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Publications Resulting from Computations at NERSCAs Reported on the Allocation Year 2006 Request FormsOn their Allocation Year 2006 ERCAP Request Forms Principal Investigators reported 1,448 refereed publications based on research at NERSC for the preceding 12 months.A / B / C / D / E / F / G / H / I / J / K / L / M / N / O / P / R / S / T / V / W / Y / Z / PI Musa Ahmed Ndome H, Hochlaf M, "Ab initio investigations of the C3S+ cation and of its role during the reactions of C-3(+) ions against atomic sulfur", PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (7): 1568-1576 2005 Ben Houria A, Ben Lakhdar Z, Hochlaf M, et al., "Theoretical investigation of the SO2+ dication and the photo-double ionization spectrum of SO", JOURNAL OF CHEMICAL PHYSICS 122 (5): Art. No. 054303 FEB 1 2005 Hochlaf M, Pilcher-Clayton A, Eland JHD, "HCN2+ dication spectroscopy: theoretical and experimental investigations", CHEMICAL PHYSICS 309 (2-3): 291-301 MAR 14 2005 Eland JHD, Hochlaf M, King GC, et al., "Photo double ionization spectra of CO: comparison of theory with experiment", JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37 (15): 3197-3214 AUG 14 2004 PI Mowfak Al-Jassim Y. Yan, M.M. Al-Jassim, M.F. Chisholm, L. Boatner, S.J. Pennycook, and M. Oxley [1-100]/(11-22) twin boundaries in wurzite ZnO and group-III-nitrides Phys. Rev. B71, 041309(R) (2005) Y. Yan, G.D, Dalpin, M.M. Al-Jassim, and S.-H. Wei Energetics and electronic structure of stacking faults in ZnO Phys. Rev. B 70 , 193206 (2004) Y. Yan, M.M. Al-Jassim, and K.M. Jones Passivation of double-positioning twin boundaries in CdTe J. Appl. Phys. 96, 320 (2004). Y. Yan and M.M. Al-Jassim Inversion domain boundaries in ZnO: First-principles total-energy calculations Phys. Rev. B 69, 085204 (2004). PI Greg Aldering Garavini, G., et al. 2004, Spectroscopic Observations and Analysis of the Peculiar SN 1999aa, Astronomy & Astrophysics, 128, 387. Blanc, G., et al. 2004, Type Ia supernova rate at a redshift of 0.1, Astronomy & Astrophysics, 423, 881. Wood-Vasey, W.~M., Wang, L. and Aldering, G. 2004, Photometry of SN 2002ic and Implications for the Progenitor Mass-Loss History, Astrophysical Journal, 616, 339. Lidman, S., et al. 2005 Spectroscopic confirmation of high-redshift supernovae with the ESO VLT, Astronomy & Astrophysics, 430, 843. Nobili, S., et al. 2005 "Restframe I-band Hubble Diagram for Type Ia Supernovae up to Redshift z = 0.5," Astronomy & Astrophysics, 437, 789. Garavini, G., et al. 2005 "Spectroscopic Observations and Analysis of the Unusual Type Ia SN 1999ac," astro-ph/0507288, Astronomical Journal, accepted. Hook, I. M, et al. 2005 " Spectra of High-Redshift Type Ia Supernovae and a Comparison with their Low- Redshift Counterparts," Astronomical Journal, accepted PI Yoram Alhassid "The nuclear moment of inertia and spin distribution of nuclear
levels," Y. Alhassid, G.F. Bertsch, L. Fang and "Disordered systems with interactions: induced two-body ensembles and the Hartree-Fock approach," Y. Alhassid, H.A. Weidenmuler, and A. Wobst, Phys. Rev. B 72, 045318 (2005). PI Paul Alivisatos F. J. Ribeiro, J. B. Neaton, S. G. Louie, and M. L. Cohen, Mechanism for bias-assisted indium mass transport on carbon nanotube surfaces, Phys. Rev. B 72, 075302 (2005). J. B. Neaton, K. H. Khoo, C. Spataru, and S. G. Louie, Electronic transport and optical properties of carbon nanostructures from first principles, Comp. Phys. Comm. 169, 1 (2005). PI Thomas Antonsen Resonant heating of a cluster plasma by intense laser light, Thomas M. Antonsen, Jr., Toshihiro Taguchi, Ayush Gupta, John Palastro, and Howard M. Milchberg, Phys. Plasmas 12, 056703 (2005) Effective coupling of ultraintense laser pulse to funnel-mouthed plasma waveguides, Jianzhou Wu, James H. Cooley, Thomas M. Antonsen, Jr., and Howard M. Milchberg, Phys. Plasmas 12, 043105 (2005) PI Jonathan Arons A. Spitkovsky, J. Arons, 2004, "Time Dependence in Relativistic Collisionless Shocks: Theory of the Variable ``Wisps'' in the Crab Nebula", ApJ, 603, 669 O. Skjaeraasen, A. Melatos, A. Spitkovsky, "Particle-In-Cell Simulations of a Nonlinear Transverse Electromagnetic Wave in a Pulsar Wind Termination Shock," 2005, ApJ accepted, astro-ph/0508192 P. Demorest, R. Ramachandran, D.C. Backer, S. M. Ransom, V. Kaspi, J. Arons, A. Spitkovsky, 2004, "Orientations of Spin and Magnetic Dipole Axes of Pulsars in the J0737--3039 Binary Based on Polarimetry Observations at the Green Bank Telescope", ApJ, 615L, 137 V.M. Kaspi, S. M. Ransom, D.C. Backer, R. Ramachandran, P. Demorest, J. Arons, A. Spitkovsky, 2004, "Green Bank Telescope Observations of the Eclipse of Pulsar "A" in the Double Pulsar Binary PSR J0737-3039," ApJ, 613L, 137 PI Cynthia Atherton Rotman, D.A., C.S. Atherton, D.J. Bergmann, P.J. Cameron-Smith, C.C.Chuang, P.S. Connell, J.E. Dignon, A. Franz, K.E. Grant, D.E. Kinnison, C.R. Molenkamp, D.D. Proctor, J.R. Tannahill, 2004: IMPACT, the LLNL 3D global atmospheric chemical transport model for the combined troposphere and stratosphere: Model description and analysis of ozone and other trace gases, J. Geophys. Res., 109 doi:10.1029/2002JD003155. Marcy, T.P., D.W. Fahey, R.S. Gao, P.J. Popp, E.C. Richard, T.L. Thompson, K.H. Rosenlof, E.A. Ray, R.J. Salawitch, C.S. Atherton, D.J. Bergmann, B.A. Ridley, A.J. Weinheimer, M. Loewenstein, E.M. Weinstock, and M.J. Mahoney, 2004: Quantifying stratospheric ozone in the upper troposphere using in situ measurements of HCl, Science, 304, 261-265. PI Dmitri Babikov J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor and D. Babikov, Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy, J. Phys Chem. A 109, pp. 3501-3505, 2005. D. Babikov, Accuracy of gates in a quantum computer based on vibrational eigenstates, J. Chem. Phys. 121, pp. 7577-7585, 2004. D. Babikov, B. Kendrick, P. Zhang, and K. Morokuma, Cyclic-N3: II. Large geometric phase effects in the vibrational spectra, J. Chem. Phys. 122, pp. 44315-44335, 2005. D. Babikov, P. Zhang, and K. Morokuma, Cyclic-N3: PI Ferdinand Baer Fournier, A., Mark A. Taylor and Joseph J. Tribbia, 2004: The Spectral Element Atmospheric Model: High-resolution parallel computation and response to regional forcing. Mon. Wea. Rev., 132, 726-748. Wang, H., and G.-T. Yeh, 2005: A characteristic-based semi-Lagrangian method for hyperbolic systems of conservation laws. Chinese J. Atmos. Sci., (in English), Vol. 29, No. 1, 21-42. Fournier, 2005: ``Instantaneous wavelet energetic transfers between atmospheric blocking and local eddies,'' Journal of Climate, 13, 2151-2171. K. A. Maasch, R. J. Oglesby and A. Fournier, 2005: ``Barry Saltzman and the theory of climate,'' J. Climate, 13, 2141-2150. J. M. Dennis, A. Fournier, W. Spotz, A. St.