicology, 14, 1629-42 (2001).

"Relating repair susceptibility of carcinogen-damaged dna with structural distortion and thermodynamic stability," Min Wu, Shixiang Yan, Dinshaw J. Patel, Nicholas E. Geacintov, and Suse Broyde, Nucleic Acids Research, 30, 3422-3432 (2002).

Perlow, R. A., Kolbanovskii, A., Geacintov, N. E., Broyde, S. and Scicchitano, D A. (2002) "DNA adducts from a tumorigenic metabolite of benzo[a]pyrene block human RNA polymerase II elongation in a sequence and stereochemistry dependent manner," J. Mol. Biol. 321, 29-47 (2002).

"Accurate representation of B-DNA double helical structure with implicit solvent and counterions," Wang, L., Hingerty, B. E. Srinivasan, A. R., Olson, W. K. and Broyde, S. Biophys. J., 83, 382-406 (2002).

"Local deformations revealed by dynamics simulations of DNA polymerase beta with DNA mismatches at the primer terminus,". Yang, L., Beard, W. A., Wilson, S. H., Roux, B., Broyde, S. and Schlick, T., Journal of Molecular Biology, 321, 459-479 (2002).

"Conformational analysis of a 4-hydroxyequilenin guanine adduct using density functional theory,". Yan, S., Wu, M., Ding, S., Geacintov, N. E. and Broyde, S., Chemical Research in Toxicology 15,648-653 (2002).

"Toward understanding the mutagenicity of an environmental carcinogen: structural insights into nucleotide incorporation preferences," Perlow, R and Broyde, S. JMB 322, 291-309 (2002).

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

"Thermodynamic and structural factors in the removal of bulky DNA adducts by the nucelotide excision repair machinery," Geacintov, N. E., Broyde, S., Buterin, T., Naegli, H., Wu, M., Yan, S. and Patel, D. J., Biopolymers, 65, 202-210 (2002).

"Comparative mutagenesis of the C8-Guanine Adducts of 1-Nitropyrene and 1,6- and 1,8-Dinitropyrene in a CpG Repeat Sequence. A slipped frameshift intermediate model for dinucleotide deletions," Hilario, P., Yan, S., Hingerty, B. E., Broyde, S. and Basu, A. K. (2002) J. Biol. Chem. 277, 45068-45074.

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

"Deformations of Promoter DNA Bound to Carcinogens Help Interpret Effects on TATA-element Structure and Actiuvity,". Q. Zhang, S. Broyde and T. Schlick, In Mechanics of DNA, Special Volume in Phil. Trans. Roy. Soc. A, J. M. T. Thompson, Editor

Ding, S., Shapiro, R., Geacintov, N. E. and Broyde, S., "Conformations of Stereoisomeric Base Adducts to 4-Hydroxyequilenin," Chemical Research in Toxicology, 16, 695-707 (2003).

**PI Vasily Bulatov**

M. de Koning, W. Cai and V. V. Bulatov, "Anomalous Dislocation Multiplication in FCC Metals," Phys. Rev. Lett. (2003) 91, 0255031.

V. V. Bulatov and W. "Cai, Nodal Effects in Dislocation Mobility," Phys. Rev. Lett. (2002) 89, 115501.

M. Hiratani, H. M. Zbib, "On Dislocation Interactions and Patterning: Stochastic Discrete Dislocation Dynamics," J. Nuc. Mater. (2003), in press.

M. Hiratani, H. M. Zbib, "Stochastic Dislocation Dynamics for Dislocation-Defects Interaction," J. Eng. Mater. Tech. (2002) 124, 335.

H. M. Zbib, M. Hiratani, M. Shehade, "Multiscale Discrete Dislocation Dynamics Plasticity, "Chapter 9 of Continuum Scale Simulation of Engineering Materials, Wiley-VCH, in press.

W. Cai, V. V. Bulatov, J. Chang, J. Li, and S. Yip, "Dislocation Core Effects on Mobility, "chapter in Dislocations in Solids, F. R. N. Nabarro and J. P. Hirth, ed., Elsevier, in press.

**C**

**PI Andrew Canning**

"Evaluation of Cache-based Superscalar and Cacheless Vector Architectures for Scientific Computation," L. Oliker, J. Carter, A. Canning et al. Technical Paper accepted for Supercomputing SC03, to appear in the proceedings.

"The Quantization Condition of Quantum-well states in Cu/Co(001)," J. M. An, D. Raczkowski, L-W Wang, A. Canning et al. to appear in Phys. Rev. B.

**PI Roberto Car**

"Molecular dynamics study of the threshold displacement energy in vanadium," L. A. Zepeda-Ruiz, S. Han, D. J. Srolovitz, R. Car, and B. D. Wirth. Physical Review B Vol 67, 134114 (2003).

"Interatomic potential for vanadium suitable for radiation damage simulations," S. Han, L. A. Zepeda-Ruiz, G. J. Ackland, D. J. Srolovitz, and R. Car, Journal of Applied Physics, Vol 93, 3328 (2003).

"Strongly non-Arrhenius interstitial diffusion in vanadium," S. Han, R. Car, D. J. Srolovitz, and L. A. Zepeda-Ruiz, Fusion Materials Volume 33, pp2-6 (Semiannual Progress report for period ending December 31, 2002)

**PI Joseph Carlson**

"Superfluid Fermi Gases with Large Scattering Length," J. Carlson, S-Y. Chang, V. R. Pandharipande, and K. E. Schmidt, accepted for publication in Physical Review Letters.

"Quantum Monte Carlo Calculations of Neutron Matter," J. Carlson, J. Morales, Jr., V. R. Pandharipande, and D. G. Ravenhall, LA-UR 030948, accepted for publication in Physical Review C.

"Parity-Violating Interactions and Currents in the Deuteron," R. Schiavilla, J. Carlson, and M. Paris, LA-UR-02-7552, Phys. Rev. C 67, 032501R (2003)

"Coulomb Sum Rule for 4He," J. Carlson, J Jourdan, R. Schiavilla, and I. Sick, LA-UR-02-6338, Physics Letters B 553, 191 (2003).

"Parity-Violating Interaction Effects: The Longitudinal Asymmetry in pp Elastic Scattering," J. Carlson, R. Schiavilla, V. R. Brown, and B. F. Gibson, Phys. Rev. C 65, (2002) 035502.

"Longitudinal and Transverse Quasi-Elastic Response Functions of Light Nuclei," J. Carlson, J. Jourdan, R. Schiavilla, and I. Sick, Phys. Rev. C 65, (2002) 024002.

"Parity Non-Conservation in Proton-Proton Elastic Scattering," V. R. Brown, B. F. Gibson, J. A. Carlson, and R. Schiavilla, to be published in European Physics Journal A, LA-UR-02-7814.

"Parity-Violating Effects in Two-Nucleon Systems," R. Schiavilla and J. Carlson, to be published in Few-Body Systems Suppl, Lisbon, Oct., 2002.

"The Nuclear Matter Problem," J. Carlson, S. Cowell, V. R. Pandharipande, J. Morales, D. G. Ravenhall, V. R. Pandharipande; Progress of Theoretical Physics Supplement 146, 363 (2002)

"Monte Carlo Studies of Low-Density Neutron Matter," LA-UR-02-6064, at Electron-Nucleus Scattering VII, Elba International Physics Center, Marciana Marina, Italy, June, 2002; to be published.

**PI Yuen-Dat Chan**

"Direct evidence for neutrino flavor transformation from neutral-current interactions in the Sudbury Neutrino Observatory," SNO Collaboration, Q.R. Ahmad et al., Phys. Rev. Lett. 89 (2002) 011301

"Measurement of day and night neutrino energy spectra at SNO and constraints on neutrino mixing parameters," SNO Collaboration, Q.R. Ahmad et al., Phys. Rev. Lett. 89 (2002) 011302

"Directed and elliptic flow of charged pions and protons in Pb+Pb collisions at 40 and 158 AGeV," C. Alt, et al, NA49 Collaboration, accepted for publication in Nucl. Phys. A.

**PI Richard Chasman**

R.R. Chasman, Phys. Lett. B553(2003) 204

**PI Jacqueline Chen**

T. Echekki and J. H. Chen, "Direct Numerical Simulation of Autoignition in Nonhomogeneous Hydrogen-Air Mixtures," Combust. Flame, to appear 2003.

T. Echekki and J. H. Chen, "High-Temperature Combustion in Autoigniting Non-homogeneous Hydrogen/Air Mixtures," Proceedings of the Combustion Institute, Volume 29, 2002, pp. 2061-2068.

H. G. Im and J. H. Chen, "Preferential Diffusion Effects on the Burning Rate of Interacting Turbulent Premixed Hydrogen-Air Flames," Combust. Flame, 131:246-258 (2002).

J. H. Chen, S. D. Mason and J. M. Hewson, "The Effect of Temperature Inhomogeneity on the Low-Temperature Autoignition of Hydrogen/Air Mixtures," Proceedings of the Third U.S. Joint Section Meeting of the Combustion Institute, 2003.

**PI Liu Chen**

S. Klasky, S. Ethier, Z. Lin, K. Martins, D. McCune, R. Samtaney in Proc. SC2003, Phoenix, AZ, November 15-21, 2003.

Lin, Z., Ethier, S., Hahm, T. S. and Tang, W. M., Phys. Rev. Lett. 88, 195004 (2002).

Zonca, F, Briguglio, S, Chen, L., Dettrick, S, Fogaccia, G., Testa, O. and Vlad, G., Phys. Plasma 9, 4939 (2002).

White, R., Chen, L.and Lin, Z., Phys. Plasma 9, 1890 (2002).

Zhao, G. and Chen, L. Phys. Plasmas 9, 861 (2002).

Chen, L., Lin, Z, White, R.B. and Zonca, F., Nuclear Fusion 41, 747-753 (2001).

Lin, Z. and Chen, L. Phys. Plasmas 8, 1447 (2001).

Mok, Y., Mikic, Z. and Linker, J., Astrophys. J. 555, 440 (2001).

**PI Yang Chen**

Y. Chen and S. E. Parker, "A delta-f particle method for gyrokinetic simulations with kinetic electrons and electromagnetic perturbations," in press, Journal of Computational physics (2003).

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," to appear in Nuclear Fusion.

C. C. Kim, "Hybrid Kinetic MHD Simulations in General Geometry," Ph.D. thesis, University of Colorado at Boulder, May 2003.

S. T. Jones, S. E. Parker, "Including electron inertia without advancing electron flow," in press, Journal of Computational Physics (2003).

**PI Hai-Ping Cheng**

"Water-silica interactions in cluster," M.-H. Du, L.-L. Wang, A. Kolchin, and H.-P. Cheng, (J. Euro. Phys. in press).

"A transparent interface between classical molecular dynamics and the first principles molecular dynamics," M.-H. Du and H.-P. Cheng, IJQC, Vol. 93, 1 (2003).

"Stability of free and oxidized silver clusters," M. Schmidt, Ph. Cahuzac, C. Brechignac and H.-P. Cheng, J. Chem. Phys. (2003).

"Manipulation of Fullerene-indeuced impurity state in carbon nanopeapods," Mao-Hua Du and Hai-Ping Cheng (PRB, accepted)

"Multiscale-simulation of hydrolytical weakening in silica," M.-H. Du, A. Kolchin, and H.-P. Cheng, (J. Chem. Phys., accepted).

**PI Wai-Yim Ching**

Lizhi Ouyang, L. Randaccio, P. Rulis, E.Z. Kurmaev, A. Moewes, and W.Y. Ching,"Electronic structure and bonding in Vitamin B12 cyanocobalamin," J. Molec. Structures (Theo. Chem), 622, 221-227 (2003).

E.Z. Kurmaev, A. Moewes, L. Ouyang, L. Randaccio, P. Rulis, and W.Y. Ching, M. Bach, M. Neumann, "The electronic structure and chemical bonding of Vitamin B12," Europhysocs Letters, 62[4], 582-587 (2003).

**PI Mei-Yin Chou**

"Atomic-Layer-Resolved Quantum Oscillations in Work Function: Theory and Experiment for Ag/Fe(100)," J. J. Paggel, C. M. Wei, M. Y. Chou, D.-A. Luh, T. Miller, and T.-C. Chiang, Phys. Rev. B 66, 233403 (2002).

"Theory of Quantum Size Effects in Pb (111) Films," C. M. Wei and M. Y. Chou, Phys. Rev. B 66, 233408 (2002).

"Pseudopotential Studies of Quasiparticle Band Structure of Cubic YH3 and LaH3," J. A. Alford, M. Y. Chou, E. K. Chang, and S. G. Louie, Phys. Rev. B67, 125110 (2003).

"Alternating Layer and Island Growth of Pb on Si by Spontaneous Quantum Phase Separation," Hawoong Hong, C.-M. Wei, M. Y. Chou, Z. Wu, L. Basile, H. Chen, M. Holt, and T.-C. Chiang, Phys. Rev. Lett. 90, 076104 (2003).

"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 (in press).

**PI Daryl Chrzan**

Proceedings of MRS Spring Meeting (Invited Paper). "Structure of Dislocation Cores in GaAs," S.P.Beckman and D.C.Chrzan

**PI Bruce Cohen**

B.I. Cohen, A.M. Dimits, W.M. Nevins, Y. Chen, and S. Parker, "Kinetic Electron Closures for Electromagnetic Simulation of Drift and Shear-Alfven Waves (II)," Nov. 2001, Phys. Plasmas 9, 1915 (2002).

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,submitted to Nucl. Fusion.

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

"Observation of Coherent, Radially-Sheared Turbulence Flows in the DIII-D Tokamak," G.R. McKee, ..., X.Q.Xu and W.M.Nevins, Physics of Plasma, Vol.10,1712-1719 (2003)

"Observations of the turbulence in the scrape-off-layer of Alcator C-Mod and comparisons with simulation," J. L. Terry, S. J. Zweben, K. Hallatschek, B. LaBombard, R. J. Maqueda and X. Q. Xu, Physics of Plasma, Vol.10, pp. 1739-1747, (2003)

"Self-consistent modeling of turbulence and transport," A.I.Shestakov, R.H.Cohen, J.A.Crotinger,L.L.LoDestro, A.Tarditi, X.Q.Xu, Journal of Computational Physics, VOL. 85, (2003) 399-426

"Experimental and Theoretical Study of Quasi-coherent Fluctuations in Enhanced D Plasmas in the Alcator C-Mod Tokamak," A. Mazurenko, M. Porkolab, D. Mossessian, and J. A. Snipes, X. Q. Xu and W. M. Nevins, Physical Review Letters, Vol.89, 225004-1(2002)

"Dynamical simulations of boundary plasma turbulence in divertor geometry," X Q Xu,W.M. Nevins, R H Cohen, J R Myra and P B Snyder New Journal of Physics Vol. 4 (2002) 53.1-53.15.

"Turbulence Simulations of X-Point Effects on the L-H Transitions," X.Q.Xu, R.H.Cohen, W.M.Nevins, G.D.Porter, M.E.Rensink, T.D.Rognlien, J.R.Myra, D.A.D"Ippolito, R.Moyer, P.B.Snyder, and T.N.Carlstrom, Nucl. Fusion Vol. 42 (2002) 21-27.

"Application of Parallel Implicit Methods to Edge-Plasma Numerical Simulations," T.D.Rognlien, X.Q.Xu, and A.C.Hindmarsh, Journal of Computational Physics, Vol. 175, 249-268 (2002)

"Drift wave instability near a magnetic separatrix, "J. R. Myra, D. A.D"Ippolito, and X.Q.Xu, Physics of Plasma Vol. 9, 1637 (2002)

"Edge localized modes and the pedestal: A model based on coupled peeling-ballooning modes," P. B. Snyder, H. R. Wilson, J. R. Ferron, L. L. Lao, A. W. Leonard, T. H. Osborne, and A. D. Turnbull, D. Mossessian, M. Murakami, X. Q. Xu, Vol. 9, 2037-2043 (2002)

"Effect of the Grad_B drift direction on plasma edge properties and theL-H transition in DIII-D," T.N. Carlstrom, R.J. Groebner, G.R. McKee, R.A. Moyer, T.L. Rhodes, J.C. Rost, G.D. Porter, X. Q. Xu, and W.M. Nevins, 29th EPS Conference on Plasma Phys. and Contr. Fusion Montreux, 17-21 June 2002 ECA Vol. 26B, P-1.061 (2002)

"Size Scaling of Turbulent Transport in Magnetically Confined Plasmas," Z. Lin, S. Ethier, T. S. Hahm, and W. M. Tang, Phys. Rev. Lett. 88, 195004 (May 2002)

J. Candy and R.E. Waltz, "Anomalous Transport in the DIII-D Tokamak Matched by Supercomputer Simulation," accepted for publication in Phys. Rev. Lett. (2003).

J. Candy and R.E. Waltz, J. Comput. Phys. 186, 545 (2003).

R.E. Waltz, J. Candy, and M.N. Rosenbluth, Phys. Plasmas 9, 1938 (2002).� David W. Ross, Ronald V. Bravenec, William Dorland, Michael A. Beer, G. W. Hammett, George R. McKee, Raymond J. Fonck, Masanori Murakami, Keith H. Burrell, Gary L. Jackson, Gary M. Staebler, "Comparing Turbulence Simulation with Experiment," Phys. Plasmas 9, 177 (2002). Pedersen, Boozer, Dorland, Kremer and Schmitt, J. Phys. B, At. Mol. Opt. Phys. 36:1029:2003

C Bourdelle, W Dorland, X Garbet, G W Hammett, M Kotschenreuther, G Rewoldt, E J Synakowski, PoP, 10:2881:2003

"Improved Conservation Properties for particle-in-Cell Simulations with Kinetic Electrons," J. L. V. Lewandowski, Plasma Phys. Control. Fusion <45>, L39 (2003).

"Alfven Waves in Gyrokinetic Plasmas,: W. W. Lee and H. Q in,Phys. Plasmas (August 2003)

"Multigrid Particle-in-Cell Simulations of Plasma Turbulence," J. L. V. Lewandowski, Phys. Plasmas (August 2003)

Y. Chen and S. E. Parker, "A delta-f particle method for gyrokinetic simulations with kinetic electrons and electromagnetic perturbations," to appear in Journal of Computational physics.

R.H. Cohen, H.L. Berk, B.I. Cohen, "Theoretical investigation of field-line quality in a driven spheromak," IAEA 2002 proceedings and submitted to Nuc. Fusion.

J. F. Latkowsly, A. Kubota, M. J. Caturla, S. N. Dixit, J. A. Speth, S. A. Payne, Fused silica final optics for inertial fusion energy: radiation studies and system-level analysis, Fusion Science and Technology, Accepted for publication, October 3, 2003.

A. Kubota, M. J. Caturla, J. Stoken, B. Sadigh, S. Reyes, T. Diaz de la Rubia. J. F. Latkowski, "Threats to ICF reactor materials: computational simulations of radiation damage induced topological changes in fused silica," Nuclear Instruments and Methods B202 (2003) 88-92.

T. E. Felter, J. Hrubesh, A. Kubota, L. Davila, . J. Caturla, "Laser damage probability studies of fused silica modified by MeV ion implantation," Nuclear Instruments and Methods B 207 (2003) 72-79.

J.M. Perlado, E. Dominguez, L. Malerba, J. Marian, D. Lodi, M. Salvador, E. Alonso, M.J. Caturla, T.D. de la Rubia, "Results from systematic modeling of neutron damage in inertial fusion energy reactors," Fusion Engineering & Design, 60 (2002) 55-63.

**PI Marvin Cohen**

H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "First-Principles Calculation of the Superconducting Transition in MgB2 within the Anisotropic Eliash berg Formalism," Phys. Rev. B 66, 020513 (2002).

H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "The origin of the anomalous superconducting properties of MgB2" Nature 418, 758 (2002).

W.D. Luo, D. Roundy, M.L. Cohen, and J.W. Morris, Jr., "Ideal strength of bcc molybdenum and niobium," Phys. Rev. B 66, 094110 (2002).

W.D. Luo, S. Ismail-Beigi, M.L. Cohen, and S.G. Louie, "Quasiparticle band structure of ZnS and ZnSe," Phys. Rev. B 66, 195215 (2002).

H.J. Choi, M.L. Cohen, and S.G. Louie, "Anisotropic Eliashberg theory of MgB2: Tc, isotope effects, superconducting energy gaps, quasiparticles, and specific heat," Physica C 385, 66 (2003).

W.L. Yang, V. Brouet, X.J. Zhou, H.J. Choi, S.G. Louie, M.L. Cohen, S.A. Kellar, P.V. Bogdanov, A. Lanzara, A. Goldoni, F. Parmigiani, Z. Hussain, and Z.-X. Shen, _Band structure and Fermi surface of electron-doped C60 monolayers," Science 300, 303 (2003). F.J. Ribeiro and M.L. Cohen, _Ab-initio pseudopotential calculations of infinite monatomic chains of Au, Al, Ag, Pd, Rh, and Ru,_ Phys. Rev. B.

H. Sun, F.J. Ribeiro, J.-L. Li, D. Roundy, M.L. Cohen, and S.G. Louie, "BC3" in Chinese for Chinese Physical Society.

H. Sun, F.J. Ribeiro, J.-L. Li, D. Roundy, M.L. Cohen, and S.G. Louie, "Ab initio pseudopotential studies of structural forms and phonon modes of bulk BC3," Phys. Rev. B.

D.M. Clatterbuck, C.R. Krenn, M.L. Cohen, and J.W. Morris, "Phonon instability and the ideal strength of aluminum," Phys. Rev. Lett.

R. Kraig, D. Roundy, and M.L. Cohen, "A Study of the Mechanical and Structural Properties of Polonium," Solid State Communications.

**PI John Cooke**

A. Franceschetti and S.T. Pantelides, "Excited-State Relaxations and Franck-Condon Shift in Si quantum dots," Phys. Rev. B, in press.

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

X. Fan, R. Buczko, A.A. Puretzky, D.B. Geohegan, J.Y. Howe, S.T. Pantelides, and S.J. Pennycook, "Nucleation of Single-Walled Nanotubes," Phys. Rev. Lett. 90, 145501 (2003).

D. Agassi, S.J. Pennycook, D.K. Christen, G. Duscher, A. Franceschetti, and S.T. Pantelides, "Critical Currents at Grain Boundaries in High Temperature Superconductors," Mat. Res. Soc. Symp. Proc. Vol. 689, E8.1.1 (2002).

L.G. Wang, S.J. Pennycook, and S.T. Pantelides, "The Role of the Nanoscale in Surface Reactions: CO2 on CdSe", Phys. Rev. Lett. 89, 075506 (2002).

**PI Silvia Crivelli**

O. Kreylos, N. Max, B. Hamann, S. Crivelli, and W. Bethel (2003). "Interactive Protein Manipulation." Accepted for publication in IEEE VIS 2003 Application Track.

O. Kreylos, N. Max, and S. Crivelli (2002). "ProtoShop: Interactive Design of Protein Structure." In Proceedings of the Fifth Meeting on the Critical Assessment of Techniques for Protein Structure Prediction, CASP5. A-213.

T. Head-Gordon, S. Crivelli, O. Kreylos, E. Eskow, H. Choi, R. Byrd, and R. Schnabel (2002). "A Physical Approach for Protein Structure Prediction. In Proceedings of the Fifth Meeting on the Critical Assessment of Techniques for Protein Structure Prediction," (CASP5). A-76.

**PI Ken Crowe**

E.M.Maev, T.Case, K.M.Crowe, P.Kammel et al, "Study Of High-Pressure Hydrogen-Operated Wire Chambers Designed For A Precision Measurement Of The Singlet MuP Capture Rate," Nucl. Instr. Meth. A478, 158 (2002).

P. Kammel et al, "Muon Capture and Muon Lifetime," Proceedings of the Int. Workshop on Exotic Atoms-Future Perspectives, EXA2002, Vienna,

B.Lauss et al., "Precision Muon Physics - MuCap and MuLan," Proceedings of the CIPANP 2003 Conference, New York City, May 2003.

**PI Peter Cummings**

Rivera, J. L., McCabe, C. and Cummings, P. T., "Layering behavior and axial phase equilibria of pure water and water + carbon dioxide inside single carbon nanotubes," Nano Letters, 2 (2002) 1427-1431.

Cui, S. T., McCabe, C., Cummings, P. T. and Cochran, H. D., "Molecular dynamics study of the nano-rheology of n-dodecane confined between planar surfaces," J. Chem Phys. 118 (2003) 8941-8944.

Rivera, J. L., McCabe, C., and Cummings, P. T., "Molecular Simulations of Liquid-Liquid Interfacial Properties: Water / N-Alkane and Water + Methanol / N-Alkane Systems," Physical Review E 67 (2003) 011603/1-011603/10.

Li, H.-C., McCabe, C., Cui, S. T., Cummings, P. T., and Cochran, H. D., "Development of a Force Field for Molecular Simulation of the Phase Equilibria of Perfluoroethers," Molecular Physics, in press (2003).

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

**PI Larry Curtiss**

"Quantum Chemical Studies of Li+ Cation Binding to Polylalkyloxides," P. C. Redferen and L. A. Curtiss Journal of Power Sources 110(2), 401-405 (2002).

"Structure of water layer on ruthenium oxide (110) surface." Peter Zapol, L. A. Curtiss and H. You, in preparation, 2003.

"The C2 ad dimer on the (100) diamond surface", M. Sternberg, P. Zapol, and L. A. Curtiss Phys Rev. B, in press.

**D**

**PI Ronald Davidson**

Belova, E. V., R. C. Davidson, H. Ji, M. Yamada, "Kinetic effects on the stability properties of field-reversed configurations: I. Linear stability," Phys. Plasmas v.10, 2361 (2003).

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).

N. N. Gorelenkov, E. Fredrickson, E. V. Belova, C. Z. Cheng, D. Gates, S. Kaye, R. White, "Theory and observations of high frequency Alfven eigenmodes in low aspect ratio plasma," Nuclear Fusion, v.43, 228 (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, in press (2003).

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

"Nonlinear Perturbative Particle Simulation Studies of the Electron-Proton Two-Stream Instability in High-Intensity Proton Beams," H. Qin, E. A. Startsev and R. C. Davidson, Physical Review Special Topics on Accelerators and Beams 6, 014401 (2003).

"Delta-f Simulation Studies of the Ion-Electron Two-Stream Instability in Heavy Ion Fusion Beams," H. Qin, R. C. Davidson, E.A. Startsev and W.W. Lee, Laser and Particle Beams 21, 26 (2003).

"Overview of Theory and Modeling in the Heavy Ion Fusion Virtual National Laboratory," R.C Davidson, A. Friedman, C. M. Celata, D. R. Welch, et. al., Laser and Particle Beams 20, 377 (2002).

"Analytical and Numerical Studies of Heavy Ion Beam Transport In the Fusion Chamber," I. Kaganovich, E. A. Startsev and R. C. Davidson, Laser and Particle Beams 20, 497 (2002).

"Nonlinear Delta-f Simulation Studies of Intense Charged Particle Beams with Large Temperature Anisotropy," E. Startsev, R.C. Davidson and H. Qin, Laser and Particle Beams 20, 585 (2002).

"Nonlinear Delta-f Simulation Studies of Intense Charged Particle Beams with Large Temperature Anisotropy," E. A. Startsev, R. C. Davidson and H. Qin, Phys. Plasmas 9, 3138 (2002).

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

"Effects ofpre-neutralization on heavy-ion fusion chamber transport," D. R. Welch, D. V. Rose, W. M. Sharp, and S. S. Yu, Lasers andParticle Beams 20, 621 (2002).

**PI Eric DeWeaver**

Nigam, S., C. Chung, and E. DeWeaver, 2000: "ENSO diabatic heating in ECMWF and NCEP-NCAR reanalysis, and NCAR CCM3 simulation." Journal of Climate, vol. 13, pp. 3152-3171.

**PI David Dean**

"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)

"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)

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

**PI James Demmel**

R. Vuduc, A. Gyulassy, J. Demmel, K. Yelick. "Memory Hierarchy Optimizations and Performance Bounds for Sparse ATA*x." U.C. Berkeley Technical Report UCB/CS-03-1232, February, 2003.

R. Vuduc, A. Gyulassy, J. Demmel, K. Yelick. "Memory Hierarchy Optimizations and Performance Bounds for Sparse ATA*x." ICCS 2003: Workshop on Parallel Linear Algebra, June, 2003.

**PI Tomas Diaz de la Rubia**

"Laser damage probability studies of fused silica modified by MeV ion implantation," T. E. Felter, L. Hrubesh, A. Kubota, L. Davila, M. J. Caturla, Nuclear Instruments and Methods B 207 (2003) 72-79

"Metals far from equilibrium: from shocks to radiation damage," E.M. Bringa, B. D. Wirth, M. J. Caturla, J. Stolken, D. Kalantar, Nuclear Instruments and Methods B202 (2003) 56-63

"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. Submitted to Physical Review Letters.

"High-pressure, high-strain-rate lattice response of shocked materials," Kalantar,-D.-H., Belak,-J., Bringa,-E., Budil,-K., Caturla,-M., Colvin,-J., Kumar,-M., Lorenz,-K.-T., Rudd,-R.-E., Stolken,-J., Allen,-A.-M., Rosolankova,-K., Wark,-J.-S., Meyers,-M.-A., Schneider,-M., Physics-of-Plasmas. May 2003; 10(5): 1569-76.

"Multiple film plane diagnostic for shocked lattice measurements," Kalantar,-D.-H. Bringa,-E. Caturla,-M. Colvin,-J.Lorenz,-K.-T.Kumar,-M.Stolken,-J.Allen,-A.-M.Rosolankova,-K.Wark,-J.-S.Meyers,-M.-A.Schneider,-M.Boehly,-T.-R., Review-of-Scientific-Instruments. March 2003; 74(3): 1929-34.

"Structural modifications in fused silica due to laser-damage-induced shock compression," Kubota,-A., Caturla,-M.--J., Davila,-L., Stolken,-J., Sadigh,-B., Quong,-A., Rubenchik,-A.-M., Feit,-M.-D. Proceedings-of-the-SPIE-The-International-Society-for-Optical-Engineering.2002; 4679: 108-16.

"Dynamics of Self-Interstitial Cluster Migration in pure alpha-Fe and Fe-Cu Alloys," J. Marian, B.D. Wirth, A. Caro, B. Sadigh, G.R. Odette, J.M. Perlado, and T. Diaz de la Rubia, Physical Review B 65 (2002) 144102.

"High Resistance to Helium Embrittlement in Reduced Activation Martensitic Steels," A. Kimura, R. Kasada, K. Morishita, R. Sugano, A. Hasegawa, K. Abe, T. Yamamoto, H. Matsui, N. Yoshida, B.D. Wirth, and T. Diaz de la Rubia, Journal of Nuclear Materials 307-311 (2002) 521.

"Thermal stability of helium-vacancy clusters in iron," K. Morishita, R. Sugano, B.D. Wirth and T. Diaz de la Rubia, Nuclear Instruments and Methods B 202 (2003) 76.

"Metals Far from Equilibrium: From Shocks to Radiation Damage," E. M. Bringa, B. D. Wirth, M. J. Caturla, D. Kalantar and J. Stolken, Nucl. Instr. and Meth. Phys. Res. B 202 (2003) 56.

"Molecular dynamics study of the threshold displacement energy in vanadium," L. A. Zepeda-Ruiz, S. Han, D. J. Srolovitz, R. Car, and B. D. Wirth, PRB 67, 134114 (2003).

"On the character of self-interstitial dislocation loops in vanadium," L. A. Zepeda-Ruiz, J. Marian, and B. D. Wirth, accepterd for publication in Philosophical Magazine.

"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, submitted to J. of Nuclear Materials Feb. 2003. Accepted for publication.

**PI Chris Ding**

"MPI and OpenMP Paradiagms on Cluster of SMP Architecture: the Vacancy Tracking Algorithm for Multi-Dimensional Array Transpose," Yun He and Chris Ding. Proc. of Supercomputing 2002, Nov 2002.

"MPH: a Library for Distributed Multi-Component Environment.," Chris Ding and Yun He. Presented at 10th ECMWF Workshop on High performance Computing in Meteorology.Nov 2002.

**PI Sebastian Doniach**

P. Eastman, N. Gronbech-Jensen and S. Doniach. "Simulation of protein folding by reaction path annealing," J. Chemical Physics 114:3823-3841 (February 2001).

Review: Tama F. (2003) Protein Pept Lett. 10:119-32.

Eastman,P., Pellegrini, M., and Doniach, S. "Protein flexibility in solution and crystals," J. Chem. Phys. 110:10141-10152 (May 1999).

Hinds, D. A. & Levitt, M. (1994). Exploring conformational space with a simple lattice model for protein structure. J Mol Biol 243(4), 668-82.

Cieplak, M., Holter, N.S., Maritan, A., and Banavar, J.R.,"Amino acid classes and the protein folding problem," Journal Of Chemical Physics Volume 114, Number 3 15 January 2001

"Protein structure prediction constrained by solution X-ray scattering data and structural homology identification," Zheng W.J., Doniach S., Journal Of Molecular Biology , v. 316(#1) pp. 173-187 Feb. 8, 2002

**PI William Dorland**

J. F. Drake, M. Swisdak, C. Cattell, M. A. Shay, B. N. Rogers and A. Zeiler, "Formation of Electron Holes and Particle Energization During Magnetic Reconnection," Science, 299, 873, 2003.

F.Jenko and W. Dorland, "Prediction of significant tokamak turbulence at electron gyroradius scales," PRL, 89, 225001, 2002

"Comparing simulation of plasma turbulence with experiment. II. Gyrokinetic simulations," D. Ross and W. Dorland, PoP 9, 5031,2002

Shay, M. A., J. F. Drake, M. Swisdak, W. Dorland, and B. N. Rogers, "Inherently three dimensional magnetic reconnection: A mechanism for bursty bulk flows?," Geophys. Res. Lett., 30, 6, p. 78-1, doi:10.1029/2002GL016267, 2003.

Swisdak, M.; Rogers, B. N.; Drake, J. F.; Shay, M. A., "Diamagnetic suppression of component magnetic reconnection," J. Geophys. Res., 108, A5, 10.1029/2002JA009726.

R.G. Kleva and P.N. Guzdar, "Toroidal flow stabilization of disruptive high beat tokamaks," Phys. Plasmas 9, 2655 2002.

R.G. Kleva and P.N. Guzdar, "Stabilization of sawteeth in tokamaks with toroidal flows," Phys. Plasmas 9, 3013 2002.

**PI Philip Duffy**

P.B. Duffy, B. Govindasamy, J. Iorio, J. Milovich, K. Taylor, M. Wehner, and S. Thompson, "High Resolution Simulations of Global Climate, Part 1: Present Climate," Climate Dynamics, in press.

B. Govindasamy, and P.B. Duffy, "High Resolution Simulations of Global Climate, Part 2: Effects of Increased Greenhouse Gases," Climate Dynamic, in press.

## E

**PI J. Eberly**

R. Panfili, S. L. Haan and J. H. Eberly, Phys. Rev. Lett., 89, 113001 (2002).

S. L. Haan, P. S. Wheeler, R. Panfili and J. H. Eberly, Phys. Rev. A , 66, RC061402 (2002).

**PI Charlotte Elster**

"Numerical Implementation of Three-Body Forces into Bound State Faddeev Calculations in Three Dimensions," H. Liu, Ch. Elster, W. Glockle, Comput. Phys. Commun. 147, 170 (2002).

American Physics Society Meeting, April 2002, Albuquerque, NM; "Three Body Bound State Calculations with Two and Three Body Forces without Partial Wave Decomposition," H. Liu, Ch. Elster, W. Glockle Bull. Amer. Phys. Soc 47, 165 (2002).

"The Proton-Deuteron Break-Up Process in a Three-Dimensional Approach," I. Fachruddin, Ch. Elster, W. Gloeckle, Mod. Phys. Lett A18, 452 (2003)

**PI Eric Esarey**

D.L. Bruhwiler, D.A. Dimitrov, J.R. Cary, E. Esarey, W. Leemans and R.E. Giacone, "Particle-in-cell simulations of tunneling ionization effects in plasma-based accelerators," Invited Paper, Phys. Plasmas 10, 2022-2030 (2003).

C.B. Schroeder, W.M. Fawley, and E. Esarey, "Statistical properties of radiation power levels from a high-gain free-electron laser at and beyond saturation," Nucl. Instr. Meth. A 507, 110-114 (2003).

## F

**PI William Fawley**

W. M. Fawley, "Some Issues and Subtleties in Numerical Simulation of X-ray FEL"s"". Nucl. Instr. & Methods A, 2003 (in press).

C. B. Schroeder, W. M. Fawley, and E. Esarey, "Statistical Properties of Radiation Power Levels from a High-Gain Free-Electron Laser at and beyond Saturation," Nucl. Instr. & Methods A, 2003 (in press).

W.M. Fawley, W.A. Barletta, C.J. Bocchetta, and R. Bonifacio, "Simulation Studies of a Possible Multi-Stage XFEL at ELETTRA," Nucl. Instr. & Methods A, 2003 (in press).

**PI Andrew Felmy**

Marat Valiev, Eric. J. Bylaska, and John H. Weare (2003), "Bonding Structure of 3d Transition Metal Dimers With the Projector Augmented Plane Wave Method," Journal of Chemical Physics (in press).

James R. Rustad, Andrew R. Felmy, Kevin M. Rosso, and Eric J. Bylaska (2002) "Ab Initio Investigation of the Structures of NaOH Hydrates and their Na+ and OH- coordination Polyhedra," American Mineralogist, vol. 88, pages 436-449.

James R. Rustad, Andrew R. Felmy, and Eric J. Bylaska (2002) "Molecular Simulation of the Magnetite-Water Interfaces," Geochimica et Cosmochimica Acta, vol. 67, pages 1001-1016.

Eric J. Bylaska, David A. Dixon, Andrew R. Felmy, and Paul G. Tratnyek (2002), "One-Electron Reduction Of Substituted Chlorinated Methanes as Determined from Ab Initio Electronic Structure Theory," Journal of Physical Chemistry, A, vol.106, pages 11581-11593.

M. Valiev, E.J. Bylaska, A. Gramada, and J.H. Weare (2002), "Ab Initio Molecular Dynamics Simulations using Density-Functional Theory," pages 1684-1734 in Reviews In Modern Quantum Chemistry: A Celebration Of The Contributions Of R. G. Parr, Ed. K.D. Sen (World Scientific, Singapore).

**PI Graham Fleming**

M. Yang, A. Damjanovic, H. M. Vaswani, G. R. Fleming, "Energy Transfer in Photosystem I of Cyanobacteria Synechococcus elongatus: Model Study with Structure-Based Semi-Empirical Hamiltonian and Experimental Spectral Density," Biophysical Journal, Vol 85, p. 140-158 (2003)

H. M. Vaswani, C. P. Hsu, M. Head-Gordon, G. R. Fleming, "Quantum chemical evidence of the charge transfer state in peridinin of peridinin-chlorophyll-protein," J. Phys. Chem. B., in press.

**PI Ching-Yao Fong**

J. E. Pask, L. H. Yang, C. Y. Fong, W. E. Pickett, and S. Dag, "Six Low- Strain Zincblende Half Metals - An Ab Initio Investigation," Phys. Rev. B67, 224420 (2003).

K. E. Anderson, C. Y. Fong, and W. E. Pickett, "Quantum confinement in CdSe nanocrystallites," J. of Non-Crystalline Solids, 299-302, 1105 (2002).

**PI Stuart Freedman**

"First Results From KAMLAND: Evidence For Reactor Anti-Neutrino Disappearance," The KamLAND Collaboration (K. Eguchi at al.) Phys. Rev. Lett. 90, 021802 (2003)

**PI Arthur Freeman**

"Electronic field gradients in s-,p-,and d-metal diborides and the effect of pressure on the band structure of Tc in MgB2," N.I. Medvedeva, A.L. Ivanovskii, J.E. Medvedeva, D. L. Novikov, and A.J. Freeman, Phys. Rev. B, 65, 052501, (2002).

"Magnetic structures at the ferromagnetic NiFe and antiferromagnetic NiMn interface in exchange-biased films: Role of noncollinear magnetism and roughness," Kohji Nakamura, A. J. Freeman, Ding-sheng Wang, Lieping Zhong, and Juan Fernandez-de-Castro, Phys. Rev. B, 65, 012402 (2002).

"The role of Coulomb correlation in magnetic and transport properties of doped manganites: La0.5Sr0.5MnO3 and LaSr2Mn2O7", J.E. Medvedeva, V.I. Anisimov, O.N. Myrasov, and A.J. Freeman, J.Phys.: Cond. Matt., 14, 4533 (2002).

"Orbital ordering in paramagnetic LaMnO3 and KCuF3," J.E. Medvedeva, M.A. Korotin, V.I. Anisimov, and A.J. Freeman, Phys. Rev. B, 65, 172413 (2002).

"Large anisotropy in the optical conductivity of Yni2B2C," S.J.. Youn, B.I. Min, and A. J. Freeman, Phys. Rev. B, 66, 052512 (2002).

"Canted ferromagnetism in RuSr2GdCu208," Kohji Nakamura and A.J. Freeman, Phys. Rev. B, 66, 140405 (2002).

"Charge and orbital ordering melting in layered LaSr2Mn2O7," J.E. Medvedeva, M.A. Korotin, V.I. Anisimov, and A.J. Freeman, in final preparation (2003).

**PI Alex Friedman**

W. M. Sharp and D. P. Grote, "Acceleration Schedules for a Recirculating Heavy-Ion Accelerator," Phys. Rev. ST Accel. Beams 5, 094202 (2002).

D. R. Welch, D. V. Rose, B. V. Oliver, T. C. Genoni, R. E. Clark, C. L. Olson and S. S. Yu, "Simulations of Intense Heavy Ion Beams Propagating Through a Gaseous FusionTarget Chamber," Phys. Plasmas 9, 2344 (2002).

D. R. Welch, D. V. Rose, W. M. Sharp, C. L. Olson, and S. S. Yu, "Effects of Pre-neutralization on Heavy-Ion-Fusion Chamber Transport," Laser and Particle Beams 20, 621 (2002).

R. C. Davidson, I. D. Kaganovich, W. W. Lee, H. Qin, E. A. Startsev, S. Tzenov, J. J. Barnard, R. H. Cohen, A. Friedman, D. P. Grote, S. M. Lund, W. M. Sharp, C. M. Celeta, M. de Hoon, E. Henestroza, E. P. Lee, S. S. Yu, J. L. Vay, D. R. Welch, D. V. Rose, and C. L. Olson, "Overview of theory and modeling in the Heavy Ion Fusion Virtual National Laboratory," Lasers and Particle Beams 20, 377 (2002).

W. M. Sharp, D. A. Callahan-Miller, M. Tabak, S. S. Yu, M. S. Armel, P. F. Peterson, D. V. Rose, D. R. Welch, R. C. Davidson, I. D. Kaganovich, E. Startsev, C. L. Olson, and R. E. Olson, "Modeling of Chamber Transport for Heavy-Ion Fusion," Proc. 2002 IAEA Technical Meeting on Inertial Fusion Energy Targets and Chambers, San Diego, Ca, 17-19 June 2002.