-Cyr, M. Taylor, S. J. Thomas and H. Tufo, 2005: ``High resolution mesh convergence properties and parallel efficiency of a spectral element atmospheric dynamical core,'' International Journal of High-Performance Computing Applications, accepted. Rousseau, A., R.Temam and J. Tribbia, 2004: Boundary layers in an ocean related system. J. Scientific Comp., 21, 405 432. Dubois, T., F. Jauberteau, R. Temam and J. Tribbia, 2005: Multilevel schemes for the shallow water equations. J. Comp. Phys., 207, 660-694. Ji, L., J. Chen, D. Zhang, and H. Wang, 2005: Review on some numerical aspects of the dynamic framework of NWP model. Chinese J. Atmos. Sci., (in Chinese), 29, 120-130. Rousseau, A., R.Temam and J. Tribbia, 2004: Boundary conditions for an ocean related system with a small parameter. Contemporary Mathematics, 371, 231-263. PI Mark Baertschy David Cardoza, Mark Baertschy, and Thomas Weinacht; "Interpreting Closed-Loop Learning Control of Molecular Fragmentation in Terms of Wave Packet Dynamics and Enhanced Molecular Ionization"; Journal of Chemical Physics}, 123, 074315. David Cardoza, Mark Baertschy, and Thomas Weinacht; "Understanding learning control of molecular fragmentation"; Chemical Physics Letters, 411, 311-315. Florian Langhojer, David Cardoza, Mark Baertschy, and Thomas Weinacht; "Gaining mechanistic insight from closed loop learning control: The importance of basis in searching the phase space"; Journal of Chemical Physics, 122, 014102. C.W. McCurdy, M. Baertschy and T.N. Rescigno; "Solving the three-body Coulomb breakup problem using exterior complex scaling"; Journal of Physics B, 37, No 17, R137-R187. PI David Bailey David H. Bailey, "High-Precision Arithmetic in Scientific Computation", Computing in Science and Engineering, May/June, 2005, pg 54-61; LBNL-57487. David H. Bailey and Michal Misiurewicz, "A Strong Hot Spot Theorem", Proceedings to the American Mathematical Society, to appear, 2005; LBNL-53656 Journal. David H. Bailey and Jonathan M. Borwein, "Experimental Mathematics: Examples, Methods and Implications", Notices of the American Mathematical Society, May 2005; LBNL-57490. David H. Bailey, "Review of The Siam 100-Digit Challenge: A Study in High-Accuracy Numerical Computing", Bulletin of the American Mathematical Society, to appear, 2005. David H. Bailey and Alexei M. Frolov, "Positron annihilation in the bipositronium Ps sub Thomas H. Dunigan, Jr., Jeffrey S. Vetter, James B. White III, and Patrick H. Worley, Performance Evaluation of the Cray X1 Distributed Shared Memory Architecture, IEEE Micro (in press). PI Ramesh Balakrishnan Balakrishnan, R., "An approach to entropy consistency in second-order hydrodynamic equations", Journal of Fluid Mechanics, Vol. 503, Cambridge University Press, pp. 201 - 245, March 25, 2004. Agarwal, R. K., Yun, K. Y., and Balakrishnan, R., "Beyond navier-stokes: burnett equations for flow simulations in the continuum-transition regime", Annual Review of Computational Physics, Vol. IX, Edited by Dietrich Stauffer, World Scientific Press, pp. 211-251, 2001. Agarwal, R. K., Yun, K. Y., and Balakrishnan, R., "Beyond Navier-Stokes: Burnett equations for flows in the continuum-transition regime", Physics of Fluids, Vol. 13, No. 10, American Institute of Physics, pp. 3061 - 3085, October 2001. Balakrishnan, R., Agarwal, R. K., and Yun, K. Y.,"BGK-Burnett Equations for Flows in the Continuum--Transition Regime", Journal of Thermophysics and Heat Transfer, American Institute of Aeronautics and Astronautics, Vol. 13, No. 4, pp. 397-410, October - December, 1999. Yun, K. Y., Agarwal, R. K., and Balakrishnan, R., "Augmented Burnett and Bhatnagar-Gross-Krook Burnett Equations for Hypersonic Flow", Journal of Thermophysics and Heat Transfer, American Institute of Aeronautics and Astronautics, Vol. 12, No. 3, pp. 328-335, July-September, 1998. PI Perla Balbuena Y. Wang and P. B. Balbuena, "Design of Oxygen Reduction Bimetallic Catalysts: Ab initio-Derived Thermodynamic Guidelines, J. Phys. Chem. B. Letter, accepted for publication. J. M. Seminario, L. A. Agapito, L. Yan, and P. B. Balbuena, "Density Functional Theory Study of Adsorption of OOH on Pt-Based Bimetallic Clusters Alloyed with Cr, Co, and Ni, Chem. Phys. Lett., 410, 275-281, (2005). Y. Wang and P. B. Balbuena, "Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2, J. Chem. Theory and Comp., accepted for publication. Z. Gu and P. B. Balbuena, "Structural characterization of Pt nanoclusters deposited on graphite: Effects of substrate and surrounding medium, Cat. Today, 105, 152-161 (2005). S. R. Calvo and P. B. Balbuena, "Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters, Surf. Sci, 581, 213-224, (2005). Y. Wang and P. B. Balbuena, "Ab initio Molecular Dynamics Simulations of the Oxygen Reduction Reaction on a Pt(111) Surface in the Presence of Hydrated Hydronium (H3O) (H2O)2: Direct or Series Pathway?, J. Phys.Chem, accepted for publication. P. B. Balbuena, E. J. Lamas, and Y. Wang "Molecular modeling studies of polymer electrolytes for power sources, Electrochimica Acta, 50, 3788-3795 (2005). P. B. Balbuena, D. Altomare, N. Vadlamani, S. Bingi, L. A. Agapito, and J. M. Seminario, "Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni, J. Phys. Chem. A, 108, 6378, (2004). S. Calvo, D. S. Mainardi, A. P. J. Jansen, J. J. Lukkien, and P. B. Balbuena, "Test of a Mechanism for O2 Electroreduction on Pt(111) via Dynamic Monte Carlo Simulations", in Power Sources Modeling, R. G. Jungst, J. W. Weidner, B. W. Liaw, and K. Nechev , Eds., Pennington, NJ, in press, 2005. PI Arun Bansil S. Sahrakorpi, M. Lindroos, R.S. Markiewicz, and A. Bansil, "Evolution of Mid-gap States and Residual 3-Dimensionality in La2-xSrxCuO4", in press, Physical Review Letters (2005). A. Bansil, M. Lindroos, S. Sahrakorpi and R. S. Markiewicz: "Influence of the Third Dimension of Quasi-two-dimensional Cuprate Superconductors on Angle-resolved Photoemission Spectra", Physical Review B 71, Brief Reports, 012503 (2005). M. Lindroos, S. Sahrakorpi, V. Arpiainen, R.S. Markiewicz, and A. Bansil, "Role of kz-dispersion in Photoemission from Quasi-2D Cuprates", in press, Journal of Physics and Chemistry of Solids (2005). R.S. Markiewicz, S. Sahrakorpi, M. Lindroos, Hsin Lin, and A. Bansil, "One-band Tight-binding Model Parametrization of the High-Tc Cuprates, Including the Effect of kz-dispersion", Physical Review B 72, 054519 (2005). A. Bansil, M. Lindroos, S. Sahrakorpi, and R.S. Markiewicz, "Role of Site Selectivity, Dimensionality, and Strong Correlations in Angle-resolved Photoemission from Cuprate Superconductors", Focus Issue: Focus on Photoemission and Electronic Structure, commemorating Einstein 1905 explanation of the Photoelectric Effect, New Journal of Physics 7, 140 (2005). S. Sahrakorpi, M. Lindroos, and A. Bansil, "Site and Orbital Selectivity Properties of Angle-resolved Photoemission from the Cuprates", in press, Journal of Physics and Chemistry of Solids (2005). Y. -D. Chuang, A. D. Gromko, A.V. Fedorov, Y. Aiura, K. Oka, Yoichi Ando, M. Lindroos, R. S. Markiewicz, A. Bansil and D.S. Dessau, "Bilayer Splitting and Coherence Effects in Optimal and Underdoped Bi_2Sr_2CaCu_2O_(8 \delta)", Phys. Rev. B 69, 094515 (2004). M. Lindroos, R.S. Markiewicz, and A. Bansil, "Special Photon Energies for Extracting the Bosonic Spectral Function Mediating Superconductivity in Bi2212 via ARPES", Phys. Rev. B 69, 140505 (2004). A. Bansil, R.S. Markiewicz, C. Kusko, M. Lindroos, and Yinwan Li, P. A. Montano, J.F. Mitchell, B. Barbiellini, P. E. Mijnarends, S. Kaprzyk