W. M. Sharp, D. A. Callahan-Miller, M. Tabak, S. S. Yu, M. S. Armel, P. F. Peterson, D. V. Rose, D. R. Welch, R. C. Davidson, I. D. Kaganovich, E. Startsev, C. L. Olson, and R. E. Olson, "Simulation of Chamber Transport for Heavy-Ion Fusion," Proc. 2002 IAEA Fusion Energy Symposium, Lyon, France, 14-19 October 2002.

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

C. M. Celata, F. M. Bieniosek, E. Henestroza, J. W. Kwan, E. P. Lee, B. G. Logan, L. Proust, P. A. Seidl, J.-L. Vay, W. L. Waldron, S. S.Yu, J. J. Barnard, D. A. Callahan, R. H. Cohen, A. Friedman, D. P. Grote, S. M. Lund, A. Molvik, W. M. Sharp, G. A. Westenskow, R. C. Davidson, P. C. Efthimion, E. P. Gilson, L. R. Grisham, I. Kaganovich, H. Qin, E. A. Startsev, S. Bernal, Y. Cui, D. W. Feldman, T. F. Godlove, I. Haber, J. R. Harris, R. A. Kishek. H. Li, P. G. O"Shea. B. Quinn, M. P. Reiser, Z. Valfells, M. Walter, Y. Zou, D. V. Rose, and D. R. Welch, "Progress in Heavy Ion Fusion Research," Phys. Plasmas 10, 2064 (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-Miller, M. Tabak, M. S. Armel, and P. F. Peterson, "Chamber Transport of Foot Pulses for Heavy-Ion Fusion," Phys. Plasmas 10, 2457 (2003).

J. J. Barnard, L. E. Ahle, F. M. Bieniosek, C. M. Celata, R. C. Davidson, D. P. Grote, E. Henestroza, A. Friedman, J. W. Kwan, B. G. Logan, E. P. Lee, S. M. Lund, W. R. Meier, H. Qin, "Integrated Experiments for Heavy Ion Fusion," to appear in Laser and Particle Beams 21, (2003).

C. L. Olson, S. S. Yu, D. R. Welch, D. V. Rose, B. V. Oliver, W. M. Sharp, and I. Kaganovich, "Development of Chamber Transport Methods for Heavy Ion Fusion," to appear in Laser and Particle Beams 21 (2003).

**PI Inez Fung**

C. Bonfils, I. Fung (2002): "Climate signatures of photosynthesis variability," In Eos. Trans. AGU, 83(47), page F391, Fall Meet. Suppl., Abstract GC72B-0225.

**PI Miguel Furman**

Ji Qiang, Miguel A. Furman and Robert D. Ryne, "Strong-strong beam-beam simulation using a Green function approach," Nov. 1st, 2002; PRSTAB/v5/i10/e104402.

M. A. Furman and M. T. F. Pivi, "Probabilistic Model for the Simulation of Secondary Electron Emission," CBP Note-415, November 6, 2002; PRSTAB/v5/i12/e124404 (2003).

M. T. F. Pivi and M. A. Furman, "Electron Cloud Development in the Proton Storage Ring and in the Spallation Neutron Source," October 16, 2002; PRSTAB/v6/i3/e034201.

M. Blaskiewicz (BNL), M. A. Furman, M. Pivi (LBNL) and R. J. Macek (LANL), "Electron-Cloud Instabilities in the Proton Storage Ring and Spallation Neutron Source," December 11, 2002; PRSTAB/v6/i1/e014203 (2003).

## G

**PI Haiyan Gao**

C. Carasco et al, Phys. Lett. B 559, 41 (2003)

H. Gao, Int. Journal of Modern Physics E, 12, 1-40 (2003);

W. Xu et al, Phy. Rev. C 67, 012201 (R) (2003).

R.S. Hicks et al. Phys. Rev. C 67, 064004 (2003).

H. Kamada et al, Phy. Rev. C 66, 044010(2002).

**PI Steven Ghan**

Ghan, S. J., X. Bian, A. G. Hunt, and A. Coleman, 2002: "The thermodynamic influence of subgrid orography in a global climate model," Climate Dynamics, 20, 31-44, DOI: 10.1007/s00382-002-0257-5.

**PI Ahmed Ghoniem**

A. F. Ghoniem, A. Annaswamy, D. Wee, T. Yi, and S. Park. "Shear flow driven combustion instability: evidence, simulation, and modeling." Proc. Combust. Inst. 29: 53-60 (2002).

A. F. Ghoniem and I. Lakkis. "Axisymmetric vortex method for low Mach number, diffusion-controlled combustion." J. Comput. Phys. 184: 435-475 (2003).

Y. M. Marzouk, A. F. Ghoniem, and H.N. Najm. "Toward a flame embedding model for turbulent combustion simulation." AIAA Journal 41: 641-652 (2003).

Y. M. Marzouk and A. F. Ghoniem. "Vorticity generation mechanisms and correct boundary conditions for transverse jet simulation." Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, K. J. Bathe, ed., Elsevier (2003).

**PI Robert Glaeser**

C. Yang, E. Ng and P. Penczek. "Matrix-free constructions of circulant and block circulant preconditioners" To appear in Numerical Linear Algebra.

**PI James Glimm**

"All Isomorphic Distinct Cases for Multi-component Interfaces in a Block," L. Li, J. Glimm, X. L. Li, J. Comp. Appl. Math, 152,pp.263-276, 2003.

"Jet Breakup and Spray Formation in a Diesel Engine," J. Glimm, X. L. Li, W. Oh, A. Marchese, M.-N. Kim, R. Samulyakand C. Tzanos, Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, Edited by K. J. Bathe, pp. 912-914, Elsevier, 2003.

"Simulation of Fluid Mixing in Acceleration Driven Instabilities," E. George, J. Glimm, X. L. Li and Z. L. Xu, Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, Edited by K. J. Bathe, pp. 908-911, Elsevier, 2003.

"Conservative Front Tracking with Improved Accuracy," J. Glimm, X.-L. Li, Y.-J. Liu, Z. L. Xu and N. Zhao, accepted by SIAM J Sci. Comp.2003.

"Numerical methods for the determination of mixing," S. Dutta, E. George, J. Glimm, X. L. Li, A. Marchese, Z.L. Xu, Y. Zhang, J. Grove and D. Sharp, accepted by Laser and Particle Beams, 2003.

"A Comparison of Experimental, Theoretical, and Numerical Simulation Rayleigh-Taylor Mixing Rates" ,E. George, J. Glimm, X. L. Li, A. Marchese, and Z. L. Xu, Proc. National Academy of Sci., 99, pp. 2587-2592, 2002.

"Conservative Front Tracking in One Dimension," J. Glimm, X.-L. Li and Y.-J. Liu, Fluid Flow and Transport in Porous Media: Mathematical and Numerical Treatment, Contemporary Mathematics ,Amer. Math. Soc., Edited by Z. X. Chen and R. Ewing, 295, pp. 253-264, 2002.

"Rayleigh-Taylor instability for fluids with a finite density contrast," S. I. Abarzhi, J. Glimm and An-Der Lin, Phys. Fluids,15, pp. 2190-2197, 2003.

"Theoretical Methods for the Determination of Mixing," B. Cheng,J. Glimm H. Jin and D. H. Sharp, accepted by Laser and Particle Beams, 2003.

"Dynamical Evolution of the Rayleigh-Taylor and Richtmyer-Meshkov Mixing Fronts," B. Cheng, J. Glimm and D. H. Sharp,Phys. Rev. E, 66 pp. 1-7, 2002.

"A 3-D RNG Bubble Merger Model for Rayleigh-Taylor Mixing," B. Cheng, J. Glimm and D. H. Sharp, Chaos, 12, pp.267-274, 2002.

"A Fast Algorithm for Moving Interface Problems," S. Dutta, J. Glimm, J. W. Grove, D. H. Sharp and Y. Zhang, Computational Science and Its Applications - ICCSA 2003, edited by V. Kumar et al., pp. 782-790, Springer-Verlag, 2003.

**PI Chris Greene**

"Theory of dissociative recombination of D-3h triatomic ions applied to H3+" V. Kokoouline and C.H. Greene Phys. Rev. Lett. 90, 133201 (2003).

"Unified theoretical treatment of dissociative recombination of D-3h triatomic ions: application to H3+ and D3+," V. Kokoouline and C.H. Greene Phys. Rev. A 68, 012703 (2003).

"Multichannel cold collisions between metastable Sr atoms," V. Kokoouline, R. Santra, and C.H. Greene, Phys. Rev. Lett. 90, 253201 (2003).

"Atom-Molecule Laser Fed by Stimulated Three-Body Recombination," B. Borca, J.W. Dunn, V. Kokoouline, and C.H. Greene, accepted for publication in Phys. Rev. Lett. (2003).

**PI Rajan Gupta**

"Perturbative matching of staggered four-fermion operators with hypercubic fat links," Weonjong Lee and Stephen Sharpe. hep-lat/0306016

"Matching coefficients for improved staggered bilinears," Weonjong Lee and Stephen R. Sharpe. hep-lat/0208036

"Perturbative improvement of staggered fermions using fat links," Weonjong Lee Phys.Rev. D66 (2002) 114504 (hep-lat/0208032)

"One-loop matching coefficients for improved staggered bilinears," Weonjong Lee and Stephen R. Sharpe. Phys.Rev. D66 (2002) 114501 (hep-lat/0208018)

"Status of B_K from Lattice QCD," Rajan Gupta. hep-lat/0303010

**PI Maciej Gutowski**

I. Dabkowska, J. Rak, M. Gutowski, "Computational Study of Hydrogen-Bonded Complexes Between the Most Stable Tautomers of Glycine and Uracil," J. Phys. Chem. A, 106, 7423, (2002).

M. Gutowski, I. Dabkowska, J. Rak, S. Xu, J.M. Nilles, D. Radisic, K.H. Bowen, "Barrier-Free Intermolecular Proton Transfer in the Uracil-Glycine Complex Induced by Excess Electron Attachment," Eur. Phys. J. D, 20, 431, (2002).

E.D. Raczynska, M.K. Cyranski, M. Gutowski, J. Rak, J-F. Gal, P-C. Maria, K. Duczmal, "Consequences of Proton Transfer in Guanidine," J. Phys. Org. Chem., 16, 91, (2003).

M. Haranczyk, R. Bachorz, J. Rak, M. Gutowski, D. Radisic, S.T. Stokes, J.M. Nilles, K.H. Bowen, "Excess Electron Attachment Induces Barrier-Free Proton Transfer in Binary Complexes of Uracil with H2Se and H2S but not with H2O," J. Phys. Chem. B, accepted for publication.

M. Gutowski, J.E. Jaffe, C-L. Liu, M. Stoker, R.I. Hegde, R.S. Rai, P.J. Tobin, "Thermodynamic Stability of High-K Dielectric Metal Oxides ZrO2 and HfO2 in Contact with Si and SiO2," Appl. Phys. Lett., 80, 1897, (2002).

M. Gutowski, C. Hall, L. Adamowicz, J. H. Hendricks, H. L. de Clercq, S.A. Lyapustina, J. M. Nilles, S-J. Xu, K.H. Bowen, Jr., "Solvated Electrons in Very Small Clusters of Polar Molecules: (HF)3-," Phys. Rev. Lett., 88, 143001, (2002).

M. Gutowski, J.E. Jaffe, C-L. Liu, M. Stoker, R.I. Hegde, R.S. Rai, P.J. Tobin, "Thermodynamic Stability of High-K Dielectric Metal Oxides ZrO2 and HfO2 in Contact with Si and SiO2," Mat. Res. Soc. Symp. Proc. 716, B3.2.1, (2002).

M. Gutowski, J.E. Jaffe, C-L. Liu, M. Stoker, A. Korkin, "Oxides, Silicides, and Silicates of Zirconium and Hafnium; Density Functional Theory Study," Mat. Res. Soc. Symp. Proc. 716, B6.5.1, (2002).

## H

**PI Stephen Haas**

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

"Redistribution of Spectral Weight in Spin-1/2-Doped Haldane Chains," S. Wessel and S. Haas, Phys. Rev. B 65, 132402 (2002).

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

"Universal scaling at field-induced magnetic phase transitions," O. Nohadani, S. Wessel, B. Normand, and S. Haas, submitted to Phys. Rev. Lett. (2003).

**PI Salmon Habib**

Shohini Ghose, Paul M. Alsing, Ivan H. Deutsch, Tanmoy Bhattacharya, Salman Habib, and Kurt Jacobs, "Recovering Classical Dynamics from Coupled Quantum Systems through Continuous Measurement," Phys. Rev. A 67, 052102 (2003).

Tanmoy Bhattacharya, Salman Habib, and Kurt Jacobs, "Continuous Quantum Measurement and the Quantum to Classical Transition," Phys. Rev. A 67, 042103 (2003).

Salman Habib, Katrin Heitmann, Gerard Jungman, and Carmen Molina-Paris, "The Inflationary Perturbation Spectrum," Phys. Rev. Lett. 89, 281301 (2002).

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

"Redistribution of Spectral Weight in Spin-1/2-Doped Haldane Chains," S. Wessel and S. Haas, Phys. Rev. B 65, 132402 (2002).

**PI Bruce Harmon**

"First-principles studies of structures and stabilities of Pb/Si(111),"Tzu-Liang Chan, C. Z. Wang, M. Hupalo, M. C. Tringides, Z.-Y. Lu, and K. M. Ho, Phys. Rev. B 68, 045410 (2003).

"Electronic structure of stepped Si(111)-(7 x 7): Theory and experiment," M. Hupalo, C. Z. Wang, B. J. Min, K. M. Ho, and M. C. Tringides, Phys. Rev. B 67, 115333 (2003).

"Atomic models, domain wall arrangement and electronic structure of the dense Pb/Si(111)-Root3 x Root3 phase," M. Hupalo, T. L. Chan, C. Z. Wang, K. M. Ho, M. C. Tringides, Phys. Rev. B 66, 161410 (2002).

"Search for Most Stable Structure of Si8H8 Cluster," Mingsheng Tang, Wencai Lu, C. Z. Wang, and K. M. Ho, Chem. Phys. Lett. (in press)

"Structures and Fragmentations of Small Silicon Oxide Clusters by ab initio Calculations," W. C. Lu, C. Z. Wang, V. Nguyen, M. W. Schmidt, M. S. Gordon, K. M. Ho, J. Phys. Chem. (accepted)

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

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

W. Y. Leung, H. Kang, K. Constant, D. Cann, C.-H. Kim, R. Biswas, M. M. Sigalas, and K.-M. Ho, "Fabrication of photonic band gap crystals using microtransfer molded templates," J. Appl. Phys. 93, 5866 (2003). Virtual Journal of Nanoscale Science and Technology 7, issue 21, 26 May, 2003.

Z.Y. Li and K. M. Ho, "Analytical modal solution to light propagation through layer-by-layer metallic photonic crystals," Phys Rev. B 67, 165104 (2003).

M. Pralle, E.A. Johnson, I. Puscascu, A. C. Greenwald, J. T. Daly, B. Kinkade, M. McNeal, N. Moelders, T. George and D. S. Choi, I. El-Kady, R. Biswas "Tunable narrow band emitters in the infrared,: Applied Physics Letters 81, 4685 (Dec-2002).

**PI Robert Harrison**

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.

**PI Martin Head-Gordon**

"Initial steps of the photodissociation of the CO-ligated heme group," B.D. Dunietz, A. Dreuw and M. Head-Gordon, J. Phys. Chem. B 107 5623-5629 (2003)

"Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations," T.M. Halasinski, J.L. Weisman, R. Ruiterkamp, T.J. Lee, F. Salama, and M. Head-Gordon, J. Phys. Chem. A 107, 4940-4951 (2003)

"Exact solution (in a triple zeta, double polarization basis) of the Schrvdinger electronic equation for water," G.K.L. Chan and M. Head-Gordon, J. Chem. Phys. 118, 8851-8854 (2003)

"How diradicaloid is a stable diradical?," Y. Jung and M. Head-Gordon, ChemPhysChem 4 522-525 (2003).

"Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands," J.L. Weisman, T.J. Lee, F. Salama, and M. Head-Gordon, Astrophys. J. 587, 256-261 (2003).

"Characterization of the relevant excited states in the photodissociation of CO ligated hemoglobin and myoglobin," A. Dreuw, B.D. Dunietz, and M. Head-Gordon, J. Am. Chem. Soc. 124, 12070-12071 (2002).

"Parallelization of Analytical Hartree-Fock and Density Functional Theory Hessian Calculations. I. Parallelization of Coupled Perturbed Hartree-Fock Equations," P.P. Korambath, J. Kong, T.R. Furlani, and M. Head-Gordon, Mol. Phys. 100, 1755-1761 (2002).

TenWolde, P. R and D. Chandler, "Drying Induced Hydrophobic Polymer Collapse," Proceedings of the National Academy of Sciences, 99, 6539 (2002).

Antes, I., D.Chandler, H. Wang and G. Oster, "Classical dynamics study of the unbinding of ATP from F0 F1-ATPase," Biophys. J. 85, in press (2003).

Sun, S., A. Dinner, D. Chandler and G. Oster, "Elastic energy storage in b-sheets with application to F1-ATPase," Eur. Biophys. J. in press (2003)

**PI Teresa Head-Gordon**

T. Head-Gordon and J. Wooley (2001). "Computational Challenges in Structural and Functional Genomics," IBM Systems Journal: Deep Computing in the Life Sciences 40, 265-296.

S. Crivelli, Elizabeth Eskow, Brett Bader, Vincent Lamberti, Richard Byrd & Robert Schnabel, T. Head-Gordon (2002). "A physical approach to protein structure prediction," Biophys. J. 82, 36-49.

O. Kreylos, Hamann, B., Max, N., Bethel, W. & Crivelli, S. (2002). "Interactive Protein Manipulation," Tech. Report CSE-2002-28, UC Davis.

T. Head-Gordon, S. Crivelli, O. Kreylos, B. Eskow, H. Choi, R. Byrd, and R. Schnabel (2003). "A physical approach to protein structure prediction," Extended abstract for Fifth Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP5), Pacific Grove, California, Dec. 1- 5, 2002.

S. Brown & T. Head-Gordon (2003). "Cool-Walking: A New Markov Chain Monte Carlo Sampling Method," J. Comp. Chem. PAK Symposium 24, 68-76.

**PI Eric Held**

"NIMROD: A computational laboratory for studying nonlinear fusion magnetohydrodynamics," C. R. Sovinec, T. A. Gianakon, E. D. Held, S. E. Kruger and D. D. Schnack, Phys Plasmas 10, 1727 (2003).

**PI Brian Hingerty**

"Comparative Mutagenesis of the C8-Guanine Adducts of 1-Nitropyrene and 1,6- and� 1,8-Dinitropyrene in a CpG Repeat Sequence," P. Hilario, S. Yan, B. E. Hingerty, S. Broyde and A. K. Basu, J. Biol. Chem. 277, 45068-45074 (2002).

**PI Justin Hnilo**

Santer,B.D., R.Sausen, T.M.L.Wigley, J.S.Boyle, K.AchutaRao, C.Doutriaux, J.E.Hansen G.A.Meehl, E.Roeckner, R.Ruedy, G.Schmidt, and K.E.Taylor, "Behavior of tropopause height and atmospheric temperature in models, reanalyses, and observations: Decadal changes" J. Geophys. Res.,108(D1),4002, 2003.

Santer,B.D., T.M.L.Wigley, R.Sausen, K.E.Taylor, J.S.Boyle, W.Bruggemann, G.A.Meehl, and E.Roeckner,"Behavior of tropopause height and atmospheric temperature in models, reanalyses, and observations. Part II: Signal detectability," J. Geophys. Res.,2003. (in press)

Santer,B.D., M.F. Wehner, T.M.L.Wigley, R.Sausen, G.A.Meehl, K.E.Taylor, C. Ammann, J. Arblaster, W.M. Washington, J.S.Boyle, and W.Bruggemann,"Contributions of anthropogenic and natural forcing to recent tropopause height changes," Science,301,(479-483),2003.

Santer,B.D., T.M.L.Wigley, G.A.Meehl, C.Mears, M.Schabel, F.J.Wentz, C.Ammann, J.Arblaster, T.Bettge, W.M.Washington, K.E.Taylor,J.S.Boyle, W.Bruggemann, and C.Doutriaux, "Influence of satellite data uncertainties on the detection of externally forced climate change," Science, 300,(1280-1284),2003.

**PI Michael Hoversten**

"High Frequency Electromagnetic impedance imaging for Vadoze zone and ground water characterization," G. A. Newman, D. Alumbaugh, G. M. Hoversten, E. Nicholes, EMSP Final Report SAND03-xxx (In Press) 2003.

**PI Ronald Huesman**

Reutter BW, GT Gullberg, and RH Huesman. "Accuracy and precision of compartmental model parameters obtained from directly estimated dynamic SPECT time-activity curves," IEEE Trans Nucl Sci, 2003 (accepted).

Qi J, C Kuo, RH Huesman, GJ Klein, WW Moses, and BW Reutter. "Comparison of rectangular and dual-planar positron emission mammography scanners," IEEE Trans Nucl Sci, 49(5):2089-2096, 2002.

## I

## J

**PI Stephen Jardin**

R. Samtaney. "Suppression of the Richtmyer-Meshkov instability in the presence of a magnetic field," Physics of Fluids, to appear. 2003.

B. C. Stratton, J.A. Breslau, R. V. Budny, et al, "The Role of Axisymmetric Reconnection Events in JET Discharges with Extreme Shear Reversal," Plasma Phys. Control. Fusion 44 (2002) 1127.

J. A. Breslau, S. C. Jardin, W. Park, "Simulation studies of the role of reconnection in the "current hole" experiments in the Joint European Torus," Phys Plasmas 10 (5): 1665-1669 Part 2 May 2003.

W. Park, J. Breslau, J. Chen, et al, "Nonlinear Simulation Studies of Tokamaks and STs," Nuclear Fusion Vol 43 No 6 (June 2003) 483-489.

E. Fredrickson, C.Z. Cheng, D. Darrow, G. Fu, et al, "Wave Driven fast ion loss in the National Spherical Torus Experiment," Phys. Plasmas 10 (7): 2852-2862 Jul 2003.

J. A. Breslau and S. C. Jardin, "Global Extended Magnetohydrodynamic studies of fast magnetic reconnection," Phys. Plasmas 10 (5): 1291-1298 Part 1 May 2003.

J. A. Breslau and S. C. Jardin, "A parallel algorithm for global magnetic reconnection studies," Comput. Phys. Commun. 151 (1):8-24 Mar 1 2003.

**PI Julius Jelinek**

"Magnesium Clusters: Structural And Electronic Properties And The Size-Induced Nonmetal-To-Metal Transition," J. Jellinek and P. H. Acioli, J. Phys. Chem. A 106, 10919-10925 (2002); 107,1670 (2003).

"Electron Binding Energies Of Anionic Magnesium Clusters And The Nonmetal-To-Metal Transition," P. H. Acioli and J. Jellinek, Phys. Rev. Lett. 89, 213402-1 - 213402-4 (2002).

"Converting Kohn-Sham Eigenenergies Into Electron Binding Energies," J. Jellinek and P. H. Acioli, J. Chem. Phys. 118, 7783-7796 (2003).

"Theoretical Determination Of Electron Binding Energy Spectra Of Anionic Magnesium Clusters," P. H. Acioli and J. Jellinek, Eur. Phys. J. D (in press).

"Metal Clusters And Metallicity: The Paradigm Of Magnesium," J. Jellinek and P. H. Acioli, in "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 (in press).

**PI Chueng-Ryong Ji**

"Molar Mass Estimate of Dark Matter from the Dark Mass Distribution Measurements," Phys.Rev.D, in press, with Y.Mishchenko.

"Transition Form Factors between the Pseudoscalar and Vector Mesons in Light-Front Dynamics," Phys.Rev.D67,113007(2003)with B.Bakker and H.-M.Cho).

"Angular Condition, Relations between the Breit and Light-Front Frames and the Subleading Power Corrections," Phys. Rev. D67, 116002(2003), with C.Carlson.

"Continuity of Generalized Parton Distributions for the Pion Virtual Compton Scattering," Phys. Rev. D66, 053011 (2002), with H.-M.Choi and L.S.Kisslinger.

"The Vector Meson Form Factor Analysis in Light-Front Dynamics," Phys. Rev. D65, 116001 (2002), with B.Bakker and H.M.Choi.

"General Theory of Quantum Field Mixing, Phys. Rev. D65, 096015 (2002), with Y.Mishchenko.

"Light-Front Quark Model Analysis of Rare Decays," Phys. Rev. D65, 074032 (2002), with H.M.Choi and L.S.Kisslinger.

"Frame Dependence of the Angular Conditions for the Spin-One Form Factors in the Light-Front Dynamics," Phys. Rev. D65, 073002 (2002), with B.Bakker.

`**PI Donald Johnson**

Johnson, D. R., A. J. Lenzen, T. H. Zapotocny and T. K. Schaack, 2002: "Entropy, numerical uncertainties and modeling of atmospheric hydrologic processes: Part B," Journal of Climate, 15, 1777-1804.

## K

**PI Sidney Kahana**

D. Branch, P. Garnavich, T. Matheson, E. Baron, R. C. Thomas, K. Hatano, P. Challis, S. Jha, and R. P. Kirshner, "Optical SPectra of the Type Ia Supernova 1998aq," AJ, (2003), in press.

E. J. Lentz, E. Baron, D. Branch, and P. H. Hauschildt, "Detectibility of Hydrogen Mixing in Type Ia Supernova pre-Maximum Spectra," Ap. J., (2002), 580 374--379.

E. Baron, P. Nugent, D. Branch, P. H. Hauschildt, M. Turatto, and E. Cappellaro, "Determination of Primordial Metallicity and Mixing in the Type IIP Supernova 1993W," Ap. J. (2003), 586, 1199--1210.

S. K. Leggett, P. H. Hauschildt, F. Allard, T. R. Geballe, and E. Baron, "Atmospheric Analysis of the M/L-- and M/T--Dwarf Binary Systems LHS 102 and Gliese 229," MNRAS, (2002), 332, 78--90.

J. P. Aufdenberg, P. H. Hauschildt, E. Baron, T. E. Nordgren, I. D. Howarth, A. Burnley, K. D. Gordon, and J. A. Stansberry, "The Spectral Energy Distribution and Mass-loss Rate of the A-Type Supergiant Deneb," Ap. J., (2002), 570, 344--368.

R. Mitchell, E. Baron, D. Branch, P. H. Hauschildt, P. E. Nugent, P. Lundqvist, S. Blinnikov, and C. S. J. Pun, "Detailed Spectroscopic Analysis of SN 1987A: The Distance to the LMC using the SEAM Method," Ap. J., (2002), 574, 293--305.

**PI Thomas Katsouleas**

M. J. Hogan, C. E. Clayton, C. Huang, P. Muggli, S. Wang, B. E. Blue, D. Walz, K. A. Marsh, C. L. O"Connell, S. Lee, R. Iverson, F.-J. Decker, P. Raimondi, W. B. Mori, T. C. Katsouleas, C. Joshi, and R. H. Siemann, "Ultrarelativistic-Positron-Beam Transport through Meter-Scale Plasmas," Phys. Rev. Lett. 90, 205002 (2003)

B. E. Blue et al. "Plasma-Wakefield Acceleration of an Intense Positron Beam," Phys. Rev. Lett. 90, 214801 (2003)

F.S. Tsung, R.G. Hemker, C. Ren, W.B. Mori, L.O. Silva, and T. Katsouleas, "Generation of Ultra-Intense, Single-Cycle Laser Pulse using Photon Deceleration," Proc. of the Nat. Acad., Vol. 99, pp. 29-32 (2002).

S. Lee, T. Katsouleas, P. Muggli, W.B. Mori, C. Joshi, R. Hemker, E.S. Dodd, C.E. Clayton, K.A. Marsh, B. Blue, S. Wang, R. Assmann, F.J. Decker, M. Hogan, R. Iverson, and D. Walz, "Energy Doubler for a Linear� Collider," Phy. Rev. Special Topics-Accelerators & Beams, Vol. 5, No. 1 (January 2002).

E.S. Dodd, R.G. Hemker, R.G, C.-K. Huang, S. Wang, C. Ren, W.B. Mori, S. Lee, and T. Katsouleas, "Hosing and Sloshing of Short-Pulse Ge-V-Class Wakefield Drivers," Phys. Rev. Lett., Vol. 88, No. 12, pp. 125001/.1-4 (25 March 2002).

C.E. Clayton, B.E. Blue, E.S. Dodd, C. Joshi, K.A. Marsh, W.B. Mori, S. Wang, P. Catravas, S. Chattopadhyay, E. Esarey, W.P. Leemans, R. Assmann, F.J. Decker, M.J. Hogan, R. Iverson, P. Raimondi, R.H. Siemann, D. Walz, T. Katsouleas, S. Lee, and P. Muggli, "Transverse Envelope Dynamics of a 28.5-GeV Electron Beam in a Long Plasma," Phys. Rev. Lett., Vol. 88, No. 15 pp. 154801/1-4 (15 April 2002).

C. Joshi, B. Blue, C.E. Clayton, E.S. Dodd, C. Huang, K.A. Marsh, W.B. Mori, S. Wang, J.J. Hogan, C. O_Connell, R. Siemann, D. Watz, P. Muggli, T. Katsouleas, and S. Lee, "High Energy Density Plasma Science with an Ultrarelativistic Electron Beam," Physics of Plasmas, Vol. 9, No. 5, pp. 1845-1855 (May 2002).

**PI Ricky Kendall**

M.-S. Wu, S. Aluru, and R. A. Kendall, "Mixed Mode Matrix Multiplication," in Proceedings of the IEEE International Conference on Cluster Computing, Cluster 2002, Chicago, IL, September 24-26, 2002, pp. 195-203, IEEE Computer Society, Los Alamitos, CA, (2002).

Y. Alexeev, M. Schmidt, T. Windus, M. S. Gordon, and R. A. Kendall, "Performance and implementation of Distributed Data CPHF and SCF algorithms," accepted in Proceedings of the IEEE International Conference on Cluster Computing, Cluster 2002, Chicago, IL, September 24-26, 2002, pp. 135-141, IEEE Computer Society, Los Alamitos, CA, (2002).

Z. Gan, Y. Alexeev, R. A. Kendall, and Mark S. Gordon, "A Distributed Data Implementation of Parallel Full CI Program," in Proceedings of the IEEE International Conference on Cluster Computing, Cluster 2002, Chicago, IL, September 24-26, 2002, pp. 476-479, IEEE Computer Society, Los Alamitos, CA, (2002).

K. Parzyszek and R. A. Kendall, "GPSHMEM: application to kernel benchmarks," in the Proceedings of the Fourteenth IASTED International Conference on Parallel and Distributed Computing and Systems (PDCS 2002) Cambridge, MA, November 4-6, 2002, pp. 404-409. ACTA Press, Anaheim, CA. (2002).

**PI David Keyes**

X.-C. Cai and D. E. Keyes, 2002, "Nonlinearly Preconditioned Inexact Newton Algorithms," (pdf) , SIAM J. Sci. Comp. 24:183-200.

X.-C. Cai, D. E. Keyes and L. Marcinkowski, 2002, "Nonlinear Additive Schwarz Preconditioners and Applications in Computational Fluid Dynamics," (pdf) (ps) , Int. J. of Numerical Methods in Fluids, 40:1463-1470.

**PI Kwiseon Kim**

Kwiseon Kim, P. R. C. Kent, Alex Zunger, and C. B. Geller, "Atomistic description of the electronic structure of In[sub x]Ga[sub 1 - x]As alloys and InAs/GaAs superlattices," Phys. Rev. B 66, 045208 (2002).

Kwiseon Kim, Gus L. W. Hart, and Alex Zunger, "Negative band gap bowing in epitaxial InAs/GaAs alloys and predicted band offsets of the strained binaries and alloys on various substrates," Appl. Phys. Lett. 80, 3105 (2002).

Kwiseon Kim and Alex Zunger, "Spatial Correlations in GaInAsN Alloys and their Effects on Band-Gap Enhancement and Electron Localization," Phys. Rev. Lett. 86, 2609 (2001).

**PI Sung-Hou Kim**

Hou JT, Sims GE, Zhang C, et al, "A global representation of protein fold space," P. Natl. Acad. Sci. USA 100 (5):2386-2390 (2003)

Sims GE, Kim S-H., "Global Mapping of Nucleic Acid Conformational Space: Dinucleoside Monophosphate Conformations and Transition Pathways among Conformational Classes," Nuc. Acids Res. (In Press).

**PI Richard Klein**

"Recent Advances in the Collapse and Fragmentation of Turbulent Molecular Cloud Cores," Klein, R. I., Fisher, R. T., Krumholz, M. R., and McKee, C. F. 2003, RevMexAA, 15, 92.

"Realistic Initial Conditions for Star-Formation Simulations," Krumholz, M. R., Fisher, R. T., Klein, R. I., and McKee, C. F. 2003, RevMexAA, 15, 183.

"Low Mass Star Formation in Turbulent Molecular Cloud Cores," Klein, R. I., Fisher, R. T., Krumholz, M. R., and McKee, C. F. 2003, proceedings of "Turbulent Star Formation in the Interstellar Medium," June 29-July 3, 2003, in press.

**PI John Klepeis**

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

E. Draeger, J.C. Grossman, A.J. Williamson and G. Galli, "Influence of Synthesis Conditions on the Structural and Optical Properties of Passivated Silicon Nanoclusters," Phys. Rev. Lett. 90, 167402 (2003).

A.J. Williamson J.C. Grossman, R.Q. Hood, A. Puzder and Giulia Galli, "Quantum Monte Carlo calculations of Nanostructure Optical Properties: Application to Silicon Quantum Dots," Phys. Rev. Lett, 89, 196803 (2002).

A. Puzder, A.J. Williamson, J.C. Grossman and G. Galli, "Surface control of optical properties of silicon nanoclusters," J. Chem. Phys, 117, 6721 (2002).

A. J. Williamson, "Energy States in Quantum Dots," Int. Journ. of High Speed Electronics and Systems 12, 1 (2002).

**PI Kwok Ko**

A. Kabel, Y. Cai, "Parallel Simulation Algorithms for the Strong-Strong Beam-Beam Interaction" Proceedings of the ICAP 02, accepted for publication, 2003.

A. Kabel, "A Parallel Code for Lifetime Calculations in P/P- Storage Rings in the Presence of Parasitic Beam-Beam Crossings," Proceedings of the ICAP 02, accepted for publication, 2003.

A. Kabel, Y. Cai, B. Erdelyi, T. Sen, M. Xiao, "A Parallel Code for Lifetime Simulations in Hadron Storange Rings in the Presence of Parasitic Weak-Strong Beam-Beam Interactions, "Proc. PAC 2003.

A. Kabel, "Parallel Simulation Algorithms for the Three-Dimensional Strong-Strong Beam-Beam Interaction," Proc. PAC 2003.

K. Woody, J. A. Holmes, V. Danilov, and J. D. Galambos, in Proceedings of the 2001 Particle Accelerator Conference, (Chicago, 2001).

V.Danilov, J. Galambos, and J. Holmes, in Proceedings of the 2001 Particle Accelerator Conference, (Chicago, 2001).

**PI Boris Kogan**

B. Kogan, S. Lamp, and J. Weiss, "Role of Intracellular Ca2+ Dymamics in Supporting Spiral Wave Propagation," in the book: Modeling And Simulation, a Memorial Volume for Professor Walter J. Karplus. Eds. G. Bekey, B. Kogan. Chapter 14, pp 177-193.Kluwer Academic Publishers (2003)

R. Huffakker, B. Kogan, "Computer Simulation of Wave Propagation in 1D (Ring-Shaped) Cardiac Tissue Model(abstract)," The 4th University of California systemwide Bioengineering Symposium.P-53. UCSD 2003.

B. Kogan, J. Better, I. Zlochistyy, "The cardiac Cell model at normal and High pacing rates with Markovian representations of gating processes," in the book: Simulation in Biomedicine V. Eds Z, Arnez, C Brebbia, f. Solina& V. Stankovski.PP 15-24. WIT Press. (2003).

**PI Steven Krueger**

Luo, Y., S.K. Krueger, G.G. Mace, and K.-M. Xu, 2003: "Cirrus cloud properties from a cloud-resolving model simulation compared to cloud radar observations," J. Atmos. Sci., 60,510-525.

**PI John Kuriyan**

Nagar, B., Hantschel, O., Young, M. A., Scheffzek, K., Veach, D., Bornmann, W., Clarkson, B., Superti-Furga, G., and Kuriyan, ,J. (2003). "Structural basis for the autoinhibition of c-Abl tyrosine kinase," Cell 112, 737-740.

## L

**PI Andrew Lacis**

Ma, Q. and R.H. Tipping, "The frequency detuning correction and the asymmetry of line shapes: The far wings of H2O-H2O," J. Chem. Phys, 116, 4102-4115, 2002.

Ma, Q. and R.H. Tipping, "Water vapor millimeter wave foreign continuum: A Lanczos calculation in the coordinate representation." J. Chem. Phys, 117, 10581-10596, 2002.

Boissoles, J., 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. Spectrosc. Radiat. Transf., 82, 505-516, 2003.

Ma, Q. and R.H. Tipping, "A simple analytical parameterization for the water vapor millimeter wave foreign continuum." J. Quant. Spectrosc. Radiat. Transf., 82, 517-532, 2003.

**PI Uzi Landman**

"Intercalation of Trioxatrianguleneium Ion with DNA: Binding, Electron Transfer, X-Ray Crystallography, and Electronic Structure," J. Reynisson, G. B. Schuster, S. B. Howerton, L. D. Williams, R. N. Barnett, C. L. Cleveland, U. Landman, N. Harrit, J. B. Chaires, J. Am. Chem Soc. 125, 2072 (2002).

"Structural, Electronic, and Impurity-Doping Effects in Nanoscale Chemistry: Supported Gold Nanoclusters" with H. Hakkinen, S. Abbet, A. Sanchez, U. Heiz, U. Landman, Angew. Chem. Int. Ed. 42, 1297 (2003).

"Effect of Base Sequence and Hydration on the Electronic and Hole Transport Properties of Duplex DNA: Theory and Experiment," Robert N. Barnett , Charles L. Cleveland, Uzi Landman, Edna Boone, Sriram Kanvah, Gary B. Schuster. J. Phys. Chem. A 107, 3525 (2003).

"Thermal effects in the photoelectron spectra of Na_N clusters (N= 4-19)," M. Moseler and B. Huber, H. Hakkinen, U. Landman, G. Wrigge, M. Astruc Hoffmann and B. v.Issendorff, Phys. Rev. B (2003).

**PI Jean-Noel Leboeuf**

M. Opher, G. J. Morales, and J. N. Leboeuf, "Krook collisional models of the kinetic susceptibility of plasmas," Phys. Rev. E 66, 016407/1-10 (2002).

F. S. Tsung, G. J. Morales, and J. N. Leboeuf, "Dynamics of a supersonic plume moving along a magnetized plasma," Phy. Rev. Letts. 90, 055004/1-4.(2003).

M.W. Kissick, J.-N. Leboeuf, and S.E. Kruger , "On the poloidal beta evolution of fixed-q heating in tokamaks," Phys. Plasmas 10, 1060-1065 (2003).

Jill Dahlburg, James Corones, Donald Batchelor, Randall Bramley, Martin Greenwald, Stephen Jardin, Sergei Krasheninnikov, Alan Laub, Jean-Noel Leboeuf, John Lindl, William Lokke, Marshall Rosenbluth, David Ross, and Dalton Schnack, "Fusion Simulation Project: Integrated Simulation and Optimization of Magnetic Fusion Systems," Journal of Fusion Energy, Vol. 20, No. 4, December 2001 () 2003)

Y. Ishii, M. Azumi, Y. Kishimoto, and J. N. Leboeuf, "Long time scale plasma dynamics driven by the double tearing mode in reversed shear plasmas," Nuclear Fusion 43, 539-546 (2003).

John Tonge, Jean-Noel Leboeuf, Chengkun Huang, John M. Dawson, "Kinetic simulations of the stability of a plasma confined by the magnetic field of a current rod," to appear, Phys. Plasmas 10, September 2003.

P.L. Pritchett and F.V. Coroniti, "Kinetic Simulations of Reconnection and Magnetospheric Disruption," Adv. Space Res., 29, No. 7, 1053 (2002).

P.L. Pritchett and F.V. Coroniti, "Consequences of Current Interruption for Plasma Sheet Dynamics," J. Geophys. Res., 107(A9), 1254, doi:10.1029/2001JA009000 (2002).

P.L. Pritchett, "Particle-in-Cell Simulations of Plasmas," in Space Plasma Simulations, J. Buechner, C.T. Dum, and M. Scholer, Eds., pp. 1-24 (Springer-Verlag, Heidelberg, 2003).

P.L. Pritchett and F.V. Coroniti, "Three-Dimensional Collisionless Magnetic Reconnection in the Presence of a Guide Field," J. Geophys. Res., in press (2003).

**PI Wei-li Lee**

"Size Scaling of Turbulence Transport in Tokamak Plasmas," Z. Lin, T. S. Hahm, S. Ethier, W. W Lee, J. Lewandowski, G. Rewoldt, W. M. Tang, W. X. Wang, L. Chen, and P. H. Diamond, Proceedings of 19th IAEA Fusion Energy Conference, Lyon, France (2002).

"Improved Conservation Properties for particle-in-Cell Simulations with Kinetic Electrons," J. L. V. Lewandowski, Plasma Phys. Control. Fusion <45>, L39 (2003).

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

"Multigrid Particle-in-Cell Simulations of Plasma Turbulence," J. L. V. Lewandowski, Phys. Plasmas (August 2003).

"Grid-Based Parallel Data Streaming implemented for the Gyrokinetic Toroidal Code" S. Klasky, S. Ethier, Z. Lin, K. Martins, D. McCune, and R. Samtaney, Proceedings of SC2003, Phoenix, AZ, November 15-21, 2003.

"Evaluation of Cache-based Superscalar and Cachless Vector Architectures for Scientific Computations" Leonid Oliker, Jonathan Carter, John Shalf, David Skinner, Stephane Ethier, Rupak Biswas, Jahed Djomehri, and Rob Van der Wijngaart, Proceedings of SC2003, Phoenix, AZ, November 15-21, 2003.

**PI William Lester**

O. El Akramine, W. A. Lester, Jr., X. Krokidis, C. A. Taft, T. C. Guimaraes, A. C. Pavao, and R. Zhu, "Quantum Monte Carlo Study of the CO Interaction with a Model Surface for Cr(110)," Mol. Phys. 101, 277 (2003).

J. A. W. Harkless, J. H. Rodriguez, L. Mitas, and W. A. Lester, Jr., "A Quantum Monte Carlo and Density Functional Theory Study of Peroxynitrite Anion," J. Chem. Phys. 118, 4987 (2003).

O. El Akramine, A. C. Kollias, and W. A. Lester, Jr., "Quantum Monte Carlo Study of the Singlet-Triplet Transition in Ethylene," J. Chem. Phys. 119, 1483 (2003).

C. A. 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.*, in press.

A. Aspuru-Guzik and W. A. Lester, Jr., "Quantum Monte Carlo Methods for the Solution of the Schrodinger Equation for Molecular Systems," *Handbook of Numerical Analysis*, edited by Ph.G. Ciarlet and J.-L. Lions. Special Volume: *Computational Chemistry*, edited by C.L. Le, Bris, 2003, p. 485.