and A. Bansil, "Temperature dependent orbital degree of freedom in a bilayer manganite by magnetic Compton scattering", Phys. Rev. Lett. 93, 207206 (2004). A.B. Denison, R. Meulenberg, S.W.H. Eijt, A. Van Veen, P.E. Mijnarends, B. Barbiellini, A. Bansil, C. Fischer, M.H. Weber, K.G. Lynn, "Radial Electron Momentum Densities of Colloidal CdSe Nanocrystals Determined by Positron Beam Analysis", Mat. Sci. Forum 445-446, 395 (2004). X. Zuo, B. Barbiellini and C. Vittoria, "Calculation of exchange constants in manganese ferrite (MnFe2O4)", Journal of Magnetism and Magnetic Materials 272-276, 306 (2004). B. Barbiellini, A. Bansil, "Dyson Orbitals, Quasi-Particle effects and Compton scattering", J. Phys. Chem. 65, 2031 (2004). A. Bansil , D. Nissenbaum, B. Barbiellini, R. Saniz, "Electron correlations, spontaneous magnetization and momentum density in quantum dots", J. Phys. Chem. Solids 65, 2005 (2004). Pedro A. Montano, Yinwan Li, J. F. Mitchell, B. Barbiellini, P.E. Mijnarends, S. Kaprzyk, and A. Bansil, "Inelastic Magnetic X-Ray Scattering from Highly Correlated Electron Systems: La1.2Sr1.8Mn2O7, La0.7Sr0.3MnO3 and Fe3O4", J. Phys. Chem. Solids 65, 1999 (2004). B. Barbiellini, P. E. Mijnarends, S. Kaprzyk, A. Bansil, Yinwan Li, J.F. Mitchell, P. A. Montano, "Extracting d-orbital occupancy from magnetic Compton scattering in bilayer manganites", Submitted to J. Phys. Chem. Solids (2005). B. Barbiellini, A. Bansil, "A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory", Submitted to J. Phys. Chem. Solids (2005). PI Edward Baron C. Fransson, P. M. Challis, R. A. Chevalier, A. V. Filippenko, R. P. Kirshner, C. Kozma, D. C. Leonard, T. Matheson, E. Baron, P. Garnavich, B. Leibundgut, P. Lundqvist, R. McCray, N. Panagia, M. M. Phillips, C. S. J. Pun, B. Schmidt, G. Sonneborn, N. B. Suntzeff, L. Wang, and J. C. Wheeler, Hubble Space Telescope and Ground-Based Observations of SN 1993J and SN 1998S: CNO Processing in the Progenitors, Ap. J., (2004), 622, 991--1007. D. Kasen and T. Plewa, "Spectral Signatures of Gravitationally Confined Thermonuclear Supernova Explosions, 2005, ApJ, 21, L41 PI Don Batchelor "Integrated Simulation of Fusion Plasmas", D. B. Batchelor, Physics Today, (February, 2005) "Nonthermal Particle and Full-Wave Diffraction Effects on Heating and Current Drive in the ICRF and LHRF Regimes", J. C. Wright, L.A. Berry, P.T. Bonoli, et.al., to be published in Nucl. Fusion 45 (2005). "Monte-Carlo orbit/full wave simulation of ion cyclotron resonance frequency wave damping on resonant ions in tokamaks" M. Choi, V.S. Chan, R.I. Pinsker, S.C. Chiu, W.W. Heidbrink, Phys. Plasmas 12 072505 (2005). "Electron Bernstein Wave-Bootstrap Current Synergy in NSTX", R.W. Harvey and G.Taylor, Phys. of Plasmas 12, 052509 (2005). "Integrated Modeling of the Current Profile in Steady-State and Hybrid ITER Scenarios", W.A. Houlberg, C. Gormezano, J.F. Artaud, E. Barbato, V. Basiuk, A. Becoulet, P. Bonoli, R.V. Budny, L.G. Eriksson, D. Farina, Yu. Gribov, R.W. Harvey, J. Hobirk, F. Imbeaux, C.E. Kessel, V. Leonov, M. Murakami, A.Polevoi, E. Poli, R. Prater, H. St. John, F. Volpe, E. Westerhof, A. Zvonkov, to be published in Nucl. Fusion (2005) "Progress Towards High Performance Plasmas in the National Spherical Torus Experiment (NSTX)," S.M. Kaye, ....,R. Harvey,..., to appear in Nucl. Fusion (2005). "Dynamo free plasma in the Reversed Field Pinch: Advances in Understanding the RFP High Confinement Mode", J.K. Anderson, J. Adney, A. Almagri, A. Blair,.....,R.W. Harvey,...., Physics of Plasmas 12, 056118 (2005). "Efficient generation of non-inductive, off-axis, Ohkawa current, driven by electron Bernstein waves in high beta, spherical torus plasmas", G. Taylor, P.C. Efthimion, C.E. Kessel, R.W. Harvey, A.P. Smirnov, N.M. Ershov, M.D. Carter, C.B. Forest, , Phys. of Plasmas 11, 4733 (2004). PI Victor Batista J. Phys. Chem. B 108, 6745-6749, 2004 Model Study of Coherent-Control of the Femtosecond Primary Event of Vision, by Samuel C. Flores and Victor S. Batista. Biophys. J., 87(5), 2931-2941, 2004 QM/MM Study of Energy Storage and Molecular Rearrangements due to the Primary Event in Vision, by Jose A. Gascon and Victor S. Batista. J. Chem. Phys., 121,1676-1680, 2004 Quantum Tunneling in Multidimensional Systems: A Matching-Pursuit Description, by Yinghua Wu and Victor S. Batista. Photosynthesis: Fundamental Aspects to Global Perspectives, vol. 1, (D.
Bruce and A. van der Est, ed.) Allen Press Inc., J. Chem. Phys., 122, 64102, 2005 Matching-Pursuit J. Chem. Phys., 122, 154709, 2005 (Also, selected for the May 2005 issue of the Virtual Journal of Ultrafast Science ) Model Study of Coherent Quantum Dynamics of Hole States in Functionalized Semiconductor Nanostructures, by Luis G.C. Rego, Sabas G. Abuabara and Victor S. Batista. J. Chem. Phys., 122, 084111, 2005 Is the Filinov integral conditioning technique useful in semiclassical IVR methods?, Michael Spanner, Victor S. Batista and Paul Brumer. Quant. Inform. Compu., 5, 318-334, 2005 Coherent Optical Control of Electronic Excitations in Functionalized Semiconductor Nanostructures, Luis G.C. Rego, Sabas G. Abuabara and Victor S. Batista. J Chem. Theor. Comput., 1, 674-685, 2005 QM/MM Study of the NMR Spectroscopy of the Retinylidene Chromophore in Visual Rhodopsin, by Jose A. Gascon, Eduardo M. Sproviero and Victor S. Batista. J. Chem. Phys., 122, 114114, 2005 Matching-Pursuit J. Am. Chem. Soc. submitted, 2005. Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors, by Sabas G. Abuabara, Luis G.C. Rego and Victor S. Batista. J. Phys. Chem. B 108, 6745-6749, 2004 Model Study of Coherent-Control of the Femtosecond Primary Event of Vision, by Samuel C. Flores and Victor S. Batista. Biophys. J., 87(5), 2931-2941, 2004 QM/MM Study of Energy Storage and Molecular Rearrangements due to the Primary Event in Vision, by Jose A. Gascon and Victor S. Batista. J. Chem. Phys., 121,1676-1680, 2004 Quantum Tunneling in Multidimensional Systems: A Matching-Pursuit Description, by Yinghua Wu and Victor S. Batista. J. Chem. Phys., 122, 64102, 2005 Matching-Pursuit J. Chem. Phys., 122, 154709, 2005 (Also, selected for the May 2005 issue of the Virtual Journal of Ultrafast Science ) Model Study of Coherent Quantum Dynamics of Hole States in Functionalized Semiconductor Nanostructures, by Luis G.C. Rego, Sabas G. Abuabara and Victor S. Batista. Quant. Inform. Compu., 5, 318-334, 2005 Coherent Optical Control of Electronic Excitations in Functionalized Semiconductor Nanostructures, Luis G.C. Rego, Sabas G. Abuabara and Victor S. Batista. J. Chem. Theor. Comput., 1, 674-685, 2005 QM/MM Study of the NMR Spectroscopy of the Retinylidene Chromophore in Visual Rhodopsin, by Jose A. Gascon, Eduardo M. Sproviero and Victor S. Batista. J. Chem. Phys., 122, 114114, 2005 Matching-Pursuit J. Am. Chem. Soc. submitted, 2005. Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors, by Sabas G. Abuabara, Luis G.C. Rego and Victor S. Batista. J. Chem. Theor. Comput., submitted, 2005. A self-consistent space-domain decomposition method for QM/MM computations of protein electrostatic potentials, by Jose A. Gascon, Siegfried S.F. Leung, Enrique R. Batista and Victor S. Batista. Acc. Chem. Res., submitted, 2005. Molecular Rearrangements and Spectroscopic Changes due to the Primary Photochemical Event in Rhodopsin, by Jose A. Gascon, Eduardo M. Sproviero and Victor S. Batista. PI Marco Battaglia M. Battaglia and M. Peskin, The Role of the ILC in the Study of Cosmic Dark Matter, to appear in the Proceedings of the Intl. Workshop on Physics and Detectors at the Linear Collider, LCWS05, Stanford, May 2005 M. Battaglia et al., Monolithic CMOS Pixel R&D for the ILC at LBNL, to appear in the Proceedings of the Intl. Workshop on Physics and Detectors at the Linear Collider, LCWS05, Stanford, May 2005 PI John Bell J. B. Bell, M. S. Day, I. G. Shepherd, M. Johnson, R. K. Cheng, J. F. Grcar, V. E. Beckner, M. J. Lijewski, "Numerical Simulation of a Laboratory-Scale Turbulent V-flame", Proc. Natl. Acad. Sci. USA, 102(29):10006-10011, 2005. P. Schwartz, M. Barad, P. Colella, T. J. Ligocki, "A Cartesian grid embedded boundary method for the heat equation and Poisson's equation in three dimensions", LBNL report LBNL-56607, to appear, J. Comput. Phys., 2005. D. F. Martin, P. Colella, M. Anghel, F. Alexander, "Adaptive mesh refinement for multiscale nonequilibrium physics", Comp. Sci. Eng., 7(3):24-31, 2005. R. K. Crockett, P. Colella, R. Fisher, R. I. Klein, C. F. McKee, "An unsplit, cell-centered Godunov method for ideal MHD", J. Comput. Phys., 203:422-448, 2005. J. B. Bell, M. S. Day, and J. F. Grcar, M. J. Lijewski, "Stochastic Algorithms for the Analysis of Numerical Flame Simulations", J. Comp. Phys., 202:262-280, 2004. R. Samtaney, P. Colella, S. C. Jardin, D. F. Martin, "3D adaptive mesh refinement simulations of pellet injection in tokamaks", Comp. Phys. Commun., 164:220-228, 2004. J. B. Bell, M. S. Day, C. A. Rendleman, S. E. Woosley, and M. A. Zingale,
"Direct Numerical Simulations of J. L. Vay, P. Colella, J. W. Kwan, P. McCorquodale, D. B. Serafini, A. Friedman, D. P. Grote, G. Westenskow, J. C. Adam, A. Heron, I. Haber, "Application of adaptive mesh refinement to particle-in-cell simulations of plasmas and beams", Physics of Plasmas, 11:2928-2934, 2004. M. S. Day, J. B. Bell, J. F. Grcar, V. E. Beckner, "Numerical Control of 3D Turbulent Premixed Flame Simulations", 20th International Colloquium on the Dynamics of Explosions and Reactive Systems, July 31-August 5, 2005. P. McCorquodale, P. Colella, G. Balls, S. B. Baden, "A scalable parallel Poisson solver with infinite domain boundary conditions", Proceedings of the 7th Workshop on High Performance Scientific and Engineering Computing, June 14-17, 2005. M. Zingale, S. E. Woosley, C.A. Rendleman, M. S. Day, and J. B. Bell, "Three-dimensional Numerical Simulations of Rayleigh-Taylor Unstable Flames in Type Ia Supernovae", accepted, Astrophys. J., 2005. J. F. Grcar, P. Glarborg, J. B. Bell, M. S. Day, A. Loren, and A. D. Jenson, "Effects of Mixing on Ammonia Oxidation in Combustion Environments at Intermediate Temperatures", Proc. Combust. Inst., 30:1193-1200, 2004.[4] PI Roy Benedek Dopant-induced stabilization of rhombohedral LiMnO2 against Jahn-Teller distortion - art. no. 134111 Prasad, R;Benedek, R;Thackeray, MM PHYSICAL REVIEW B, APR 2005, 7113, 13, pp. 4111-4111 PI Amitava Bhattacharjee A. Bhattacharjee, K. Germaschewski, and C.S. Ng, Current singularities: Drivers of impulsive reconnection, Phys. Plasmas 12, 042305 (2005) K. Germaschewski, A. Bhattacharjee, R. Grauer, D. Keyes, and B. Smith, Using Krylov-Schwarz methods in an adaptive mesh refinement environment in: Adaptive Mesh Refinement - Theory and Applications, Series : Lecture Notes in Computational Science and Engineering , Vol. 41 (2005) Plewa, Tomasz; Linde, Timur; Weirs, V. Gregory (Eds.) PI Julian Borrill P.R.Meinhold et al "A Map of the Cosmic Microwave Background from the BEAST Experiment," Ap.J.Sup. 158, 101-108 (2005) I.O'Dwyer et al "The CMB Power Spectrum from the Background Emission Anisotropy Scanning Telescope (BEAST) Experiment," Ap.J.Sup. 158, 93-100 (2005) J.Meja et al, "Galactic foreground contribution to the BEAST CMB Anisotropy Maps" Ap.J.Sup. 158, 109-117 (2005) I.J.O'Dwyer et al "Bayesian Power Spectrum Analysis of the First-Year WMAP data," Ap.J. 617, L99-102 (2004) H.K.Eriksen et al "Power spectrum estimation from high-resolution maps by Gibbs sampling," Ap.J.Sup. 155, 227-241 (2004) PI Marcia Branstetter Branstetter, M.L., David J. Erickson III, and Robert Oglesby, "Spatial resolution impacts on the magnitude and variability of continental runoff in the CCSM3 control simulation", submitted to Journal of Geophysical Research-Atmospheres, 2005. PI Dmitry Budker A. T. Nguyen, D. Budker, S. K. Lamoreaux, and J. R. Torgerson, Sensitive search for the temporal variation of the fine structure constant using radio-frequency E1 transitions in atomic dysprosium, Phys. Rev. A 69, 022105 (2004) D. Budker, L. Hollberg, D. F. Kimball, J. Kitching, S. Pustelny, and V. V. Yashchuk, Investigation of microwave transitions and nonlinear magneto-optical rotation in anti-relaxation-coated cells, Phys. Rev. A 71, 012903 (2005); E. B. Alexandrov, M. Auzinsh, D. Budker, D. F. Kimball, S. M. Rochester, and V. V. Yashchuk, Dynamic effects in nonlinear magneto-optics of atoms and molecules; in a Special Issue of JOSA B on Nonlinear and Integrated Magneto-Optics; JOSA B 22(1), 7-20 (2005); D. Budker and S. M. Rochester, A relation between electromagnetically induced absorption resonances and nonlinear magneto-optics in Lambda-systems, Phys. Rev. A 70, 025804 (2004); M. Auzinsh, D. Budker D. F. Kimball, S. M. Rochester, J. E. Stalnaker, A. O. Sushkov, and V. V. Yashchuk, Can a quantum nondemolition measurement improve the sensitivity of an atomic magnetometer? Phys. Rev. Lett. 93(17), 173002 (2004); PI Vasily Bulatov V. V. Bulatov, W. Cai, J. Fier, M. Hiratani, T. Pierce, M. Tang, M. Rhee, K. Yates, A. Arsenlis, Scalable line dynamics of ParaDiS, Supercomputing 2004, p.19. J. Marian, W. Cai and Vasily V. Bulatov, Dynamic Transitions in Dislocation Motion: from smooth to rough to twinning, Nature Materials, 3, 158 (2004). M. Hiratani, and V.V. Bulatov "Solid Solution Hardening by Point-like Obstacles of Different Kinds", Phil. Mag. Lett. 2004, v 84, n 7, p 461-470 M. Hiratani, and V.V. Bulatov "Dynamical Effects on Dislocation Glide
through Weak Obstacles", 2005 MRS spring meeting proceeding, W. Cai, V. V. Bulatov, J. Chang, J. Li, and S. Yip, Dislocation Core Effects on Mobility, in F. R. N. Nabarro and J. P. Hirth, ed. Dislocations in Solids, North-Holland Pub. vol. 12, p. 1 (2004). Ju Li, Cai-Zhuang Wang, Jin-Peng Chang, Wei Cai, Vasily V. Bulatov, Kai-Ming Ho, Sidney Yip, Core energy and Peierls stress of a screw dislocation in bcc molybdenum: A periodic-cell tight-binding study, Phys. Rev. B, 70 104113 (2004). N. Sekimura, K. Morishita, E. Kuramoto, N. Soneda, T. Okita, and M. Hiratani Theory and Modeling of Radiation Damange Processees in Materials, J. Plasma and Fusion Research (Japan), 2004, v 80, n 3, p228-235 N. Soneda, T. Okita, K. Morishita, E. Kuramoto, M. Hiratani, and N. Sekimura
How Can We Bridge the Multiple Timescale Models of Radiation Damage Processes?