O. El Akramine, A. C. Kollias, and W. A. Lester, Jr., "Quantum Monte Carlo Study of the Singlet-Triplet Transition in Ethylene," J. Chem. Phys. 119, 1483 (2003).

J. A. W. Harkless, J. H. Rodriguez, L. Mitas, and W. A. Lester, Jr., "A Quantum Monte Carlo and Density Functional Theory Study of the Electronic Structure of Peroxynitrite Anion," J. Chem. Phys 118. 4987 (2003).

I. Ovcharenko, A. Aspuru-Guzik, and W. A. Lester, Jr., "Soft Pseudopotentials for Efficient Quantum Monte Carlo Calculations: From Be to Ne and Al to Ar," J. Chem. Phys. 114, 7790 (2001).

**PI Mary Ann Leung**

Mahmud, KW, Perry, H, Reinhardt, WP, J Phys B, 36 (17): L265-L272 (2003)

Mahmud, KW, Perry, H, Reinhardt, WP, Phys Rev A, under revision (2003)

**PI M. C. Lin**

"Thermal Decomposition of iso-Propanol: First-Principles Prediction of Total and Product-Branching Rate Constants," B. H. Bui, R. S. Zhu and M. C. Lin, J. Chem. Phys., 117, 11188-95 (2002).

"Kinetics and Mechanism for the OH + C6H6 Reaction: A Detailed Analysis with First Principles Calculations," I. V. Tokmakov and M. C. Lin, J. Phys. Chem., A, 106, 11309-326 (2002).

"Thermal Decomposition of Ethanol. 1. Ab Initio MO/RRKM Prediction of Rate Constant and Product Branching Ratios," J. Park, R. S. Zhu and M. C. Lin, J. Chem. Phys., 117, 3224-31 (2002).

"An Experimental and Computational Study of the Thermal Oxidation of C6H5NO by NO2," J. Park, Y. M. Choi, I. V. Dyakov and M. C. Lin, J. Phys. Chem., A., 106, 2903-08 (2002).

"Ab Initio Study of the Catalytic Effect of H2O on the Self- Reaction of HO2," R. S. Zhu and M. C. Lin, Chem. Phys. Lett., 354, 217 (2002).

**PI Keh-Fie Liu**

S.J. Dong, T. Draper, I. Horvath, F.X Lee, K.F. Liu, and J.B. Zhang, "Chiral Properties of Pseudoscalar Mesons on a Quenched 20^4 Lattice with Overlap Fermions," Phys. Rev. D65 (2002) 054507 [hep-lat/0108020].

K.F. Liu, "Finite Density Algorithm in Lattice QCD -- a Canonical Ensemble Approach," Int. J. Mod. Phys. B16 (2002) 2017-2032 [hep-lat/0202026].

I. Horvath, S.J. Dong, T. Draper, N. Isgur, F.X Lee, K.F. Liu, J. McCune, H.B. Thacker, and J.B. Zhang, "Local Chirality of Low-Lying Dirac Eigenmodes and the Instanton Liquid Model," Phys. Rev. D66 (2002) 034501 [hep-lat/0201008].

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

I. Horvath, S.J. Dong, T. Draper, F.X Lee, K.F. Liu, H.B. Thacker, J.B. Zhang, "On the Local Structure of Topological Charge Fluctuations in QCD," Phys. Rev. D67 (2003) 011501 [hep-lat/0203027].

**PI Earle Lomon**

"Effect of recent R_p ans R_n measurements on extended Gari-Kruempelmann model fits to nucleon electromagnetic form factors," Eaele L. Lomon, Phys. Rev. C 66, 045501 (3 October 2002).

**PI Steven Louie**

S.-H. Jhi, S.G. Louie, and M.L. Cohen, "Electronic Properties of Bromine-Doped Carbon Nanotubes," Solid State Communications 123, 495 (2002).

L.X. Benedict, C.D. Spataru, and S.G. Louie, "Quasiparticle Properties of a Simple Metal at High Electron Temperatures," Phys. Rev. B 66, 085116 (2002).

V. Madhavan, T. Jamneala, K. Nagaoka, W. Chen, J.L. Li, S.G. Louie, and M.F. Crommie, "Observation of Spectral Evolution During the Formation of Ni2 Kondo Molecule," Phys. Rev. B 66, 212411 (2002).

S. Ismail-Beigi and S.G. Louie, "Excited-State Forces within a First-Principles Green_s Function Formalism," Phys. Rev. Lett. 90, 076401 (2003).

J.A. Alford, M.Y. Chou, E.K. Chang, and S.G. Louie, "First-principles Studies of Quasiparticle Band Structures of Cubic YH3 and LaH3," Phys. Rev. B 67, 125110 (2003).

M.L. Tiago, J.E. Northrup, and S.G. Louie, "Ab Initio Calculation of the Electronic and Optical Properties of Solid Pentacene," Phys. Rev. B 67 115212 (2003).

X. H. Lu, M. Grobis, K.H. Khoo, S.G. Louie, and M.F. Crommie, "Spatially Mapping the Spectral Density of a Single C60 Molecule," Phys. Rev. Lett. 90, 096802 (2003).

**PI Walter Loveland**

G.L.Malli, "Prediction of the existence of radan carbonyl:RnCO." Int. J Quantum Chem,90, 611-615(2002).

G.L. Malli, "Ab initio all-electron fully relativistic Dirac-Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide." J. Chem. Phys, 116, 5476(2002).

G.L.Malli, "Dramatic relativistic effects in atomization energy and volatility of the superheavy Hassium tetroxide and OsO4," J. Chem. Phys.,117,10441-10443 (2002).

G.L. Malli, "Ab initio all-electron fully relativistic Dirac-Fock Self-consistent field calculations for UCl6." Mol. Phys., 101, 287-294 (2003)

W. Loveland, Phys.Rev.C64,034603(2001).

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

G.A.Suliotis,W.Loveland et.al,Nucl.Phys.A 705,279(2002).

W.Loveland,in Encyclopaedia of Physical science and Technology,Vol 10,597 (2002).

## M

**PI Angelo Mascarenhas**

Yong 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 (in press).

Yong Zhang, B. Fluegel, 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. (a), accepted. This is a proceeding paper based on an invited talk at ICNS-5 (the 5th international conference on nitride semiconductors) given by Yong Zhang.

**PI Manos Mavrikakis**

"Electronic Structure and Catalysis on Metal Surfaces," J. Greeley, J. K. Nxrskov, M. Mavrikakis, Annual Reviews of Physical Chemistry, 53, 319 (2002).

"DFT studies of Acetone and Propanal Hydrogenation on Pt(111)," R. Alcala, J. Greeley, M. Mavrikakis, J. A. Dumesic, The Journal of Chemical Physics 116, 8973 (2002).

"Methanol Decomposition on Cu(111): a DFT study," J. Greeley, M. Mavrikakis, Journal of Catalysis 208, 291 (2002).

"A First-Principles Study of Methanol Decomposition on Pt(111)," J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 124, 7193 (2002).

"Adsorption and dissociation of O2 on Ir(111)," Y. Xu, M. Mavrikakis, The Journal of Chemical Physics 116, 10846 (2002).

"O2 dissociation on transition metals: insights from first-principles calculations," Y. Xu, M. Mavrikakis, Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry 47, 223 (2002).

"Atomic and Molecular Adsorption on Rh(111)," M. Mavrikakis, J. Greeley, J. Rempel, L. B. Hansen, J. K. Nxrskov, The Journal of Chemical Physics 117, 6737 (2002).

"CO Vibrational Frequencies on Methanol Synthesis Catalysts: a DFT study," J. Greeley, A. Gokhale, J. Kreuser, H. Topsoe, N-Y. Topsoe, J. A. Dumesic, M. Mavrikakis, Journal of Catalysis 213, 63 (2003).

"DFT studies for Cleavage of C-C and C-O Bonds in Surface Species Derived from Ethanol on Pt(111)," R. Alcala, M. Mavrikakis, J. A. Dumesic, Journal of Catalysis 218, 178 (2003).

"The adsorption and dissociation of O2 molecular precursors on Cu: The effect of Steps," Y. Xu, M. Mavrikakis, Surface Science 538, 219 (2003).

"Atomic Scale Evidence for an Enhanced Catalytic Reactivity of Stretched Surfaces," J. Wintterlin, T. Zambelli, J. Trost, J. Greeley, M. Mavrikakis, Angewandte Chemie, International Edition (frontispiece) 42, 2849 (2003).

**PI C. William McCurdy**

T.N. Rescigno, M. Baertschy, and C.W. McCurdy, "Resolution of phase ambiguities in electron-impact ionization amplitudes," Phys. Rev. A 68, xxxx (2003).

C. W. McCurdy, W. A. Isaacs, H.-D. Meyer and T. N. Rescigno, "Resonant Vibrational Excitation of CO2 by Electron Impact: Nuclear Dynamics on the Coupled Components of the 2Pi-u Resonance," Phys. Rev. A 67 042708 (2003).

W. Vanroose, C. W. McCurdy and T. N. Rescigno, "Interpretation of Low-Energy Electron-CO2 Scattering," Phys. Rev. A 66, 032720 (2002).

**PI William McMahon**

"Strain-driven mesoscopic reconstruction of the As/Ge(111) surface"; W.E. McMahon, Iskander G. Batyrev, J.M. Olson, and S.B. Zhang; Phys. Rev. Lett. 89, p076103 (2002).

"Growth model for atomic ordering: The case for quadruple-period ordering in GaAsSb alloys," I. G. Batyrev, A. Norman, S. B. Zhang and S.-H. Wei, Phys. Rev. Lett. 90, p026102 (2003).

"Breakdown of the bandgap-common-anion rule: The origin of the small band gap of InN," S.-H. Wei, X. Nie, I. G. Batyrev, and S. B. Zhang, Phys. Rev. B 67, p16520 (2003).

**PI Anthony Mezzacappa**

"Stability of Standing Accretion Shocks, with an Eye Toward Core-Collapse Supernovae," J. M. Blondin, A. Mezzacappa, & C. DeMarino, Astrophysical Journal, 584, 971 (2003).

"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. Liebendoerfer, H.-Th. Janka & M. Rampp, Physical Review Letters, 90, 241102 (2003).

**PI Bogdan Mihaila**

"Dynamics of broken symmetry λ φ field theory," Fred Cooper, John Dawson, and Bogdan Mihaila, Physical Review D 67, 51901R (2003); hep-ph/0207346.

"Quantum dynamics of phase transitions in broken symmetry λ φ field theory," Fred Cooper, John Dawson, and Bogdan Mihaila, Physical Review D 67, 56003 (2003); hep-ph/0209051.

"Real-time dynamics of the O(N) model in 1+1 dimensions," Bogdan Mihaila, Physical Review D (in press) ; hep-ph/0303157; LA-UR-03-1817.

**PI David Mikkelsen**

Invited paper at the European Physical Society fusion meeting in Saint Petersburg, RU, July 5-8, 2003; see the conference proceedings: http://eps2003.ioffe.ru/public/pdfs/O-3.4A-pre.pdf.

R. Budny, et al., "Microturbulence, heat, and particle fluxes in JET and DIII-D ITB plasmas with highly reversed magnetic shear," accepted by Plasma Physics and Controlled Fusion.

C Bourdelle, W Dorland, X Garbet, G W Hammett, M Kotschenreuther, G Rewoldt, E J Synakowski, "Stabilizing impact of high gradient of beta on microturbulence," Phys. Plasmas, 10 (2003) 2881.

**PI William Miller**

"Quantum Instanton approximation for thermal rate constants of chemical reactions" William.H.Miller, Yi Zhao, Michele Ceotto and Sandy Yang, Journal of Chemical Physics, vol.119, 1329 (2003).

"Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels," Alexey L. Kaledin and William H. Miller, Journal of Chemical Physics, vol.118, 7174 (2003).

"Semiclassical calculation of thermal rate constants in full Cartesian space: The benchmark reaction D + H2 -> DH + H," Takeshi Yamamoto and William H. Miller, Journal of Chemical Physics, vol.118, 2135(2003).

**PI Joel Moore**

J. E. Moore, "Conservation laws in the quantum Hall Liouvillian theory and its generalizations," Nucl. Phys. B vol. 661, 514--532 (2003).

**PI Warren Mori**

G.Rumolo, A. Z. Ghalam, T. Katsouleas, C. K. Huang, V. K. Decyk, C. Ren, W. B. Mori, F. Zimmermann, F. Ruggiero1, " Electron cloud effects on beam evolution in a circular accelerator," accepted for publication. Phys. Rev. ST-AB.

C. O"Connell, F-J. Decker, M. J. Hogan, Iverson, P. Raimondi, R. H. Siemann, D. Walz, B.Blue, C. E. Clayton, c. Joshi, K. A. Marsh,W. B. Mori, S. Wang, T. Katsouleas, S. Lee, and P. Muggli, "Dynamic focusing of an electron beam through a long plasma," Phys. Rev. Special Topics-Accelerators and Beams, Vol. 5, 121301 (2002).

M. Hogan, C. E. Clayton, C. Huang, et al., "Ultra-Relativistic Positron-Beam Transport through Meter-Scale Plasmas," Physical Review Letters, Vol. 90, 205002 (2003).

B. E. Blue, C. E. Clayton, C. L. O"Connell, et al., "Plasma Wakefield Acceleration of an Intense Positron Beam," Physical Review Letters Vol. 90, 214801 (2003).

## N

**PI Farokh Najmabadi**

"Magnetic topology of a candidate NCSX plasma boundary configuration." A.E. Koniges, A. Grossman, M. Fenstermacher, J. Kisslinger, P. Mioduszewski, T. Rognlien, E. Strumberger and M. Umansky, Nucl. Fusion 43 No 2 (February 2003) 107-118.

"Plasma boundary considerations for the national compact stellarator experiment," P. Mioduszewski, A. Grossman, M. Fenstermacher, A. Koniges, L. Owen, T. Rognlien and M. Umansky, Journal of Nuclear Materials, Volumes 313-316, March 2003, Pages 1304-1308.

**PI Rick Nebel**

P.Ricci, G. Lapenta, J.U. Brackbill, "GEM Challenge: Implicit Kinetic Simulations with the Physical Mass Ratio,"Geophysical Research Letters, Vol 29, 10.1029/2002GL015314, 2002.

G. Lapenta, J.U. Brackbill, W.S. Daughton, "The Unexpected Role of the Lower Hybrid Drift Instability in Magnetic Reconnection in Three Dimensions," Physics of Plasmas, Vol 10, 1577--1587, 2003.

P.Ricci, G. Lapenta, J.U. Brackbill, "Electron acceleration and heating in collisionless magnetic reconnection," Physics of Plasmas, September 2003.

**PI Brian Nelson**

V.A. Izzo and T.R. Jarboe, "A numerical assessment of the Lundquist number requirement for relaxation current drive," Physics of Plasmas, vol. 10, no. 7 (2003).

**PI Harvey Newman**

V.A. Litvin, H. Newman, S. Schevchenko "Prototype of GRID infrastructure gamma study with full QCD background Simulation and reconstruction for CMS at LHC," ACAT2002, Moscow, Russia, NIM A, Vol. 502,Issues 2-3, p 453-455, April 2003.

**PI Esmond Ng**

P. R. Amestoy, I. S. Duff, J.-Y. L"Excellent, and X. S. Li, "Impact of the implementation of MPI Point-to-Point communications on the performance of two general sparse solvers," Parallel Computing 29(7), pp. 833-847 (2003).

P. R. Amestoy, I. S. Duff, S. Pralet, and C. Voemel, "Adapting a parallel sparse direct solver to architectures with clusters of SMPs," to appear in Parallel Computing (2003).

P. R. Amestoy and C. Puglisi, "An unsymmetrized multifrontal LU factorization," SIAM Journal on Matrix Analysis and Applications, Vol 24, pp. 553-569 (2002).

A. Guermouche, J.-Y. L"Excellent, and G.Utard, "Impact of reordering on the memory of a multifrontal solver," to appear in Parallel Computing (2003).

Padma Raghavan, Keita eranishi, and Esmond G. Ng, "Towards Scalable Preconditioning Using Incomplete Factorization," to appear in Numerical Linear Algebra and Applications (2003).

Keita Teranishi, Padma Raghavan, and Esmond G. Ng, "Reducing Communication Costs for Parallel Sparse Triangular Solution," Proceedings of the SC2002 Conference, IEEE. (2002).

**PI Jerry Nolen**

"Preliminary Assessment of the Ground-Water Shielding for RIA," Itacil C. Gomes and Jerry Nolen, AccApp"03, San Diego, June 1-5, 2003.

"Preliminary Assessment of the Radioactive Inventory for RIA Target Areas," Itacil C. Gomes and Jerry Nolen, ANS Winter Meeting, Washington, November 2002.

**PI Mark Novotny**

G. Korniss, M.A. Novotny, H. Guclu, Z. Toroczkai, and P.A. Rikvold, "Suppressing Roughness of Virtual Times in Parallel Discrete-Event Simulations," Science, v. 299, p.677 (2003).

A. Kolakowska, M.A. Novotny, and P.A. Rikvold, "Update Statistics in Conservative Parallel Discrete Event Simululations of Asynchronous Systems," submitted to Physical Review E, arXiv:cond-mat/0306222

G. Korniss, P.A. Rikvold, and M.A. Novotny, "Absence of First-order Transition and Tri-critical Point in the Dynamic Phase Transition of a Spatially Extended Bistable System in an Oscillating Field," Phys. Rev. E, vol. 66, p. 056127 (2002).

P.A. Rikvold, G. Brown, and S.J. Mitchell, "Statistical Mechanics of Lattice Models of Electrochemical Interfaces," in "Encyclopedia of Surface Science and Colloid Science," ed. A. Hubbard (Marcel Dekker, New York, 2002), invited article.

A. Kolakowska, M.A. Novotny, and G. Korniss, "Algorithmic Scalability in Globally Constrained Conservative Parallel Discrete Event Simulations of Asynchronous Systems," Phys. Rev. E, vol. 67, p. 046703 (2003).

**PI Arthur Nozik**

Ellingson, R. J.; Blackburn, J. L.; Nedeljkovic, J.; Rumbles, G.; Jones, M.; Fu, H.; Nozik, A. J. (2003). "Theoretical and Experimental Investigation of Electronic Structure and Relaxation of Colloidal Nanocrystalline Indium Phosphide Quantum Dots." Physical Review. B, Condensed Matter and Materials Physics. Article No. 075308. Vol. 67(7), 2003; 8 pp.

Nozik, A. J. (2002). "Quantum Dot Solar Cells," Physica E. Vol. 14(1-2), April 2002; pp. 115-120;

**PI Peter Nugent**

"K-Corrections and Extinction Corrections for Type Ia Supernovae,": Nugent, Peter; Kim, Alex; Perlmutter, Saul, The Publications of the Astronomical Society of the Pacific, Volume 114, Issue 798, pp. 803-819.

"Cosmological parameters from lensed supernovae," Goobar, A.; Mvrtsell, E.; Amanullah, R.; Nugent, P, Astronomy and Astrophysics, v.393, p.25-32 (2002)

"Detailed Spectroscopic Analysis of SN 1987A: The Distance to the Large Magellanic Cloud Using the Spectral-fitting Expanding Atmosphere Method," Mitchell, Robert C.; Baron, E.; Branch, David; Hauschildt, Peter H.; Nugent, Peter E.; Lundqvist, Peter; Blinnikov, Sergei; Pun, Chun S. J., The Astrophysical Journal, Volume 574, Issue 1, pp. 293-305.

"Detectability of Hydrogen Mixing in Type Ia Supernova Premaximum Spectra," Lentz, Eric J.; Baron, E.; Hauschildt, Peter H.; Branch, David, The Astrophysical Journal, Volume 580, Issue 1, pp. 374-379.

"Detectability of Mixed Unburnt C+O in Type Ia Supernova Spectra,": Baron, E.; Lentz, Eric J.; Hauschildt, Peter H., The Astrophysical Journal, Volume 588, Issue 1, pp. L29-L32.

"Determination of Primordial Metallicity and Mixing in the Type II-P Supernova 1993W," Baron, E.; Nugent, Peter E.; Branch, David; Hauschildt, Peter H.; Turatto, M.; Cappellaro, E., The Astrophysical Journal, Volume 586, Issue 2, pp. 1199-1210.

"The Early Ultraviolet Evolution of the ONeMg Nova V382 Velorum 1999," Shore, Steven N.; Schwarz, Greg; Bond, Howard E.; Downes, Ronald A.; Starrfield, Sumner; Evans, A.; Gehrz, Robert D.; Hauschildt, Peter H.; Krautter, Joachim; Woodward, Charles E., The Astronomical Journal, Volume 125, Issue 3, pp. 1507-1518.

"The Extraordinary X-ray Light Curve of the Classical Nova V1494 Aquilae (1999 No. 2) in Outburst: The Discovery of Pulsations and a Burst," Drake, Jeremy J.; Wagner, R. Mark; Starrfield, Sumner; Butt, Yousaf; Krautter, Joachim; Bond, H. E.; Della Valle, M.; Gehrz, R. D.; Woodward, Charles E.; Evans, A.; Orio, M.; Hauschildt, P.; Hernanz, M.; Mukai, K.; Truran, J. W., The Astrophysical Journal, Volume 584, Issue 1, pp. 448-452.

## 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).

"HFB calculations near the drip lines," E. Teran, V.E. Oberacker, and A.S. Umar, Heavy-Ion Physics Vol. 16/1-4 (2002) pp. 437-446.

"HFB calculations with high-energy continuum coupling: nuclear structure at neutron dripline," A.S. Umar, V.E. Oberacker, and E. Teran, Proceedings of the Third International Conference on Fission and Properties of Neutron-Rich Nuclei, Sanibel Island, Florida, November 3-9, 2002.