, J. Plasma and Fusion Research ( E. Kuramoto, M. Hiratani, T. Okita, K. Morishita, N. Sekimura, and N. Soneda
How Can We Bridge the Multiple Lengthscale Models of Radiation Damage
Processes? , J. Plasma and Fusion Research ( PI Philip Cameron-Smith Lamarque, J.-F., P. Cameron-Smith, and 18 other authors, "Assessing Nitrogen Deposition and Carbon Cycle Feedback using a Multi-Model approach. Part 1: Analysis of Nitrogen Deposition", J.G.R. Atmospheres, accepted 2005. Lamarque, J.-F., J. T. Kiehl, P. G. Hess, W. D. Collins, L. K. Emmons, P. Ginoux, C. Luo, and X. X. Tie (2005), Response of a coupled chemistryclimate model to changes in aerosol emissions: Global impact on the hydrological cycle and the tropospheric burdens of OH, ozone, and NOx, Geophys. Res. Lett., 32, L16809, doi:10.1029/2005GL023419. PI Andrew Canning Scaling first-principles plane-wave codes to thousands of processors A. Canning and D. Raczkowski, Computer Physics Communications, Vol 169, p449, (2005 Non-free-electron momentum- and thickness-dependent evolution of quantum
well states in the Cu/Co/Cu(001) system Comparison of Nonlinear Conjugate-Gradient Methods for Computing the Electronic Properties of Nanostructure Architectures S. Tomov, J. Langou, A. Canning, L-W Wang and J. Dongarra, Proceedings of International Conference on Computer Science CNST05 Atlanta, May 2005. Conjugate-Gradient Eigenvalue Solvers in Computing Electronic Properties of Nanostructure Architectures S. Tomov, J. Langou, A. Canning, L-W Wang and J. Dongarra, to appear in Technology Computer Aided Design: The International Journal of Computational Science and Engineering (IJCSE) Special Issue on Computational Methods and Techniques for Nanoscale (2005) LBNL-58574 X. Cartoixa, L.W. Wang, "Microscopic dieletric response functions in semiconductor quantum dots", Phys. Rev. Lett. 94, 236804 (2005) PI Paola Cessi Gallego, B. and P. Cessi and J.C.McWilliams, 2004. The Antarctic Circumpolar Current in equilibrium. J. Phys. Oceanogr., 34, 1571-1587. Cessi, P. and M. Fantini, 2004. The eddy-driven thermocline. J. Phys. Oceanogr., 34, 2642-2658. PI Yuen-Dat Chen B. Aharmim et al. (the SNO Collaboration), Electron Energy Spectra, Fluxes, and Day-Night Asymmetries of 8B Solar Neutrinos from the 391-Day Salt Phase SNO Data Set, submitted to Phys. Rev. C, arXiv:nucl-ex/0502021 (2005) B. Aharmim et al. (the SNO Collaboration), Electron Antineutrino Search at
the S.N. Ahmed et al. (the SNO Collaboration), Measurement of the Total Active
8B Solar Neutrino Flux at the PI Choong-Seock Chang S. Hahn, G. Park, C. S. Chang, C. K. Choi, "Diffusion in a two dimensional anisotropic web map by extrinsic noise applied to the intrinsically perturbed quantity," Phys. Rev. E 69, 017202 (2004). R. Maingi, C. S. Chang, Seunghoe Ku, etc, "Effect of gas fueling location on H-mode Access in NSTX," Plasma Phys. Cont. Fusion 46, A305-A313 (2004). H. Weitzner and C. S, Chang, Phys. Plasmas 11, 3060 (2004). C. S. Chang, Seunghoe Ku, and H. Weitzner, "Numerical study of neoclassical plasma pedestal in a tokamak geometry," Phys. Plasmas APS Invited Issue 11, 2649 (2004). S.H. Ku and C. S. Chang, "Property of an X-point generated velocity space hole in a diverted tokamak plasma edge," Phys. Plasmas 11, 5626 (2004). Harold Weitzner and C.S. Chang, "Extension of adiabatic invariant theory for a charged particle," Phys. Plasmas 12, 012106 (2005). S. Hahn, S.H. Ku, and C.S. Chang, "Wall striking of ion orbits induced by fast transport of pedestal plasma over an electrostic potential hill in a tokamak plasma edge," Phys. Plasmas, Accepted (2005). Hoyul Baik and C.S. Chang, "Poloiization drift in a sheared electric field," Phys. Plasmas, submitted. H. Strauss, A. Pletzer, W. Park, S. Jardin, J. Breslau, L. Sugiyama, E0V0 MHD simulations with resistive wall and magnetic separatrix, E0\3 Comp. Phys. Comm. 164, 40 (2004) PI James Chelikowski L. Kronik, M. Jain, and J.R. Chelikowsky: Electronic structure and spin-polarization of MnGaP, Applied Phys. Lett. 85, 2014 (2004). G. Nesher, L. Kronik and J.R. Chelikowsky: Ab initio absorption spectra of Ge nanocrystals, Phys. Rev. B 71, 035344 (2005). X. Huang, E. Lindgren and J.R. Chelikowsky: Surface passivation method for semiconductor nanostructures, Phys. Rev. B 71, 165328 (2005). S. Li, M.M.G. Alemany, and J.R. Chelikowsky: Ab initio calculations of the photoelectron spectra of transition metal clusters, Phys. Rev. B 71, 165433 (2005). M.L. Tiago and J.R. Chelikowsky: First-principles GW-BSE excitations in organic molecules, Solid State Comm. (in press). X. Huang, A. Makmal, J. R. Chelikowsky, and L. Kronik: Size dependent spintronic properties of dilute magnetic semiconductor nanocrystals, Phys. Rev. Lett. 94, 236801 (2005) E. Ko, M.M.G. Alemany, J. J. Derby and J.R. Chelikowsky: Ab Initio Simulations of Non-Stoichiometric Cd_x Te_1-x Liquids,'' J. Chem. Phys. (in press). C. Bekas, Y. Saad, M.L. Tiago and J.R. Chelikowsky: Computing Charge Densities with Partially Reorthogonalized Lanczos, Comp. Phys. Commun. (in press). M. Lopez del Puerto, M.L. Tiago, I. Vasiliev and J.R. Chelikowsky: Real Space Pseudopotential Calculations of the Ground State and Excited State Properties of the Water Molecule, Phys. Rev. A (in press.) PI Jacqueline Chen E. R. Hawkes and J. H. Chen, "Direct Numerical Simulation of Hydrogen Enriched Lean Premixed Methane/Air Flames," Combust. Flame, 138: 242-258. (2004). E. R. Hawkes and J. H. Chen, "Evaluation of Models for Flame Stretch in the Thin Reaction Zones Regime," Proceedings of the Combustion Institute, 30, pp. 647-655. (2004). J. C. Sutherland, P. J. Smith, and J. H. Chen, "Quantification of Differential Diffusion in Nonpremixed Systems," to appear in Combust. Theory and Modeling, (2005). R. Sankaran, H. G. Im, E. R. Hawkes, and J. H. Chen, "The Effects of Nonuniform Temperature Distribution on the Ignition of a Lean Homogeneous Hydrogen-Air Mixture," Proceedings of the Combustion Institute, 30, pp. 875-882. (2004). R. Seiser, J. H. Frank, S. Liu, J. H. Chen, R. J. Sigurdsson, and K. Seshadri, "Ignition of Hydrogen in Unsteady Nonpremixed Flows," Proceedings of the Combustion Institute, 30, pp. 423-430. (2004). PI Liu Chen "Role of nonlinear toroidal coupling in electron temperature gradient turbulence", Z. Lin, L. Chen and F. Zonca; Physics of Plasmas, 12 (2005). "A gyrokinetic electron and fully kinetic ion plasma simulation model", Y. Lin, X. Wang, Z. Lin, and L. Chen; Plasma Phys. Control. Fusion, 47 (2005). "Calculating the Thermal Structure of Solar Active Region in Three Dimension", Y. Mok, Z. Mikic, R. Lionello, and J. Linker, Astrophys. J., 621 (2005). PI Yang Chen Y. Chen and S.E. Parker, "A delta-f particle method for gyrokinetic simulaitons with kinetic electrons and electromagnetic perturbations," J. Comp. Phys. 189 (2003) 463-475 S.T. Jones and S.E. Parker,"Including electron inertia without advancing electron flow," Journal of Computational Physics 191(2003) 322-327 Srinath Vadlamani, Scott E. Parker, Yang Chen and Charlson Kim, ``The particle-continuum method: an algorithmic unification of particle-in-cell and continuum methods,'' Computer Physics Communications, 164, Issue 1-3, 1-15 Dec., 2004. "Hybrid Kinetic-MHD simulation in general geometry," C.Kim, C.R. Sovenic and S.E. Parker, Comp. Phys. Comm., Vol. 164, p. 448 (2004). "Modeling of field-aligned electron bursts by dispersive Alfven waves in the dayside auroral region," Y.J. Su, S.T. Jones, R.E. Ergun and S.E. Parker, J. Geophysical Research}, Vol. 109, p. A11201 (2004). "Electromagnetic gyrokinetic simulations," S. Parker,Y. Chen, W.~Wan, B.I.~Cohen, W.M.~Nevins, Phys. Plasmas., Vol. 11, p. 2494 (2004). PI Hai-Ping Cheng First-principles investigation of one monolayer of C60 on h-BN/Ni(111), Jingguang Che and Hai-Ping Cheng, Phys. Rev. B (accepted). Energy Transfer in the Nanostar: The Role of Coulombic Coupling and Dynamics Wilfredo Ortiz,Brent P. Krueger, Valeria D. Kleiman, Jeffrey L. Krause,and Adrian E. Roitberg, J. Phys Chem B109, 11512 (2005). Adsorption and non-adiabatic processes in the photodesorption of molecular oxygen from the reduced TiO2 (110) surface, M. P. de Lara-Castells, A. O. Mitrushenkov, O. Roncero and J. L. Krause, Israel J. Chem. 45, 59 (2005) Multiple-Steering QM-MM Calculation of the Free Energy Profile in Chorismate Mutase, Alejandro Crespo, Marcelo A. Mart?, Dario A. Estrin, and Adrian E. Roitberg, 127, 6940 (2005) Free Energy calculations with non-equilibrium methods. Applications ofthe Jarzynski Relationshipn. Hui Xiong, Alejandro Cresp, Marcelo Marti, Dario Estrin and Adrian E. Roitberg. Accepted Theoretical Chemistry Accounts. April 2005 Non-Equilibrium Approaches to Free Energy Calculationsn. Adrian E. Roitberg. Annual Reports in Computational Chemistry. Chapter 8, page 103. Elsevier (2005) Suppressing the spreading of continuum wave packets via chirped laser pulse, C. Manescu, J. L. Krause, K. B. Mvller and N. E. Henriksen, J. Phys. Chem. A108, 8840 (2004). PI Wai-Yim Ching S. Leitch, A. Moewes, L. Ouyang, W.Y. Ching, T. Sekine, "Propoerties of non-equivalent sites and band gap of spinel-phase silicon nitride using soft X-ray spectroscopy", J. Phys.: Condens. Matter 16, 6469-6476 (2004). Paul Rulis, Lizhi Ouyang, and W.Y. Ching, "Electronic Structure and
Bonding in Calcium Apatite W.Y. Ching, "The electronic structure and bonding of all crystalline phases in the SiO2-Y2O3-Si3N4 phase equlibrium diagram", J. Amer. Ceram. Soc. 87[11], 1996-2013 (Feature article, 2004). W.Y. Ching, L. Ouyang, Hongzhi Yao and Y.-N. Xu, "Electronic Structure
and Bonding in the Y-Si-O-N quaternary Jun Chen, Yong-Nian Xu, Paul Rulis, Lizhi Ouyang, and W.Y. Ching "Ab-inito tensor experiments on Y-doped ?=3 grain boundary in a-Al2O3", Acta Materialia, 53 [2], 403-410 (2005). Lizhi Ouyang, P. Rulis, W.Y. Ching, M. Slouf, G. Nardin and L. Randaccio, "Electronic structure and bonding in Hydroxl-cobalamin", Spectrochimica Acta A, 61(7), 1647-1652 (2005). Lizhi Ouyang and W.Y. Ching, "Prediction of a high-density phase of SiO2 with a high dielectric constant", Physica Status Solidi(b): Rapid Research Letters, 242[7], R64-R66 (2005). Paul Rulis, Jun Chen, Lizhi Ouyang and W.Y. Ching, Xiaotao Su, S.H. Garofalini, "Electronic structure and bonding of the intergranular glassy films (IGF) in polycrystalline Si3N4: Ab-initio studies and classical MD simulations", Phys. Rev. B71, 235317-1-10 (2005). Jun Chen, L. Ouyang, and W.Y. Ching, "Molecular dynamic simulation of Y doped Sigma=37 grain boundary in a-Al2O3", Acta Materialia, 53 [15], 4111-4120 (2005). Y.-N. Xu, P. Rulis and W.Y. Ching, Electronic structure and bonding in a new quaternary Y3Si5N9O", Phys. Rev. B72, xxxxx (in press, 2005). W.Y. Ching, Paul Rulis, Yong-Nian Xu and L. Ouyang, "The electronic structure and spectroscopic properties of 3C, 2H, 4H, 6H, 15R, 21R polymorphs of SiC", Materials Science and Engineering A, accepted). W.Y. Ching, Lizhi Ouyang , Paul Rulis and I. Tanaka, "Prediction of the x-ray absorption near-edge edge spectra of the new high-density phase of SiO2", Phys. Stat. Sol. (b): Rapid Research Letters, 242 (11), R94-R96 (2005). W.Y. Ching, Lizhi Ouyang , Paul Rulis and I. Tanaka, "Prediction of the x-ray absorption near-edge edge spectra of the new high-density phase of SiO2", Phys. Stat. Sol. (b): Rapid Research Letters, 242 (11), R94-R96 (2005). PI Mei-Yin Chou "Quantum Confinement and Electronic Properties of Silicon Nanowires", X. Zhao, C. M. Wei, L. Yang, and M. Y. Chou, Phys. Rev. Lett. 92, 236805/1-4 (2004). "Thermal Stability and Electronic Structure of Pb Films on Si(111)", M. H. Upton, C. M. Wei, M. Y. Chou, T. Miller, and T.-C. Chiang, Phys. Rev. Lett. 93, 026802/1-4 (2004). "First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides", A. Peles, J. A. Alford, Zhu Ma, Li Yang, and M. Y. Chou, Phys. Rev. B 70, 165105/1-7 (2004). "Alternative Low-Symmetry Structure for 13-Atom Metal Clusters", C. M. Chang and M. Y. Chou, Phys. Rev. Lett. Phys. 93, 133401/1-4 (2004). "Hydrogenation-Induced Insulating State in the Intermetallic Compound LaMg2Ni", K. Yvon, G. Renaudin, C. M. Wei and M. Y. Chou, Phys. Rev. Lett. 94, 066403/1-4 (2005). PI Daryl Chrzan A. M. Minor, E. T. Lilleodden, M. Jin, E. A. Stach, D. C. Chrzan and J. W. Morris, Jr. Room temperature dislocation plasticity in silicon. Philosophical Magazine 85, 323-330 (2005). I. D. Sharp, D. O. Yi, Q. Xu, C. Y. Liao, J. W. Beeman, Z. Liliental-Weber, K. M. Yu, D. N. Zakharov, J. W. Ager, III, D. C. Chrzan and E. E. Haller. Mechanism of stress relaxation in Ge nanocrystals embedded in SiO2. Applied Physics Letters 86, 063107/1-3 (2005). E. Ertekin, P. A. Greaney, D. C. Chrzan and T. D. Sands. Equilibrium limits of coherency in strained nanowire heterostructures. Journal of Applied Physics 97, 114325/1-10 (2005). M. H. Jhon, A. M. Glaeser and D. C. Chrzan. Computational study of stacking faults in sapphire using total energy methods. Physical Review B 71, 214101/1-5 (2005). I. D. Sharp, Q. Xu, C. Y. Liao, D. O . Yi, J. W. Beeman, S. Liliental-Weber, K. M. Yu, D. N. Zakharov, J. W. Ager, III, D. C. Chrzan and E. E. Haller. Stable free standing Ge nanocrystals. Journal of Applied Physics 97, 124316/1-4 (2005). E. Ertekin and D. C. Chrzan. Ideal torsional strengths and stiffnesses of carbon nanotubes. Physical Review B 72, 045425/1-5 (2005). P. A. Greaney and D. C. Chrzan. Irreversible island growth in the presence of anisotropic surface diffusion with long jumps. Accepted for publication in Physical Review B, 2005. X. Xu, S. P. Beckman, P. Specht, E. R. Weber, D. C. Chrzan, R. P. Erni, PI Catherine Chuang Rotman, D.A., C.S. Atherton, D.J. Bergmann, P.J. Cameron-Smith, C.C. Chuang, and others, 2004: IMPACT, the LLNL 3D global atmospheric chemical transport model for the combined troposphere and stratosphere: Model description and analysis of ozone and other trace gases, J. Geophys. Res., 109, doi:10.1029/2002JD003155. Phillips, T.J., et al., and S.C. Xie, 2004: The CCPP-ARM Parameterization Testbed (CAPT): Where climate simulation meet with weather prediction, Bulletin of the American Meteorological Society, 85, 1903-1915. Chin, H.-N.S., M.J. Leach, G.A. Sugiyama, J.M. Leone Jr., H. Walker, J.S. Nasstrom, and M.J. Brown, 2005: Evaluation of an urban canopy parameterization in a mesoscale model using VTMX and URBAN 2000 data, Mon. Wea. Rev., in press. PI Bruce Cohen James C. Kniep, Jean-Noel G. Leboeuf, and Viktor K. Decyk,"Gyrokinetic Particle-In-Cell Calculations of Ion Temperature Gradient Driven Turbulence with Parallel Nonlinearity and Strong Flow Corrections", Comp. Phys. Comm. 164/1-3, 98-102(2004). Progress in the peeling-ballooning model of edge localized modes: Numerical studies of nonlinear dynamics, P. B. Snyder, H. R. Wilson, and X. Q. Xu, PHYSICS OF PLASMAS, VOL. 12, 056115 (2005). Simulation of turbulence in the divertor region of tokamak edge plasma, M.V.Umansky, T.D.Rognlien,X.Q.Xu, Journal of Nuclear Materials, VOL. 337-339, 266-270 (2005). Simulation of plasma fluxes to material surfaces with self-consistent edge turbulenceand transport for tokamaks, T.D.Rognlien, M.V.Umansky, X.Q.Xu, R.H.Cohen, L.L.LoDestro, Journal of Nuclear Materials, VOL. 337-339, 327-331 (2005). J. Candy and R.E. Waltz, "Smoothness of Turbulent Transport Across a Minimum-q Surface", Phys. Plasmas 11 (2004) pp 1879-1891 F.L. Hinton, R.E. Waltz, and J. Candy, "Effect of Electromagnetic Turbulence in the Neoclassical Ohm's Law", Phys. Plasmas 