**PI Doug Olson**

"Narrowing of the Balance Function with Centrality in Au+Au Collisions at sqrt(snn) = 130 GeV," J. Adams et al. Phys. Rev. Lett. 90, 172301 (2003).

"Disappearance of back-to-back high pT hadron correlations in central Au + Au collisions at sqrt(snn) = 200 GeV," C. Adler et al. Phys. Rev. Lett. 90, 082302 (2003).

"Centrality Dependence of High pT Hadron Suppression in Au + Au Collisions at sqrt(snn) = 130 GeV," C. Adler et al. Phys. Rev. Lett. 89, 202301 (2002).

"Azimuthal Anisotropy and Correlations in the Hard Scattering Regime at RHIC," C. Adler et al.Phys. Rev. Lett. 90, 032301 (2003).

"Coherent Rho-zero Production in Ultra-Peripheral Heavy Ion Collisions," C. Adler et al.Phys. Rev. Lett. 89, 272302 (2002).

"Elliptic flow from two- and four-particle correlations in Au + Au collisions at sqrt(snn) = 130 GeV," C. Adler et al. Phys. Rev. C66, 034904 (2002).

"K*(892)0 Production in Relativistic Heavy Ion Collisions at sqrt(snn) = 130 GeV," C. Adler et al. Phys. Rev. C66, 061901(R) (2002).

"Azimuthal anisotropy of K0s and Lambda + Lambdabar production at mid-rapidity from Au+Au collisions at sqrt(snn) = 130 GeV," C. Adler et al. Phys. Rev. Lett. 89, 132301 (2002).

"Mid-rapidity Lambda and Lambda bar Production in Au + Au Collisions at sqrt(snn) = 130 GeV," C. Adler et al. Phys. Rev. Lett. 89, 092301 (2002).

## P

**PI Joyce Penner**

Liu, X. and J.E. Penner: "Effect of Mounto Pinatubo H2SO4/H2O aerosol on ice nucleation in the upper troposphere using a global chemistry and transport model," J. Geophys. Res., 2002.

Liu, X. and J.E. Penner, "Effect of Mount Pinatubo H2SO4/H2O aerosol on ice nucleation in the upper troposphere using a global chemistry and transport model," J. Geophys. Res., 107, 10.1029/2001JD000455, 2002.

Kreidenweis, S.M., C. Walcek, C.-H. Kim, G. Geingold, W. Gong, M. Jacobson, X. Liu, J.E. Penner, A. Nenes, "Modification of aerosol mass and size distribution due to aqueous-phase SO2 oxidation in clouds: Comparisons of several models," J. Geophys. Res., 108, April 2003.

Penner, J.E., S.Y. Zhang, and C.C. Chuang, "Soot and smoke aerosol may not warm climate," J. Geophys. Res., in press, 2003.

Penner, J.E., Comments on "Control of fossil-fuel particulate black carbon and organic matter, possibly the most effective method of slowing global warming," by M.Z. Jacobson, J. Geophys. Res., in press, 2003.

**PI Steven Pieper**

"Quantum Monte Carlo calculations of A=9,10 nuclei," Steven C. Pieper, K. Varga, and R. B. Wiringa, Phys. Rev. C 66, 034611-1:8 (2002).

"Evolution of Nuclear Spectra with Nuclear Forces," R. B. Wiringa and Steven C. Pieper, Phys. Rev. Lett. {\bf 89}, 182501-1:4 (2002).

"Weak transitions in A = 6 and 7 nuclei," R. Schiavilla and R. B. Wiringa, Phys. Rev. C {\bf 65}, 054302-1:13 (2002).

**PI Michael Pindzola**

"A Fourier Transform Method of Calculating Total Cross Sections using the Time-Dependent Close-Coupling Method," J P Colgan, M S Pindzola, and F J Robicheaux, Phys. Rev. A 66, 012718 (July 2002).

"Proton-Impact Excitation of Laser Excited Lithium Atoms," M S Pindzola, Phys. Rev. A 66, 032716 (Sept 2002).

"Time-Dependent Close-Coupling Studies of the Electron-Impact Ionization of Excited-State Helium," J P Colgan and M S Pindzola, Phys. Rev. A 66, 062707 (Dec 2002).

"Total and Differential Cross Section Calculations for the Double Photoionization of the Helium 1s2s States," J P Colgan and M S Pindzola, Phys. Rev. A 67, 012711 (Jan 2003).

"The Effects of Coupling to the Target Continuumon the Electron-Impact Excitation of Li+," C P Ballance, N R Badnell, D C Griffin, S D Loch, and D M Mitnik, J. Phys. B 36, 235 (Jan 2003).

"An R-Matrix with Pseudo-States Calculation of Electron-Impact Excitation in C+2," D M Mitnik, D C Griffin, C P Ballance, and N R Badnell, J. Phys. B 36, 717 (Feb 2003).

"Ionization of Helium by Antiprotons:Fully correlated, four-dimensional lattice approach," D R Schultz and P S Krstic, Phys. Rev. A 67, 022712 (Feb 2003).

"Time-Dependent Electron-Impact Scattering from He+ using Variable Lattice Spacings," M C Witthoeft, M S Pindzola, and J P Colgan, Phys. Rev. A 67, 032713 (March 2003).

"Electron-Impact Excitation of B+using the R-matrix with Pseudo-States Method," N R Badnell, D C Griffin, and D M Mitnik, J. Phys. B 36, 1337 (April 2003).

"Collective Modes of Ground and Dark Soliton States of Bose-Einstein Condensates in Anisotropic Traps," M S Pindzola and F Texier, J. Phys. B 36, 1783 (May 2003).

**PI Joel Primack**

"On the Origin of the Global Schmidt Law of Star Formation," A. V. Kravtsov, ApJ, 590, L1-L4 (2003).

"The Origin of Angular Momentum in Dark Matter Halos, " M. Vitvitska, A.A. Klypin, A.V. Kravtsov, R.H. Wechsler, J.R. Primack, and J.S. Bullock, ApJ, 581, 799-809 (2002).

"Concentrations of Dark Halos from their Assembly Histories," Risa H. Wechsler, James S. Bullock, Joel R. Primack, Andrey V. Kravtsov, and Avishai Dekel, ApJ, 568, 52 (2002).

"Spatial distribution of galactic halos and their merger histories," S. Gottlober, M. Kerscher, A. V. Kravtsov, A. Faltenbacher, and A. Klypin, A\&A, 387, 778 (2002).

"Constrained Simulations of the Real Universe. II. Observational Signatures of Intergalactic Gas in the Local Supercluster Region," A. V. Kravtsov, A. Klypin, and Y. Hoffman, ApJ, 571, 563 (2002).

"Secular bar formation in galaxies with significant amount of dark matter," Octavio Valenzuela and Anatoly Klypin, astro-ph/0204028.

**PI Andrea Prosperetti**

Takagi, S., Oguz, H.N., Zhang, Z. and Prosperetti, A., "PHYSALIS: A new method for particle simulation. Part II: Two-dimensional Navier-Stokes flow around cylinders," J. Comput. Phys 187, 371-390, 2003.

Zhang, Z. and Prosperetti, A., "A method for particle simulations," J. Appl. Mech. 70, 64-74, 2003.

## Q

## R

**PI David Randall**

Cheng, A., K.-M. Xu and J.-C. Golaz, "Modeling Boundary-layer Cumulus Clouds with Third-Order Turbulence Closure Models." J. Atmos. Sci. (under revisions), 2003.

Jakob, C., R. Pincus, C. Hannay, and K.-M. Xu, 2003: "The use of cloud radar observations for model evaluation. A probabilistic approach." J. Geophys. Res. (accepted).

**PI John Rehr**

"Dynamic screening effects in x-ray absorption spectra," A. L. Ankudinov, A. 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).

**PI Tomy Rollett**

M. Asta, D. Y. Sun and J. J. Hoyt, "Role of Atomistic Simulation in the Modeling of Solidification Microstructure," in NATO-ASI Proceedings: Thermodynamics, Microstructure and Plasticity, ed. by A. Finel (in press).

J. J. Hoyt, M. Asta and A. Karma, "Atomistic and Continuum Modeling of Dendrite Solidification," Mater. Sci. Reports (in press).

J. J. Hoyt, A. Karma, M. Asta and D. Y. Sun, "From Atoms to Dendrites," JOM (in press).

E. A. Marquis, D. N. Seidman, M. Asta, C. Woodward and V. Ozolins, "Mg Segregation at Al/Al3Sc Heterophase Interfaces on an Atomic Scale: Experiments and Computations," Phys. Rev. Lett. (in press).

J. R. Morris, "The complete mapping of the anisotropic free energy of the crystal-melt interface in Al," Phys. Rev. B 66, 144104 (2002).

J. R. Morris and X. Song, "The melting lines of model systems calculated from coexistence simulations," J. Chem. Phys. 116, 9352 (2002).

X. Song and J. R. Morris, "An accurate method to calculate liquid and solid free energies for embedded atom potentials," Phys. Rev. B 67, 092203 (2003).

J. R. Morris and Xueyu Song, "The anisotropic solid-liquid free energy of the Lennard-Jones system," to appear in J. Chem. Phys.

**PI William Rowan**

D. W. Ross and W. Dorland, "Comparing simulation of plasma turbulence with experiment II: gyrokinetic simulations," Phys. Plasmas 9, 5031 (2002).

D. W. Ross, R. V. Bravenec, W. Dorland, et al, Comparing simulation of plasma turbulence with experiment, Phys. Plasmas 9, 177 (2002).

T. L. Rhodes, J.-N. Leboeuf, D. W. Ross, J. Candy, G. R. McKee, R. Bravenec, E. J. Doyle, R. J. Groebner, W. A. Peebles, R. D. Sydora, L. Zeng, and G. Wang, "Quantitative Comparisons of DIII-D Turbulence Measurements to Gyro-Kinetic and Gyro-Fluid Turbulence Simulations," in Fusion Energy 2002 (International Atomic Energy Agency, Vienna, 2002).

R. V. Bravenec, D. W. Ross, G. R. McKee, J. C. DeBoo, W. Dorland, M. E. Austin, K. W. Gentle, T. L. Rhodes, L. Zeng, and the DIII-D Team, "Turbulence Measurements on DIII-D Discharges with Modulated ECH and Comparisons with Turbulence Simulations," 29th European Physical Society Conf. on Plasma Phys. and Contr. Fusion, Montreux, 2002, Europhysics Conference Abstracts 26B, P2.067 (2002).

**PI Robert Ryne**

J. Qiang and R. W. Garnett, "Smooth Approximation with Acceleration in an Alternating Phase Focusing Superconducting Linac," Nucl. Instr. Meth. Phys. Res. A 496, 33 (2003).

I. Hofmann, G. Franchetti, O. Boine-Frankenheim, J. Qiang, and R. D. Ryne, "Space Charge Resonances in 2D and 3D Anisotropic Beams," Phys. Rev. ST Accel. Beams, Vol 6. 024202 (2003).

C. K. Allen, et al., "Beam-Halo Measurements in High-Current Proton Beams," Phys. Rev. Lett. 89 (21) (November 2002).

K-L. Ma, G. Schussman, B. Wilson, K. Ko, J. Qiang, and R. Ryne, "Advanced Visualization Technology for Terascale Particle Accelerator Simulations," Proceedings of SC2002, Baltimore, MD (November 2002).

J. Qiang, P. L. Colestock, D. Gilpatrick, H. V. Smith, T. P. Wangler, and M. E. Schulze, "Macroparticle Simulation Studies of a Proton Beam Halo Experiment," Phys. Rev. ST Accel. Beams, Vol 5, 124201 (2002).

J. Qiang, M. Furman, and R. Ryne, "Strong-Strong Beam-Beam Simulation Using a Green Function Approach," Phys. Rev. ST Accel. Beams, vol 5, 104402 (October 2002).

J. Qiang, R. Ryne, and R. Garnett, "Systematic Comparison of Position and Time Dependent Macroparticle Simulations in Beam Dynamics Studies," Phys. Rev. ST Accel. Beams, vol 5, 064201 (June 2002).

## S

**PI Henry Schaefer**

Valeev EF, Allen WD, Hernandez R, Sherill CD, Schaefer HF; J. Chem. Phys. 118 (19), 8594, 2003.

Kenny JP, Allen WD, Schaefer HF; J. Chem. Phys. 118(16), 7353, 2003.

**PI Rocco Schiavilla**

"Parity-Violating Interactions and Currents in the Deuteron," R.Schiavilla, J.Carlson, and M.Paris, Phys. Rev. C67, 032501R (2003).

"Coulomb Sum Rule for 4He," J. Carlson, J Jourdan, R. Schiavilla, and I. Sick, Phys. Lett. B553, 191 (2003).

"Parity-Violating Interaction Effects: The Longitudinal Asymmetry in pp Elastic Scattering" ,J. Carlson, R. Schiavilla, V. R. Brown, and B. F. Gibson, Phys. Rev. C65, (2002) 035502.

"Longitudinal and Transverse Quasi-Elastic Response Functions of Light Nuclei," J. Carlson, J. Jourdan, R. Schiavilla, and I. Sick, Phys. Rev. C65, (2002) 024002.

"Weak Transitions in A=6 and & Nuclei," R. Schiavilla and R.B. Wiringa, Phys. Rev. C65, 054302 (2002).

"Elastic e-d Scattering and the Deuteron Wave Function, R. Schiavilla and V.R. Pandharipande," Phys. Rev. C65 064009 (2002).

"Theoretical Study of the 3He(\mu^-,\nu_\mu)3H Capture," L.E. Marccucci, R. Schiavilla, S. Rosati, A. Kievsky, and M. Viviani, Phys. Rev. C66, 054003 (2002).

"Parameter-Free Effective-Field Theory Calculation for the Solar Proton Fusion and hep Processes," T.-S. Park, L.E. Marcucci, R. Schiavilla, M. Viviani, A. Kievsky, S. Rosati, K. Kubodera, D.-P. Min, and M. Rho, Phys. Rev. C67, 055206 (2003).

**PI Dalton Schnack**

C. R. Sovinec, T. A. Gianakon, E. D. Held, S. E. Kruger, D. D. Schnack, and the NIMROD Team, "NIMROD: "A computational laboratory for studying nonlinear fusion magnetohydrodynamics," Physics of Plasmas 10, 1727 (2003).

D.P. Brennan, E.J. Strait, A.D. Turnbull, M.S. Chu, R.J. La Haye, T.C. Luce, T.S. Taylor, S.E. Kruger, D.D. Schnack "A Mechanism for Tearing Mode Onset Near Ideal Stability Boundary" Physics of Plasmas 10, 1643 (2003).

**PI Niklas Schneider**

Brown, T.J., B.L. Hall, A.L. Westerling, "The impact of twenty-first century climate change on wildland fire danger in the western United States, an applications perspective." Climatic Change (in press), 2003.

Dettinger, M.D., D.R. Cayan, M.K. Meyer, and A.E. Jeton, "Simulated hydrologic responses to climate variations and change in the Merced, Carson, and American River basins, Sierra Nevada, California, 1900-2099." Climatic Change (in press), 2003.

Knowles, N., and D.R. Cayan, "Elevational Dependence of Projected Hydrologic Changes in the San Francisco Estuary and Watershed." Climatic Change (in press), 2003:

Pierce, D.W., "Future changes in biological activity in the North Pacific due to anthropogenic forcing." Climatic Change (in press), 2003.

Pierce, D. W., Barnett, T. P., Tokmakian, R., Semtner, A., Maltrud, M., Lysne, J., and Craig, A., "The ACPI demonstration project, element 1: Initializing the coupled model from observed conditions," Climatic Change (in press), 2003.

I.T. Stewart, D.C. Cayan and M.D. Dettinger, "Changes in Snowmelt Runoff Timing in Western North America under a "Business as Usual" Climate Change Scenario." Climatic Change (in press), 2003.

**PI David Schultz**

"Electron Capture in Collisions of S+4 with Helium," J G Wang, A R Turner, D L Cooper, D R Schultz, M J Rakovic, W Fritsch, P C Stancil, and B Zygelman, J. Phys. B 35, 3137 (July 2002).

"Excitation of Ar+15 and Fe+23 for Diagnostic Application to Fusion and Astrophysical Plasmas," A D Whiteford, N R Badnell, C P Ballance, S D Loch, M G O"Mullane, and H P Summers, J. Phys. B 35, 3729 (Sept 2002).

"Inelastic Processes from Vibrationally Excited States in slow H+ + H2 and H + H2+ Collisions: Excitation and Charge Transfer," P S Krstic, Phys. Rev. A 66, 042717 (Oct 2002).

"Electron-Impact Ionization of all Ionization Stages of Krypton," S D Loch, M S Pindzola, and J P Colgan, Phys. Rev. A 66, 052708 (Nov 2002).

"Elastic Processes involving Vibrationally Excited Molecules in Cold Hydrogen Plasmas," P S Krstic and D R Schultz, J. Phys. B 36, 385 (Jan 2003).

"Inelastic Processes from Vibrationally Excited States in slow H+ + H2 and H + H2+ Collisions: Dissociation," P S Krstic and R K Janev, Phys. Rev. A 67, 022708 (Feb 2003).

"Elastic and Transport Cross Sections for Argon in Hydrogen Plasmas," P S Krstic, D R Schultz, and T Chung, Phys. of Plasmas 10, 869 (March 2003).

"Electron-Impact Ionization of O(q+) Ions for q = 1-4," S D Loch, J P Colgan, M S Pindzola, W Westermann, F Scheuermann, K Aichele, D Hathiramani, and E Salzborn, Phys. Rev. A 67, 042714 (April 2003).

"Simulated Expansion of an Ultra-Cold, Neutral Plasma," F J Robicheaux and J D Hanson,Phys. of Plasmas 10, 2217 (June 2003).

**PI Edward Seidel**

"Gauge Conditions for Long-term Numerical Black Hole Evolutions without Excision,"M. Alcubierre, B. Bruegmann, P. Diener, M. Koppitz, D. Pollney, E. Seidel and R. Takahashi, 2003, Phys. Rev. D, 67, 084023.

**PI Junko Shigemitsu**

"Semileptonic B Decays from an NRQCD/D234 Action," J. Shigemitsu, S. Collins, C. Davies, J. Hein, R. Horgan, P. Lepage; Phys. Rev. D66:074506 (2002).

"Heavy Light Mesons with Staggered Light Quarks," M. Wingate, J. Shigemitsu, C. Davies, P. Lepage, H. Trottier; Phys. Rev. D67:054505 (2003).

**PI Donald Sinclair**

"The PseudoGoldstone spectrum of two color QCD at finite density." J.B. Kogut, D. Toublan, D.K. Sinclair. [hep-lat/0305003] ANL-HEP-PR-03-022 (May 2003) 32p.

"Fermi surface phenomena in the (2+1)-d four Fermi model." Simon Hands, John B. Kogut, Costas G. Strouthos, Thao N Tran. [hep-lat/0302021] SWAT-03-370 (Feb 2003) 33p.

"Isospin chemical potential and the QCD phase diagram at nonzero temperature and baryon chemical potential." D. Toublan & J.B. Kogut. [hep-ph/0301183] (Jan 2003) 4p.

"The Phase diagram of compact QED coupled to a four Fermi interaction." John B. Kogut & Costas G. Strouthos. Phys.Rev.D67:034504,2003. [hep-lat/0211024].

"The N(t) = 4 finite temperature phase transition for lattice QCD with a weak chiral four fermion interaction." J.B. Kogut & D.K. Sinclair. [hep-lat/0211008] ANL-HEP-PR-02-91 (Nov 2002) 8p.

"Noncompact QED(3) with N(f) greater than or equal to 2." S.J. Hands, J.B. Kogut, C.G. Strouthos. Nucl.Phys.B645:321-336,2002. [hep-lat/0208030].

"Application of the maximum entropy method to the (2+1)-dimensional four fermion model." C.R. Allton, J.E. Clowser, S.J. Hands, J.B. Kogut, C.G. Strouthos. Phys.Rev.D66:094511,2002. [hep-lat/0208027].

"The Phase diagram of four flavor SU(2) lattice gauge theory at nonzero chemical potential and temperature." John B. Kogut, Dominique Toublan, D.K. Sinclair. Nucl.Phys.B642:181-209,2002. [hep-lat/0205019].

"Lattice QCD at finite isospin density at zero and finite temperature." J.B. Kogut and D.K. Sinclair. Phys.Rev.D66:034505,2002. [hep-lat/0202028].

"1Quenched lattice QCD at finite isospin density and related theories." J.B. Kogut and D.K. Sinclair. Phys.Rev.D66:014508,2002. [hep-lat/0201017].

"Mesonic wavefunctions in the three-dimensional Gross-Neveu model." S.J. Hands, J.B. Kogut, C.G. Strouthos. Phys.Rev.D65:114507,2002. [hep-lat/0201014].

"Gauged Nambu-Jona-Lasinio studies of the triviality of quantum electrodynamics." S. Kim, John B. Kogut, Maria-Paola Lombardo. Phys.Rev.D65:054015,2002. [hep-lat/0112009].

**PI Eric Skyllingstad**

Skyllingstad, E.D., 2003. "Large-eddy simulation of katabatic flows," Boundary-Layer Meteor., 106, 217-243.

**PI George Smoot**

"Direct Detection Constraints on Superheavy Dark Matter," Ivone F.M. Albuquerque, Laura Baudis, Phys.Rev.Lett. 90 (2003) 221301.

"Neutrino Telescopes' Sensitivity to Dark Matter," Ivone F.M. Albuquerque, Jodi Lamoureux, George F. Smoot, Physical Review D, 66, 125006 (2002).

"Observation of High Energy Atmospheric Neutrinos with Antartic Muon and Neutrino Detector Array," J. Ahrens, et al., Physical Review D, 66, 012005 (2002). (astro-ph/0205109).