11 (2004) pp2433-2440 C. Estrada-Mila, J. Candy, and R.E. Waltz, "Gyrokinetic Simulations of Ion and Impurity Transport", Phys. Plasmas 12 (2005) pp 22305-22318 J.E. Kinsey, R.E. Waltz, and J. Candy, "Nonlinear Gyrokinetic Turbulence Simulations of ExB Shear Quenching of Transport", Phys. Plasma 12 (2005) pp 062302-062310 R.E. Waltz and J. Candy, "Heuristic Theory of Nonlocally Broken Gyro-Bohm Scaling", Phys. Plasmas 12 (2005) pp 072303-072310 R.E. Waltz, J. Candy, F.L. Hinton, C. Estrada-Mila, and J.E. Kinsey, "Advances in Comprehensive GyroKinetic Simulations of Transport in Tokamaks", Nucl. Fusion 45 (2005) 741-750 R. E. Waltz, Rho-star Scaling and Physically, "Realistic Gyrokinetic Simulations of Transpiort in DIII-D", Fusion Science and Tecjhnology 48 (2005) pp 1051-1059 J. Candy, "Beta scaling of transport in microturbulence simulations", Phys. Plasmas 12 (2005) pp. 072307 R. V. Bravenec and W. M. Nevins, A System for Direct Comparisons of Nonlinear Simulations of Turbulence with Measurements, to be published in Rev. Sci. Instrum. (2005). "Studies of Improved Electron Confinement on NSTX," D. Stutman, K. W. Hill, S. M. Kaye, M. H. Redi, E. J. Synakowski, M. G. Bell, R. E. Bell, C. Bourdelle, W. Dorland, M. Finkenthal, S. Kubota, B. P. LeBlanc, F. Levinton, J. E. Menard, D. R. Mikkelsen, K. Tritz, and the NSTX Team,submitted to Nuclear Fusion, early version is available as paper EX/P2-8, IAEA Fusion Energy Conference, 1-6 November 2004, Vilamoura, Portugal. "Transport modelling and gyrokinetic analysis of advanced high performance discharges", J.E. Kinsey, F. Imbeaux, G.M. Staebler, R. Budny, C. Bourdelle, A. Fukuyama, X. Garbet, T. Tala, V. Parail, for the ITPA Topical Group on Transport Physics and the ITB Database Working Group Nucl. Fusion 45 (2005) 450-458 B.I. Cohen, E.B. Hooper, R.H. Cohen, D.N. Hill, H.S. McLean, R.D. Wood, and S. Woodruff, C.R. Sovinec and G.A. Cone, Simulation of Spheromak Evolution and Energy Confinement, Phys. Plasmas 12, 056106 (2005) E. B. Hooper, T. A. Kopriva, B. I. Cohen, D. N. Hill, H. S. McLean, R. D. Wood, S. Woodruff, C. R. Sovinec, A Magnetic Reconnection Event in a Driven Spheromak, accepted by Phys. Plasmas (Aug. 2005). R.D. Wood, B.I. Cohen, D.N. Hill, S. Woodruff, H.S. McLean, E.B. Hooper, L.L. LoDestro, L.D. Pearlstein, D.D. Ryutov, B.W. Stallard, M.V. Umansky, C.T. Holcomb, T. Jarboe, C.R. Sovinec, and G.A. Cone, Improved Operation and Modeling of the SSPX Spheromak, 20th IAEA Fusion Energy Conference, Vilmoura, Portugal (Nov. 1-6, 2004), EX/C1-3. D.D. Ryutov, B.I Cohen, R.H. Cohen, E.B. Hooper, The effect of artificial diffusivity on the flute instability, Phys. Plasmas 12, 084504 (2005). Simulation of plasma fluxes to material surfaces with self-consistent edge turbulence and transport for tokamaks, T.D.Rognlien, M.V.Umansky, X.Q.Xu, R.H.Cohen, L.L.LoDestro, Journal of Nuclear Materials, Vol. 337-339, 327-331 (2005). Blob Dynamics in 3D BOUT Simulations of Tokamak Edge Turbulence, D. A. Russell, D. A. D Ippolito, J. R. Myra, W. M. Nevins, and X. Q. Xu, Physical Review Letters, Vol. 93, 265001-4 (2004). Density Effects on Tokamak Edge Turbulence and Transport with Magnetic X-points, X.Q. Xu, R.H. Cohen, W.M. Nevins, T.D. Rognlien, D.D. Ryutov, M.V. Umansky, L.D. Pearlstein, R.H. Bulmer, D.A. Russell, J.R. Myra, D.A. D'Ippolito, M. Greenwald, P.B. Snyder, M.A. Mahdavi, 20th IAEA Fusion Energy Conference Vilamoura, Portugal, 1-6 November 2004, IAEA-CN-116/TH/1-5, (2004). Convective Transport in Tokamaks, D. A. D'Ippolito, J. R. Myra, D. A. Russell, S. I. Krasheninnikov, A. Yu. Pigarov, G. Q. Yu, X. Q. Xu, and W. M. Nevins, 20th IAEA Fusion Energy Conference Vilamoura, Portugal, 1-6 November 2004, IAEA-CN-116/TH/P6-2, (2004). Correlation of Density Pedestal Width and Neutral Penetration Length, X. Q. Xu, W. M. Nevins, R. H. Cohen, T. D. Rognlien, and M. V. Umansky, Contributions to Plasma Physics, Vol. 44, 105 - 110 (2004). Turbulence in the Divertor Region of Tokamak Edge Plasma, M. V. Umansky, , T.D.Rognlien, X.Q.Xu, R.H.Cohen, and W. M. Nevins, Contributions to Plasma Physics , Vol. 44, 182 - 187 (2004). Self-consistent simulation of turbulence and transport in tokamak edge plasmas, T. D. Rognlien, M.V.Umansky, X.Q.Xu, and R. H. Cohen, Contributions to Plasma Physics, Vol. 44, 188 - 193 (2004). PI Marvin Cohen R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie, "Hydrostatic pressure effects on the structural and electronic properties of carbon nanotubes", Physica Status Solidi (b) 241, 3352 (2004). A. Trave, F.J. Ribeiro, S.G. Louie and M.L. Cohen, "Energetics and structural characterization of C60 polymerization in BN and carbon Nanopeapods", Phys. Rev. B 70, 205418 (2004). W.D. Luo, W.H. Duan, S.G. Louie and M.L. Cohen, "Structural and electronic properties of n-doped and p-doped SrTiO3", Phys. Rev. B 70, 214109 (2004). P.H. Zhang, W.D. Luo, V.H. Crespi, M.L. Cohen and S.G. Louie, "Doping effects on the electronic and structural properties of CoO2 An LSDA U study", Phys. Rev. B 70, 085108 (2004) V. Brouet, W.L. Yang, X.J. Zhou, H.J. Choi, S.G. Louie, M.L. Cohen, A. Goldoni, F. Parmigiani, Z. Hussain and Z.X. Shen, "Orientation- dependent C60 electronic structures revealed by photoemission spectroscopy", Phys. Rev. Lett. 93, 197601 (2004). M. Ishigami, J.D. Sau, P.H. Zhang, S.G. Louie, and M.L. Cohen, "Nonlocal screening, electron-phonon coupling, and phonon renormalization in metals", Phys. Rev. Lett. 94, 225502 (2005). P.H. Zhang, R.B. Capaz, M.L. Cohen, and S.G. Louie, "Theory of sodium ordering in NaxCoO2", Phys. Rev. B 71, 153102 (2005). PI John Cooke R. F. Klie, J. P. Buban, M. Varela, A. Francescheti, C. Jooss, Y. Zhu, N. D. Browning, S. T. Pantelids, and S. J. Pennycook, "Enhanced Current Transport at Grain Boundaries in High-Tc Superconductors", Nature 435, 475-478 (2005). S. A. Chambers, J. R. Williams, M. A. Henderson, A. G. Joly, M. Varela, and S. J. Pennycook, "Structure, Band Offsets and Photochemistry at Epitaxial &alpha-Cr2O3/ &alpha-Fe2O3 Heterojunctions", Surface Science Letters 587, L197-L207, (2005). Y. Yan, M. M. Al-Jassim, M. F. Chisholm, L. A. Boatner, S. J. Pennycook, and M. Oxley, "[1100] / [1102] Twin Boundaries in Wurtzite ZnO and Group-III-Nitrides"(PDF 373), Phys. Rev. B 71, 041301-0413094, (2005). S.W. Wang, A.Y. Borisevich, S.N. Rashkeev, M.V. Glazoff, K. Sohlberg, S.J. Pennycook, and S.T. Pantelides, "Dopant adsorbed as single atoms prevent degradation of catalysts", Nature Materials 3, 274 (2004). H.S. Baik, M. Kim, G.S. Park, S.A. Song, M. Varela, A. Franceschetti, S.T. Pantelides, and S.J. Pennycook, "Interface structure and non-stoichiometry in HfO2 dielectrics", Appl. Phys. Lett. 85, 672 (2004). M. Califano, A. Zunger, A. Franceschetti, "Efficient inverse Auger recombination at threshold in CdSe nanocrystals", Nano Letters 4, 525-531 (2004). PI Michael Cross Cross, Michael K.-H.Chiam, M.C.Cross, H.S.Greenside, and P.F.Fischer, "Transport of passive tracers by spiral defect chaos in Rayleigh-Benard convection", Phys. Rev. E71, 036205 (2005) PI Peter Cummings V. Meunier and B. Sumpter, Journal of Chemical Physics in press (2005). J. Shin, V. Meunier, A. P. Baddorf, and S. V. Kalinin, Applied Physics Letters 85, 4240 (2004). V. Meunier, S. V. Kalinin, J. Shin, A. P. Baddorf, and R. J. Harrison, Physical Review Letters 93 (2004). A. Calzolari, C. Cavazzoni, and M. B. Nardelli, Physical Review Letters 93 (2004). Y.-S. Li, M. Buongiorno Nardelli, and N. Marzari, Phys. Rev. Lett. in press (2005). A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, M. J. Caldas, M. B. Nardelli, and E. Molinari, Phys. Rev. Lett. 94 (2005). L. Guo and E. Luijten, Reversible gel formation of triblock copolymers studied by molecular dynamics simulation, J. Polym. Sci. Part B: Polym. Phys. 43, 959� (2005). C. Zhang, M.