"Limits to the muon flux from WIMP annihilation in the center of the Earth with the AMANDA detector," J. Ahrens, et al., Physical Review D, 66, 032006 (2002). (astro-ph/0202370).

"Search for Neutrino-Induced Cascades with the AMANDA Detector," J. Ahrens, et al., Physical Review D, 67 012003 (2003). (astro-ph/0206487).

"Search for Supernova Neutrino-Bursts with the AMANDA Detector," J. Ahrens, et al., Astroparticle Physics, 16, July 2002, 345-359. (astro-ph/0105460).

"Search for Point Sources of High Energy Neutrinos with AMANDA," J. Ahrens, et al., Astrophysical Journal, 583 (2003) 1040.

"Limits on diffuse fluxes of high energy extraterrestrial neutrinos with the AMANDA B-10 detector," J. Ahrends et al., Physical Review Letters, 90 251101(2003).

**PI Amarjit Soni**

T. Blum, "Lattice calculation of the lowest order hadronic contribution to the muon anomalous magnetic moment, " accepted for publication, Physical Review Letters.

**PI Carl Sovinec**

C. R. Sovinec, T. A. Gianakon, E. D. Held, S. E. Kruger, D. D. Schnack, and the NIMROD Team, "NIMROD: A computational laboratory for studying nonlinear fusion magnetohydrodynamics," Physics of Plasmas 10, 1727 (2003).

P. Martin, L. Marrelli, G. Spizzo, et al., "Overview of quasi single helicity experiments in reversed field pinches," accepted for publication in Nuclear Fusion.

**PI Frank Spera**

"A molecular dynamics study of the glass transition in CaAl2Si2O8:: Thermodynamics and tracer diffusion," American Mineralogist, Vol. 86, pp. 915-926

"The Glass Transition, Structural Relaxation and Theories of Viscosity: A Molecular Dynamics Study of Amorphous CaAl2Si2O8." Geochimica et Cosmochimica Acta, Vol., pp. 4019-4041.

**PI Don Spong**

D. A. Spong, R. Sanchez, A. Weller, "Shear Alfvin Continua in Stellarators," Phys. of Plasmas, Vol. 10, pg. 3217, August, 2003.

A. S. Ware, S. P. Hirshman, D. A. Spong, L. A. Berry, A. J. Deisher, G. Y. Fu, J. F. Lyon, R. Sanchez, "High-Beta Equilibria of Drift-Optimized Compact Stellarators," Phys. Rev. Lett., Vo. 89, Sept. 16, 2002, pg. 125003-1.

D. J. Strickler, S. P. Hirshman, D. A. Spong, M. J. Cole, J. F. Lyon, B. E. Nelson, A. S. Ware, D. E. Williamson, "Development of a Robust Class of Quasi-Poloidal Compact Stellarator Configurations," accepted for publication in Fusion Science and Technology, 2003.

H. W. Kugel, D. Spong, R. Majeski, M. Zarnstorff, "NCSX Plasma Heating Methods," accepted for publication in Fusion Science and Technology, 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.

**PI Garrison Sposito**

Park, S.-H. and Sposito, G., "Structure of Water Adsorbed on a Mica Surface." Phys. Rev. Lett. 89:85501, 2002.

Sutton, R. and Sposito, G., "Animated molecular dynamics simulations of hydrated caesium-smectite interlayers." Geochemical Transactions. 3(9):73-80, 2002.

Park, S.-H. and Sposito, G. "Do Montmorillonite Surfaces Promote Methane Hydrate Formation?: Monte Carlo and Molecular Dynamics Simulations." J. Phys. Chem. B.107:2281-2290, 2003.

Refson, K., Park, S.-H., and Sposito, G., "Ab initio computational crystallography of 2:1 clay minerals: I. Pyrophyllite 1-Tc." J. Phys. Chem. B. in press, 2003.

**PI Philip Sprangle**

D. F. Gordon, B. Hafizi, R. F. Hubbard, J. R. Penano, P. Sprangle, and A. Ting, "Asymmetric Self-Phase Modulation and Compression of Short Laser Pulses in Plasma Channels," Phys. Rev. Lett. 90, 215001 (2003).

## T

**PI Xianzhu Tang**

"Equilibrium and resistive steady state of a Co-Axial Helicity injection plasma," X.Z. Tang and A.H. Boozer, Physics of Plasmas, September (2003).

"Numerical studies of a steady state axisymmetric Co-Axial Helicity Injection plasma," X.Z. Tang and A.H. Boozer, Physics of Plasmas, To appear (2003).

**PI Starley Thompson**

Govindasamy, B., S. Thompson, P. B. Duffy, and K. Caldeira, 2002: "Impact of geoengineering schemes on the terrestrial biosphere, Geophys. Res. Lett., 29 (22), 10.1029/2002GL015911.

**PI Owen Toon**

Stevens, D. E., A. S. Ackerman, and C. S. Bretherton, "Effects of domain size and numerical resolution on the simulation of shallow cumulus convection," Journal of the Atmospheric Sciences 59, 3285-3301, 2002.

McFarlane, S., F. Evans, and A. S. Ackerman, "A Bayesian algorithm for the retrieval of liquid water cloud properties from microwave radiometer and millimeter radar data," Journal of Geophysical Research 107 (D16), 4317, doi:10.1029/2001JD001011, 2002.

Ackerman, A. S., O. B. Toon, D. E. Stevens, and J. A. Coakley, Jr., "Enhancement of cloud cover and suppression of nocturnal drizzle in stratocumulus polluted by haze," Geophysical Research Letters 30 (7), 1381, doi:10.1029/2002GL016634, 2003.

**PI Doug Toussaint**

"Lattice results for the decay constant of heavy-light vector mesons," C. Bernard, P. Williams, S. Datta, Steven Gottlieb, C. DeTar, Urs M. Heller, C.McNeile, K. Orginos, R. Sugar and D. Toussaint,Phys. Rev. D {\bf 65} (2002) 014510.

**PI Alan Turnbull**

"Gyrokinetic Turbulence Simulation of Profile Shear Stabilization and Broken GyroBohm Scaling," R.E. Waltz, J. Candy, and M.N. Rosenbluth, Phys. Plasmas, 9, 1938, (2002).

"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).

"Simulations of Internal Transport Barrier Formation in Tokamak Discharges Using the GLF23 Transport Model," J.E. Kinsey, G.M. Staebler, and R.E. Waltz, Phys. Plasmas, 9, 1676 (2002).

"Reduced Equations for Electromagnetic Turbulence in Tokamaks," F.L. Hinton, M.N. Rosenbluth, and R.E. Waltz, to be published in Phys. Plasmas, (2003).

"ELMs and the Role of Current-Driven Instabilities in the Pedestal," P.B. Snyder and H.R. Wilson, Contrib. Plasma Physics 42, 258, (2002).

"Numerical Studies of Edge Localized Instabilities in Tokamaks," H.R. Wilson, P.B. Snyder, R.L. Miller, and G.T.A. Huysmans, Phys. Plasmas 9, 1277, (2002).

"ELMs and the Pedestal: A Model Based on Coupled Peeling-Ballooning Modes," P.B. Snyder, H.R. Wilson, J.R. Ferron, L.L. Lao, et al, Phys. Plasmas, 9, 2037, (2002).

"Dynamical Simulations of Boundary Plasma Turbulence in Divertor Geometry," X.Q. Xu, W.M. Nevins, R.H. Cohen, J.R. Myra and P.B. Snyder, New J. Physics, 4, 53, (2002).

"Theoretical Modeling of the Feedback Stabilization of External MHD Modes in Toroidal Geometry," M.S. Chance, M.S. Chu, M. Okabayashi, and A.D. Turnbull, Nucl. Fusion, 26, 230, (2002).

"Effect of Multiple Resistive Shells on the Dynamics of the Slinky Mode in RFP Plasmas," S.C. Guo and M.S Chu, Phys. Plasmas, 9, 4699, (2002).

"Study of a Low b Classical Tearing Mode in DIII-D," M.S. Chu, R.J. La Haye, L.L. Lao, A. Pletzer, C. Ren, E.J. Strait, T.S. Taylor, and F.L. Waelbroeck, Phys. Plasmas, 9, 4584, (2002).

"Tearing Mode Stability Studies Near Ideal Stability Boundaries in DIII-D," D.P. Brennan, M.S. Chu, R.J. La Haye, T.C. Luce, et al, Phys. Plasmas, 9, 2998, (2002).

"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)

"Predictive Capability of MHD Stability Limits in High Performance DIII-D Discharges," A.D. Turnbull, D. Brennan, M.S. Chu, L.L. Lao, et al., Nucl. Fusion, 42, 917, (2002).

**PI Dave Turner**

"Efficient Message-Passing within SMP Systems," Xuehua Chen and Dave Turner, accepted to Euro PVM/MPI 2003.

"Integrating New Capabilities into NetPIPE," Dave Turner, Adam Oline, Xuehua Chen, and Troy Benjegerdes, accepted to Euro PVM/MPI 2003.

"The MP_Lite Message-Passing Library, " Dave Turner, Shoba Selvarajan, Xuehua Chen, and Weiyi Chen, Fourteenth IASTED International Conference on Parallel and Distributed Computing and Systems, Cambridge Massachusetts, November 4-6, 2002.

## U

## V

**PI George Vahala**

L. Vahala, G. Vahala, and J. Yepez, "Lattice Boltzmann and Quantum Lattice Gas Representations of One-Dimensional Magnetohydrodynamic Turbulence," Phys. Lett. A306, 227-234 (2003).

P. Pavlo, G. Vahala and L. Vahala, "Preliminary Results in the Use of Energy-Dependent Octagonal Lattices for Thermal Lattice Boltzmann Simulations," J. Stat. Phys. 107, 499-519 (2002).

A. Macnab, G. Vahala, L. Vahala, P. Pavlo and M. Soe , "Some Progress in the Development of Lattice Boltzmann Methods for Dissipative MHD," Czech. J. Phys.52, D59-64 (2002).

**PI Michel Van Hove**

"Optimization methods:" P.D. Hough and J.C. Meza, SIAM J. of Optimization 13, 264 (2002).

**PI James Vary**

B.R. Barrett, P. Navratil, W.E. Ormand, and J.P. Vary, "Ab-Initio Large-Basis No-Core Shell Model and Its Application to Light Nuclei," Acta Physica Polonica B 33, 297 (2002).

E. Caurier, P. Navratil, W.E. Ormand and J.P. Vary, "Ab-initio Shell Model for A = 10 nuclei," Phys. Rev. C66 024314(2002).

S. Aroua, P. Navratil, L. Zamick, M.S.Fayache, B.R. Barrett, J.P. Vary, N. Smirnova, and K. Heyde, "Allowed Gamow-Teller Excitations from the Ground State of 14N," Nucl.Phys. A720, 71 (2003) [arXive: nucl-th/0210056].

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].

## W

**PI Al Wagner**

E. M. Goldfield and S. K. Gray, J. Chem. Phys. 117, 1604 (2002).

**PI Haobin Wang**

H. Wang and M. Thoss, "Self-Consistent Hybrid Approach for Simulating Electron Transfer Reactions in Condensed Phases," Israel J. Chem. Vol.42, 167 (2003).

H. Wang and M. Thoss, "Theoretical Study of Ultrafast Photoinduced Electron Transfer Processes in Mixed-Valence Systems," J. Phys. Chem. A., Vol.107, 2126 (2003).

Y. Wang, W.L. Hase, and H. Wang, "Trajectory Studies of SN2 Nucleophilic Substitution. IX. Microscopic Reaction Pathways and Kinetics for Cl^- + CH3Br," J. Chem. Phys. Vol.118, 2688 (2003).

H. Wang and M. Thoss, "Multi-Layer Formulation of the Multi-Configuration Time-Dependent Hartree Theory," J. Chem. Phys., Vol.119, 1289 (2003).

**PI Lin-Wang Wang**

J. B. Li, L.W. Wang, "First principle calculations of ZnS:Te energy levels," Phys. Rev. B 67, 205319 (2003).

J.B. Li, L.W. Wang, "High energy excitations in CdSe quantum rods," Nano lett. 3, 101(2003).

J.B. Li, L.W. Wang, "Energy Levels of isoelectronic donors by large scale LDA calculations," Phys. Rev. B 67, 33102 (2003).

Z. Yu, J.B. Li, D.B. O"Connor, L.W. Wang, P. F. Barbara, "Large Resonant Stokes Shift in CdS nanocrystals," J. Phys. Chem. B 107, 5670 (2003).

Y. Zhang, B. Fluegel, M.C. Hannas, J.F. Geisz, L.W. Wang, 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. (a) 195, 3 (2003).

L.W. Wang, "Charge-density patching method for unconventional semiconductor binary systems," Phys. Rev. Lett. 88, 256402 (2002).

Y. Zhang, A. Mascarenhas, L.W. Wang, "Band alignment between GaAs and partially ordered GaInP," Appl. Phys. Lett. 80, 3111 (2002).

L.W. Wang, M. Califano, A. Zunger, A. Franceshetti, "Pseudopotential theory of Auger processes in CdSe quantum dots," Phys. Rev. Lett. (in press).

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

H. Yu, J.B. Li, R.A. Loomis, L.W. Wang, W. E. Buhro, "Two-versus three dimensional quantum confinement in indium phosphide wires and dots," Nature materials (in press).

J.M. An, D. Raczkowski, Y.Z. Wu, C.Y. Won, L.W. Wang, A. Canning, M.A. Van Hove, E. Rotenberg, Z.Q. Qiu, "The quantization condition of quantum well states in Cu/Co(001)," Phys. Rev. B (in press).

**PI Andrew Ware**

"High- Equilibria of Drift-Optimized Compact Stellarators," A. S. Ware, S. P. Hirshman, D. A. Spong, et al., Phys. Rev. Lett. 89 , 125003 (2002).

**PI Warren Washington**

Ammann C.M., G.A. Meehl G., W.M. Washington and C.S. Zender, "A monthly and latitudinally varying volcanic forcing dataset in simulations of the 20th century climate." Geophysical Research Letters, 30(12), 1657, doi:10.1029/2003GL016875, 2003.

Abarca del Rio, R., D. Gambis, D., D. Salstein, P. Nelson, and A. Dai, "Solar activity and earth rotation variability." J. Geodynamics, in press, 2003.

Arblaster, J.M., G.A. Meehl and A. Moore, "Interdecadal modulation of Australian rainfall." Climate Dynamics, 18, 519-531, 2002.

Barnett, T., R. Malone, W. Pennell, D. Stammer, A. Semtner, and W. Washington, "The effects of climate change on water resources in the west: Introduction and Overview." Climatic Change, in press, 2003.

Dai, A., W.M. Washington, G.A. Meehl, T.W. Bettge,and W.G. Strand: "The ACPI climate change simulations." Climatic Change, in press, 2003.

Dai, A., A. Hu, G.A. Meehl, W.M. Washington, and W.G. Strand, "North Atlantic Ocean circulation changes in a millennial control run and projected future cimates." Journal of Climate, in press, 2003.

Dai, A., J. Wang, R. H. Ware, and T. Van Hove, "Diurnal variation in water vapor over North America and its implications for sampling errors in radiosonde humidity." Journal of Geophysical Research, 107(D10), 10.1029/2001JD000642. 2002:

Kang, I.-S., K. Jin, B. Wang, K.-M. Lau, J. Shukla, V. Krishnamurthy, S.D. Schubert, D.E. Waliser W.F. Stern, A. Kitoh, G.A. Meehl, M. Kanamitsu, V.Y. Galin, V. Satyan, C.K. Park and Q. Liu, "Intercomparison of atmospheric GCM simulated anomalies associated with the 1997-98 El Niqo." Journal of Climate, 15, 2791-2805, 2002.

Kang, I.-S., K. Jin, B. Wang, K.-M. Lau, J. Shukla, V. Krishnamurthy, S.D. Schubert, D.E. Waliser W.F. Stern, A. Kitoh, G.A. Meehl, M. Kanamitsu, V.Y. Galin, V. Satyan, C.K. Park and Q. Liu, "Intercomparison of the climatological variations of Asian summer monsoon precipitation simulated by 10 GCMs." Climate Dynamics, 19, 383-395, 2002.

Loschnigg, J., G.A. Meehl, P.J. Webster, J.M. Arblaster, and G.P. Compo, "The Asian monsoon, the tropospheric biennial oscillation and the Indian Ocean Dipole in the NCAR CSM." Journal of Climate, in press, 2003.

Liu, P., G.A. Meehl and G. Wu, "Multi-model trends in the Sahara induced by increasing CO2." Geophysical Research Letter, 29, DOI 10.1029/2002GL015923, 2003.

Meehl, G.A., "Tropical dynamics of the atmosphere. in {\it Handbook of Weather, Climate and Water: Dynamical Meteorology and Oceanography}," J. Tribbia, ed., John Wiley and Sons, in press, 2003.

Meehl, G.A., J.M. Arblaster, and J. Loschnigg, "Coupled ocean-atmosphere dynamical processes in the tropical Indian and Pacific Ocean regions and the TBO." Journal of Climate, 16, 2138-2158, 2003.

Meehl, G.A., W.M. Washington, T.M.L. Wigley, J.M. Arblaster and A. Dai, "Solar and Greenhouse Gas Forcing and Climate Response in the Twentieth Century." Journal of Climate, 16, 426-444, 2003.

Meehl, G.A. and J.M. Arblaster, "Mechanisms for projected future changes in South Asian monsoon precipitation," Climate Dynamics, in press, 2003.

Meehl, G.A., and J.M. Arblaster, "The tropospheric biennial oscillation and Asian-Australian monsoon rainfall." Journal of Climate, 15, 722-744, 2002.

Meehl, G.A., and J.M. Arblaster, "GCM sensitivity experiments for the Indian monsoon and tropospheric biennial oscillation transition conditions." Journal of Climate, 15, 923-944, 2002.

Meehl, G.A., "Attribution of societal and environmental impacts to specific La Nina and El Niqo events. La Niqa and Its Impacts: Facts and Speculation." M.H. Glantz, ed. New York: United Nations University Press, 63--67.

**PI William Weber**

F. Gao and W. J. Weber, "Atomic-Level Study of Ion-Induced Nanoscale Disordered Domains in Silicon Carbide," Applied Physics Letters 82 [6]: 913-915 (2003).

F. Gao, G. Henkelman, W. J. Weber, L. R. Corrales, and H. Jsnsson, "Finding Possible Transition States of Defects in Silicon Carbide and Alpha-Iron Using the Dimer Method," Nucl. Instrum. and Methods in Physics Res. B 202: 1-7 (2003).

A. Chartier, C. Meis, J.-P. Crocombette, L. R. Corrales, and W. J. Weber, "Atomistic Modeling of Displacement Cascades in La2Zr2O7 Pyrochlore," Physical Review B 67 [17]: 174102, 1-13 (2003).

W. J. Weber, F. Gao, W. Jiang, and Y. Zhang, "Fundamental Nature of Ion-Solid Interactions in Silicon Carbide," Nucl. Instrum. and Methods in Physics Res. B 206: 1-6 (2003).

F. Gao and W. J. Weber, "Atomic Simulation of Ion-Solid Interaction in Ceramics," Nucl. Instrum. and Methods in Physics Res. B 207 [1]: 10-20 (2003).

L. R. Corrales and W. J. Weber, "State of Theory and Computer Simulations of Radiation Effects in Ceramics," Current Opinion in Solid State & Materials Science 7 [1]: 35-40 (2003).

**PI Michael Weinert**

"Transition metal aluminide formation: The 4d aluminides." R.E. Watson, M. Weienrt, and M. Alatalo, Phys. Rev. B 65, 014103 (2002).

"Spin polarized photoemission study of photohole lifetimes in ferromagnetic Gd." A.V. Fedorov, T. Valla, F. Liu, P.D. Johnson, M. Weinert, and P.B. Allen, Phys. Rev. B 65, 212409 (2002).

"Density-functional theory and atomic multiplet levels." M. Weinert, R. E. Watson, and G. W. Fernando, Phys.Rev.A 66, 032508 (2002).

"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. (to be published).

**PI Harold Weitzner**

B.C.Stratton, J. A. Breslau, R. V. Budny, S. C. Jardin,W. Park, H. Strauss, et al., "The role of Axisymmetric Reconnection Events in JET Discharges with Extreme Shear Reversal," Plasma Physics and Controlled Fusion, vol. 44, 1127-1142, (2002).

S. V. Prants, M. Edelman, and G. M. Zaslavsky, "Chaos and flights in the atom-photon interaction in cavity QED," Phys. Rev. E - 2002. v.66(4), art. no. 046222.

Zaslavsky G.M., Edelman M.,"Pseudochaos," in "Perspectives and Problems in Nonlinear Science"" (ed. E. Kaplan, J.E. Marsden, and K.R. Sreenivasan), Springer-Verlag, New York, Berlin, Heidelberg, 2003, 421-443.

P. Garabedian, "Three-dimensional codes to design stellarators," Phys. of Plasmas 9 (2002) 137-149.

P. Garabedian, "Three-dimensional stellarator codes," Proc. Natl. Acad. Sci. USA 99 (2002) 10257-10259.

**PI K. Birgitta Whaley**

J. Schrier and K. B. Whaley, "Tight-binding g-factor calculations of CdSe nanostructures," Phys. Rev. B 67,235301 (2003).

S. Lee, F. Oyafuso, P. von Allman, G. Klimeck, and K. B. Whaley, "Magneto-optical response of InAs lens-shaped self-assembled quantum dots," J. Computational Electronics, in press (2003).

**PI Martin White**

"Constraints on the ultraviolet metagalactic emissivity using the Ly-a forest," A.Meiksin, M.White, MNRAS 342 (2003) 1205.

"On determining the cluster abundance normalization," E.Pierpaoli, S.Borgani, D.Scott, M.White, MNRAS 342 (2003) 163.

"Surveys of galaxy clusters with the Sunyaev-Zel�dovich effect," A.Schulz, M.White, ApJ 586 (2003) 723.

"Simulating weak lensing by large-scale structure," C.Vale, M.White, to appear in ApJ

"Studying clusters with Planck," M.White to appear in ApJ.

**PI John Wilkins**

"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).

"Quasiparticle Calculations of Band Offsets at AlN-GaN Interfaces," D. Cociorva, W. G. Aulbur, and J. W Wilkins, Solid State Communications 124, 63 (2002).

**PI Andrew Williamson**

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

E. Draeger, J.C. Grossman, A.J. Williamson and G. Galli, "Influence of Synthesis Conditions on the Structural and Optical Properties of Passivated Silicon Nanoclusters," Phys. Rev. Lett. 90, 167402 (2003).

A.J. Williamson J.C. Grossman, R.Q. Hood, A. Puzder and Giulia Galli, "Quantum Monte Carlo calculations of Nanostructure Optical Properties: Application to Silicon Quantum Dots," Phys. Rev. Lett, 89, 196803 (2002).

A. Puzder, A.J. Williamson, J.C. Grossman and G. Galli, "Surface control of optical properties of silicon nanoclusters," J. Chem. Phys, 117, 6721 (2002).

A. J. Williamson, "Energy States in Quantum Dots," Int. Journ. of High Speed Electronics and Systems 12, 1 (2002).

**PI Brian Wirth**

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

J. Marian, B.D. Wirth, R. Scaueblin, G.R. Odette and J.M. Perlado, "MD modeling of defects in Fe and their interactions," accepted for publication, J Nucl Mat.

L.A. Zepeda-Ruiz, S. Han, D.J. Srolovitz, R. Car and B.D. Wirth, "Molecular dynamics study of the threshold displacement energy in vanadium," Phys Rev B 67 (2003) 134114.

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. Marian, B.D. Wirth, R. Schaublin, J.M. Perlado, T. Diaz de la Rubia, "<100>-Loop characterization in a-Fe: comparison between experiments and modeling," Journal of Nuclear Materials 307-311 (2002) 871.

J. Marian, B.D. Wirth and J.M. Perlado, "On the Mechanism of Formation and Growth of <100> Interstitial Loops in Ferritic Materials," Physical Review Letters 88 (2002) 255507.

**PI Stan Woosley**

Glatzmaier, G.A. (2002) "Geodynamo simulations - How realistic are they?" Ann. Rev. Earth Planet. Sci., 30, 237-257.

Fryer, C. L., and Warren, M. S. 2002, "Modeling core-collapse in 3 dimensions," ApJ, 574, L65.

Fryer, C. L. & Meszaros, P. 2003, "Neutrino-Driven Explosions in GRBs and Hypernovae," ApJL, in press

Rogers, T.~M., Glatzmaier, G.A., & Woosley, S.E. 2003, "Simulations of Two-Dimensional Turbulent Convection in a Density-Stratified Fluid," Phys. Rev. E, 67, 26315.

Zhang, W., Woosley, S.E., & MacFadyen, A.I. 2003, "Relativistic Jets in Collapsars," ApJ, 586, 356.

Zingale, M. et al. 2002, "Mapping Initial Hydrostatic Models in Godunov Codes," ApJS, 143, 539.

**PI Jianzhong Wu**

"Unified Density Functional Theory for Bulk and Inhomogeneous Lennard-Jones Fluids," Y. Tang and J. Wu, Journal of Chemical Physics, accepted (2003).

"Effect of the Range of Attractive Interactions on Crystallization, Metastable Phase Transition and Percolation in Colloidal Dispersions," D. Fu, Y. Li, and J. Wu, Physical Review E, 68(1), 011403 (2003).

"A Modified Fundamental Measure Theory for Spherical Particles in Microchannels," Y. Yu and J. Wu, Journal of Chemical Physics, 119(4), 2288-2295 (2003).

"Colloidal Forces and Phase Behavior of Microgel Dispersions," J. Wu, in the Encyclopedia of Nanoscience and Nanotechnology, Marcel Dekker, Inc. (Invited contribution, to be published).

"Extended Test Particle Method for Predicting the Inter- and Intra- Molecular Correlation Functions of Polymeric Fluids," Y. Yu and J. Wu, Journal of Chemical Physics, 118(8), 3835-3842(2003). (Featured also at the February 15, 2003 issue of the Virtual Journal of Biological Physics Research)

"Inter-Particle Potential and the Phase Behavior of Temperature-Sensitive Microgel Dispersions," J. Wu, G. Huang, and Z. Hu, Macromolecules, 36, 440-448(2003).

"Phase Behavior of Thermally Responsive Microgel Colloids," J. Wu, B. Zhou, and Z. Hu, Physical Review Letters, 90(4), 048304(2003).

"Structures of Hard-Sphere Fluids from a Modified Fundamental-Measure Theory," Y. Yu and J. Wu, Journal of Chemical Physics, 117(22), 10156-10164(2002).

"Density Functional Theory of Inhomogeneous Mixtures of Polymeric Fluids," Y. Yu and J. Wu) Journal of Chemical Physics, 117(5), 2368-2376 (2002).

"Fundamental-Measure Theory for Inhomogeneous Associating Hard Spheres," Y. Yu and J. Wu, Journal of Chemical Physics, 116(16), 7094-7103 (2002).

"Simulation Calculations for the Forces Between Aqueous Non-Uniformly Charged Colloids," A. Striolo, D. Bratko, J. Wu, N. Elvassore, H.W. Blanch and J.M. Prausnitz, Journal of Chemical Physics, 116(17), 7733-7743 (2002).

"Orientation-Averaged Pair Potentials Between Dipolar Colloidal Particles," D. Bratko, A. Striolo, J. Wu, N. Elvassore, H.W. Blanch and J.M. Prausnitz, Journal of Physical Chemistry B, 106(10), 2714-2720 (2002).

"Two Generalizations from a Monte Carlo Study of Colloidal Solutions with Multivalent Electrolytes," J.Wu and J. M. Prausnitz, Journal of Colloid and Interface Science, 252, 326-330(2002).

"Phase Equilibria of Breathing Molecules," J. Wu and J.M. Prausnitz, Fluid Phase Equilibriua, 194, 689-700 (2002).

**PI Ruqian Wu**

Z.X. Yang and R.Q. Wu, "The Adsorption of Au on O-deficient MgO(001) Surface," Phys. Rev. B 65, 155407 (2002).

Z.X. Yang, R.Q. Wu and J.A. Rodriguez, "A First-Principles Study of the Adsorption of Sulfur on Pt(111): S Core-Level Shifts and the Nature of the Pt-S Bond," Phys. Rev. B 65, 155409 (2002).

Z.X. Yang, Liu G., R.Q. Wu, "Effects of Li Impurities on MgO(001) Surface," Phys. Rev. B 65, 235432 (2002).

C. Verdozzi, P.A. Schultz, R.Q. Wu, A.H. Edwards, and N. Kioussis, "Titanium Induced Instability of the Sapphire(0001) Surface," Phys. Rev. B 66, 125408 (2002).

Z.X. Yang, G. Liu and R.Q. Wu, "Distribution and Magnetization of Co impurities in Anatase TiO2," Phys. Rev. B 67, 060402(R) (2003).

Z.X. Yang and R.Q. Wu, "Origin of the Positive Core Level Shifts in Observed Sparse Au Clusters on Oxides," Phys. Rev. B 67, 081403(R) (2003).

**PI Yu-Shu Wu**

Zhang, K., Y.S. Wu, and G.S. Bodvarsson, 2003, "Massively Parallel Computing Simulation of Fluid Flow in the Unsaturated Zone of Yucca Mountain, Nevada," Journal Of Contaminant Hydrology, 62-63, p382-399, LBNL-48883.

Bodvarsson, G.S., Y. S. Wu, and K. Zhang, 2003, "Development of Discrete Flow Paths in Unsaturated Fractures at Yucca Mountain," Journal Of Contaminant Hydrology, 62-63, p23-42, LBNL-49863.

**PI Donald Wuebbles**

Wei, C.-F., V. R. Kotamarthi, O. J. Ogunsola, D. J. Wuebbles, M. A. Avery, D. R. Blake, E. V. Browell, G. W. Sachse, S. T. Sandholm, 2002: "Seasonal variability of ozone mixing ratios and budgets in the tropical southern Pacific:" A GCTM perspective. J. Geophys. Res., 107, 10.1029/2001JD000772.

Miller, A. J., R. M. Nagatani, L. E. Flynn, S. Kondragunta, E. Beach, R. Stolarski, R. D. McPeters, P. K. Bhartia, M. T. DeLand, C. H. Jackman, D. J. Wuebbles, K. O. Patten, and R. P. Cebula, 2002: "A cohesive total ozone data set from the SBUV(/2) satellite system." J. Geophys. Res., 107, 10.1029/2001JD000853.

Wuebbles, D. J., 2002: "Oversimplifying the Greenhouse." Climate Change, 52, 431-434.

Naik, V., D. J. Wuebbles, E. H. DeLucia, and J. A. Foley, 2002: "Influence of geoengineering climate on the terrestrial biosphere." Environmental Management, in press.

Ko, M., G. Poulet, et al. (co-author), 2003: "Very Short-Lived Halogen and Sulfur Substances. Chapter 2 in World Meteorological Organization, Scientific Assessment of Ozone Depletion: 2002." WMO Global Ozone Research and Monitoring Project -- Report No. 47, Geneva, Switzerland.

## X

## Y

**PI Katherine Yelick**

"An Evaluation of Current High-Performance Networks." C. Bell, D. Bonachea, Y. Cote, J. Duell, P. Hargrove, P. Husbands, C. Iancu, M. Welcome, K. Yelick. 17th International Parallel and Distributed Processing Symposium (IPDPS), 2003.

"A Performance Analysis of the Berkeley UPC Compiler." W. Chen, D. Bonachea, J. Duell, P. Husbands, C. Iancu, K. Yelick. ICS 2003.

"A New DMA Registration Strategy for Pinning-Based High Performance Networks." C. Bell and D. Bonachea. Workshop on Communication Architecture for Clusters (CAC"03), 2003.

Pike G, and Hilfinger PN; "Better Tiling and Array Contraction for Compiling Scientific Programs;" Proceedings of the IEEE/ACM SC2002 Conference, November 2002.

Liblit B, Aiken A, Yelick K; "Type Systems for Distributed Data Sharing;" International Static Analysis Symposium, San Diego, California, June 2003.

## Z

**PI Marco Zaider**

Fung, A.Y.C., H.I. Amols and M. Zaider, "Optimized planning for intraoperative planar permanent seed implant." JACMP 3: 221-226 (2002).

Yamada Y, L. Potters, M. Zaider, G. Cohen, E. Venkatraman, M.J. Zelefsky. "The impact of intraoperative edema during transperineal permanent prostate brachytherapy on computer optimized and preimplant planning techniques." Rad. Oncol. Invest. (accepted, 2002).

Cohen,G.N., H.I. Amols, D. Silvern, M.J. Zelefsky and M. Zaider, "Anderson nomograms for permanent interstitial prostate implants: a briefing for practitioners." Int. J. Radiat. Onc. Biol. Phys. 52:504-511 (2002).

Todor, D.A., G.N. Cohen, H.I. Amols and M. Zaider, "Operator-free film-based 3D seed reconstruction in brachytherapy." Phys. Med. Biol. 47:2031-2048 (2002).

Thompson, S.A., A.Y.C. Fung and M. Zaider, "Optimal needle arrangement for permanent seed prostate implants." Phys. Med. Biol. 47: N209-N215 (2002).

Mizowaki, T, G. Cohen, A.Y. Fung and M. Zaider, "Towards integrating functional imaging in the treatment of prostate cancer with radiation: the registration of the MR spectroscopy imaging to ultrasound/CT images." Int. J. Radiat. Onc. Biol. Phys. 54: 1558-1564(2002).

Zelefsky, M.J., Y. Yamada, C. Marion, S. Sim, G. Cohen, L. Ben-Porat, D. Silvern and M. Zaider, "Improved conformality and decreased toxicity with intraoperative computer-optimized transperineal ultrasound-guided prostate brachytherapy." Int. J. Radiat. Onc. Biol. Phys. 55: 956-963(2003).

Lee, K.E. and M. Zaider, "Mixed-integer programming approaches to treatment planning for brachytherapy - applications to permanent prostate implants." Annals of Operations Research (accepted, 2002).

Merriam, J.C., L. Zjeng, J. Merriam, M. Zaider and B. Lindstrom, "The effect of incisions for cataract on corneal curvature." Ophthalmology (accepted, 2002).

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).

Amols, H. and M. Zaider, "On the question of defining a misadministration in brachytherapy." Brachytherapy 1: 123-125 (2002).

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).

**PI Shengbai Zhang**

W. E. McMahon, I. G. Batyrev, J. M. Olson, and S. B. Zhang, Phys. Rev. Lett. 89, 076103 (2002).

A. Janotti, S. B. Zhang, S.-H. Wei, and C. G. Van de Walle, Phys. Rev. Lett. 89, 086403 (2002).

S.-H. Wei and S. B. Zhang, Phys. Rev. B 66, 155211 (2002).

J.-F. Jia, X. Liu, J.-Z. Wang, J.-L. Li, X. S. Wang, Q.-K. Xue, Z.-Q. Li, Z. Zhang, and S. B. Zhang, Phys. Rev. B 66, 165412 (2002).

S. B. Zhang, J. Phys.: Condens. Matter 14, R881 (2002).

C. H. Park, S. B. Zhang, and S.-H. Wei, Phys. Rev. B 66, 073202 (2002).

A. Janotti and S.-H. Wei, Appl. Phys. Lett. 81, 3957 (2002).

A. Al-Yacoub, L. Bellaiche, and S.-H. Wei, Phys. Rev. Lett. 89, 057601 (2002).

Y. Yan, S. B. Zhang, and M. M. Al-Jassim, Phys. Rev. B 66 (Rapid Comm.), 201401 (2002).

I. G. Batyrev, A. G. Norman, S. B. Zhang, and S.-H. Wei, Phys. Rev. Lett. 90, 026102 (2003).

X. Luo, S. B. Zhang, and S.-H. Wei, Phys. Rev. Lett. 90, 026103 (2003).

S.-H. Wei, X. Nie, I. G. Batyrev, and S. B. Zhang, Phys. Rev. B 67, 165209 (2003).

A. Janotti, Su-Huai Wei, S. B. Zhang, Sarah Kurtz, and C. G. Van de Walle, Phys. Rev. B 67 (Rapid Comm.), 161201 (2003)

X. Luo, S. B. Zhang, and S.-H. Wei, Phys. Rev. B 67, 235305 (2003).

**PI Zhenyu Zhang**

"Dependence of surface strain on island geometry in embedded quantum-dot systems." J. X. Zhong, J. C. Wells, Q. Niu, and Z. Y. Zhang, Surf. Sci. Lett. (2003, accepted).

"Surface Phase Transitions Induced by Electron Mediated Adatom-Adatom Interaction." J. R. Shi, B. Wu, X. C. Xie, E. W. Plummer, and Z. Y. Zhang, Phys. Rev. Lett. (2003, accepted).

"Nanocrystal Formation via Bimodal Growth in Al(110) Homoepitaxy: True Upward Diffusion and the Role of Surface "Kinetic Traps," F. Buatier de Mongeot, R. Buzio, A.Molle, C. Boragno, U. Valbusa, W. G. Zhu, E. G. Wang, and Z. Y. Zhang, Phys. Rev. Lett. 91, 016102 (2003).

"Instability of Higher-Energy Phases in Simple and Transition Metals,". L. G. Wang, M. Sob, and Z. Y. Zhang, J. Phys. Chem. Solids 64, 863 (2003).

"Thin-Film Cliffhanger." M. G. Lagally and Z. Y. Zhang, Nature 417, 907 (2002). (News&Views).

"Fabrication and Structural Analysis of Al, Ga, and In Nanocluster Crystals." J. F. Jia, X. Liu, J. Z. Wang, J. L. Li, Q. K. Xue, Z. Q. Li, Z. Y. Zhang, and S. B. Zhang, Phys. Rev. B 66, 165412 (2002).

"Self-Assembly of Nanometer-scale Magnetic Dots with Narrow Size Distributions on an Insulating Substrate." Z. Gai, B. Wu, J. P. Piece, G. A. Farnan, D. J. Shu, M. Wang, Z. Y. Zhang, and J. Shen, Phys. Rev. Lett. 89, 235502 (2002).

"Island Shape Selection in Pt(111) Submonolayer Homoepitaxy with or without CO as an Adsorbate." J. Wu, E. G. Wang, K. Varga, B. G. Liu, S. T. Pantelides, and Z. Y. Zhang, Phys. Rev. Lett. 89, 146103 (2002).

"Atomic-Scale Imaging with a Charged AFM Tip." J. X. Zhong, Q. Niu, and Z. Y. Zhang, Surf. Sci. Lett. 516, L547 (2002).

"Decay Characteristics of Two-dimensional Islands on Strongly Anisotropic Surfaces." Y. G. Yao, P. Ebert, M. Z. Li, Z. Y. Zhang, and E. G. Wang, Phys. Rev. B (Rapid Comm.) 66, 041407 (2002).

"Apparent Anomalous Prefactor Enhancement for Surface Diffusion due to Surface Defects." X. R. Wang, X. D. Xiao, and Z. Y. Zhang, Surf. Sci. Lett. 512, L361 (2002).

"Novel Formation and Decay Mechanisms of Nanostructures on the Surface." E. G. Wang, B. G. Liu, J. Wu, M. Z. Li, Y. G. Yao, W. G. Zhu, J. X. Zhong, J. F. Wendelken, Q. Niu, and Z. Y. Zhang, Comp. Mater. Sci. 23, 1997 (2002).

"Energetics of Ge Addimers on the Si(100) and Ge(100) Surfaces: a Comparative Study," Q. M. Zhang QM, S. Y. Wu, and Z. Y. Zhang, Comp. Mater. Sci. 23, 48 (2002).

"Fidgety particles on surfaces: how do they jump, walk, group, and settle in virgin areas?" A. G. Naumovets and Z. Y. Zhang, Surf. Sci. 500, 414 (2002).

"Spontaneous Assembly of Perfectly Ordered Identical-size Nanocluster Arrays." J. L. Li, J. F. Jia, X. J. Liang, X. Liu, J. Z. Wang, Q. K. Xue, Z. Q. Li, J. S. Tse, Z. Y. Zhang, and S. B. Zhang, Phys. Rev. Lett. 88, 066101 (2002). (highlighted in Physical Review Focus, Nature, Science, etc.)

"Quantitative Determination of the Metastability of Flat Ag Overlayers on GaAs(110)." H. B. Yu, C. S. Jiang, P. Ebert, X. D. Wang, J. M. White, Q. Niu Q, Z. Y. Zhang, and C. K. Shih, Phys. Rev. Lett. 88, 016012 (2002).

**PI Alex Zunger**

R. Magri and Alex Zunger, "Effects of Interfacial Atomic Segregation and Intermixing on the Electronic Properties of InAs/GaSb Superlattices," Physical Rewiev B 65, 165302 (2002).

K. Kim, G.L. Hart and A. Zunger, "Negative Band Gap Bowing in Epitaxial InAs/GaAs Alloys and Predicted Band Offsets of the Strained Binaries and Alloys on Various Substrates," Applied Physics Letter 80, 3105 (2002).

K. Kim, P.R.C. Kent, A. Zunger and C. Gellar, "Atomistic Description of the Electronic Structure of InAs/GaAs Alloys and Superlattices," Physical Review B 66, 045208 (2002).

P.R.C. Kent, G. Hart and A. Zunger, "Biaxial strain-modified valence and conduction band offsets of zinc-blende GaN, GaP, GaAs, InN, InP, and InAs, and optical bowing of strained epitaxial InGaN alloys," Applied Physics Letters 81, 4377 (2002).

P.R.C. Kent, L. Bellaiche and A. Zunger, "Pseudopotential theory of dilute III-V nitrides," Semiconductor Science & Techonol. 17 851 (2002).

L.G. Wang and A. Zunger, "Phosphorus and sulphur doping of diamond" Physical Review B, Rapid Communications 66, 161202(R) (2002).

A. Zunger, L.G. Wang, G.L.W. Hart and M Sanati, "Obtaining Ising-like expansions for binary alloys from first principles," Modeling and Simulation in Materials Science and Engineering 10, 685 (2002).

L.G. Wang and A. Zunger, "Mono-doping, co-doping and cluster-doping in tetrahedral semiconductors," Physical Review Letters (in press).

L.G. Wang and A. Zunger, "Why are the 3d-5d compounds CuAu and NiPt stable, whereas the 3d-4d compounds CuAg and NiPd are not?" Physical Review B 67, 092103 (2003).

M. Sanati, L.G. Wang and A Zunger, "Adaptive crystal structures: CuAu and NiPt," Physical Review Letters 90, 045502 (2003).

P.R.C Kent and A. Zunger, "Failure of nitrogen cluster states to emerge into the bandgap of GaAsN with application of pressure," Applied Physics Lett 82 559 (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," Physical Review B, Rapid Communication 67, 161306(R) (2003).

L.W. Wang, M. Califano and A. Zunger, "Pseudopotential Theory of Auger Processes in CdSe Quantum Dots," Physical Review Letters (in press).

C. Persson and A. Zunger, "Deep nitrogen-induced valence and conduction band states in GaAsN," Phys. Rev. B (2003), in press.

C. Persson and A. Zunger, "s--d coupling in zinc-blende semiconductors," Phys. Rev. B (2003), in press.

**PI Piotr Zyla**

"Omega- Hyperon Decay Modes with the HyperCP Experiment at Fermilab," N. Solomey, Nucl. Phys. B (Proc. Suppl) 115 (2003) 54-57.