-H. Du, H.-P. Cheng, X.-G. Zhang, A. E. Roitberg, and J. L. Krause, ''Coherent Electron Transport through an Azobenzene Molecule: A Light-Driven Molecular Switch,'' Phys. Rev. Lett. 92, 158301 (2004). C. McCabe, S. C. Glotzer, J. Kieffer, M. Neurock and P. Cummings, Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials, Journal of Theoretical and Computational Nanoscience, 1(4), 265-279 (2004). A. Striolo, C. McCabe and P. T. Cummings, Thermodynamic and Transport Properties of Polyhedral Oligomeric Silsesquioxanes in Poly(Dimethyl Siloxane), Journal of Physical Chemistry B, 109 14300 - 14307 (2005). Rivera, J. L., McCabe, C., and Cummings, P. T., The oscillatory damped behavior of incommensurate double-walled carbon nanotubes, Nanotechnology 16 (2005) 186-198. Leng, Y. and Cummings, P. T., Fluidity of hydration layers nanoconfined between mica surfaces, Phys. Rev. Letts., 94 art. no. 026101 (2005). Striolo, A., Chialvo, A. A., Gubbins, K. E. and Cummings, P. T., Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation, Journal of Chemical Physics 122 Art. No. 234712. (2005). Paricaud, P., Predota, M., Chialvo, A. A. and Cummings, P. T., "From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model," Journal of Chemical Physics 122 Art. No. 244511 (2005). Naicker, P. K., Cummings, P. T., Zhang, H., and Banfield, J. F., Characterization of Titanium Dioxide Nanoparticles Using Molecular Dynamics Simulations. J. Phys. Chem. B 109 (2005) 15243-15249. A. Striolo, C. McCabe and P. T. Cummings, Effective Interactions between Polyhedral Oligomeric Sislesquioxanes Dissolved in normal Hexadecane from Molecular Simulation, Macromolecules, in press (2005). PI Larry Curtiss Mechanisms of lithium transport in amorphous polyethylene oxide Y. H. Duan, J. W. Halley, L. A. Curtiss, P. C. Redfern JOURNAL OF CHEMICAL PHYSICS 122 (5): Art. No. 054702 FEB 1 2005 A. S. Barnard, P. Zapol, A.S. Barnard, P. Zapol, L. Curtiss, Modeling the Morphology and Phase Stability of TiO2 Nanocrystals in Water, J. Chem. Theory. Comput. 1, 107-116 (2005). A. Barnard , P. Zapol, Predicting the Energetics, Phase Stability and Morphology Evolution of Faceted and Spherical Anatase Nanocrystals, J. Phys. Chem. B 108, 18435 (2004). PI Daniel D'Ippolito D'Ippolito, Daniel "Blob Dynamics in 3D BOUT Simulations of Tokamak Edge Turbulence," D. A. Russell, D. A. D'Ippolito, J. R. Myra, W. M. Nevins, and X. Q. Xu, Phys. Rev. Lett. 93, 265001 (2004). "Edge instability regimes with applications to blob transport and the quasi-coherent mode," J. R. Myra and D. A. D'Ippolito, accepted for publication in Phys. Plasmas (2005). PI Valerie Daggett The Scientist. 19(7) April 11, 2005. Unraveling Protein Folding. p42 PI Ronald Davidson "Kinetic Description of Neutralized Drift Compression and Transverse Focusing of Intense Ion Charge Bunches", R. C. Davidson and H. Qin, Physical Review Special Topics on Accelerators and Beams 8, in press (2005). "Darwin Model for Intense Charged Particle Beams", E. A. Startsev, W. W. Lee and R. C. Davidson, Proceedings of the 2005 Particle Accelerator Conference, in press (2005). "Nonlinear Delta-f Particle Simulations of Collective Effects in High-Intensity 3D Bunched Beams", H. Qin, R. C. Davidson and E. A. Startsev, Proceedings of the 2005 Particle Accelerator Conference, in press (2005). "Anisotropy-Driven Collective Instabilities in Intense Charged Particle Beams", E. A. Startsev, R. C. Davidson and H. Qin, Proceedings of the 2005 Particle Accelerator Conference, in press (2005). "Three- Dimensional Simulation Studies of Temperature Anisotropy Instability in Intense Charged Particle Beams ", E. A. Startsev, R.C. Davidson and H. Qin, Nuclear Instruments and Methods in Physics Research A544, 125 (2005). "Drift Compression and Final Focus Options for Heavy Ion Fusion", H. Qin, R. C. Davidson, J.J. Barnard and E.P. Lee, Nuclear Instruments and Methods in Physics Research A544, 255 (2005). "Chaotic Particle Trajectories in High-Intensity Finite-Length Charge Bunches", S.R. Hudson, H. Qin and R.C. Davidson, Nuclear Instruments and Methods in Physics Research A544, 458 (2005). "The Electromagnetic Darwin Model for Intense Charged Particle Beams", W.W. Lee, R.C. Davidson, E.A. Startsev and H. Qin, Nuclear Instruments and Methods in Physics Research A544, 353 (2005). E.V. Belova, et al., Advances in the numerical modeling of field-reversed configurations, invited talk, 47th APS DPP Meeting, Denver CO, October 2005 (to be published in Phys. Plasmas 13, 2005). E.V. Belova, R. C. Davidson, H. Ji, M. Yamada, Kinetic effects on the stability properties of field-reversed configurations: II. Nonlinear evolution, Phys. Plasmas 11, 2523 (2004). N.N. Gorelenkov, E. V. Belova, H. L. Berk, C. Z. Cheng, E. Fredrickson, W. Heidbrink, S. Kaye, G. Kramer, Beam-ion-driven instabilities in NSTX, Phys. Plasmas 11, 2586 (2004). E.D. Fredrickson, W.W. Heidbrink, C.Z. Cheng, N.N. Gorelenkov, E. Belova, A.W. Hyatt, G.J. Kramer, J. Manickam, J. Menard, R. Nazikian, T.L. Rhodes, and E. Ruskov, Study of aspect ratio efects on kinetic MHD instabilities in NSTX and DIII-D, Proceedings of the 20th Int. Conf. Vilamoura, 2004, paper IAEA-EX5-3, (International Atomic Energy Agency, Vienna, 2004). E.V.Belova, R.C. Davidson, H. Ji, M. Yamada, C.D. Cothran, M.R. Brown, M.J. Schafer, Numerical study of the formation, ion spin-up and nonlinear stability properties of field-reversed configurations, Proceedings of the 20th Int. Conf. Vilamoura, 2004, paper IAEA-IC/P6-34 (International Atomic Energy Agency, Vienna, 2004). S.P. Gerhardt, M. Yamada, H. Ji, E. Belova et al., FRC Studies via spheromak merging in the Magnetic Reconnection Experiment, Bull. Am. Phys. Soc. 49, 192, 2004. M.R. Brown et al., E.V. Belova et al., Conducting shell and energetic beam ion stabilization of the MHD modes in the FRC, Bull. Am. Phys. Soc. 49, 192, 2004. PI Eric DeWeaver DeWeaver, E., and C. M. Bitz, 2004: Atmospheric circulation and Arctic sea ice in CCSM3 at medium and high resolution. J. Climate, submitted to the special edition on the NCAR CCSM3. DeWeaver, E., and S. Nigam. 2004: On the Forcing of ENSO Teleconnections by Anomalous Heating and Cooling. Journal of Climate: Vol. 17, No. 16, pp. 3225-3235. PI David Dean Coupled-cluster approach to nuclear physics, Phys. Rev. C69, 054320 (2004), D.J. Dean and M. Hjorth-Jensen Coupled-cluster calculations of ground and excited states of nuclei, Phys. Rev. Lett. 92, 132501 (2004), K. Kowalski, D.J. Dean, M. Hjorth-Jensen, T. Papenbrock, and P. Piecuch Effective interactions and the nuclear shell model, Prog. Part. Nucl. Phys. 53, 419 (2004), D.J. Dean, T. Engeland, M. Hjorth-Jensen, M.P. Kartamyshev, and E. Osnes. Neutral-current Neutrino-nucleus Cross-sections for A ~ 50-65 Nuclei, A. Juodagalvis, K. Langanke, G. Martinez-Pinedo, W. R. Hix, D. J. Dean, and J. M. Sampaio, Nucl. Phys. A747, 87 (2005) Gamow-Teller GT distributions in nuclei with mass 90<=A<=97, A. Juodagalvis and D.J. Dean, Phys. Rev. C72, 024306 (2005) Ab initio coupled-cluster study of 16O, M. Wloch, D.J. Dean, J.R. Gour, M. Hjorth-Jensen, K. Kowalski, T.Papenbrock, and P. Piecuch, Phys. Rev. Lett. 94, 212501 (2005). Thermal properties of N=40 isotopes, K. Langanke, D.J. Dean, and W. Nazarewicz, in press, Nucl. Phys A (2005). Quadrupole deformation of the self-conjugate nucleus 72Kr, A. Gade, D. Bazin, A. Becerril, C.M. Cambell, J.M. Cook, D.J. Dean, D.-C. Dinca, T. Glasmacher, G.W. Hitt, M.E. Howard, W.F. Mueller, H. Olliver, J.R. Terry, and K. Yoneda, in press, Phys. Rev. Lett. (2005) Nuclear electron capture in core-collapse supernovae, W.R. Hix, O.E.B. Messer, A. Mezzacappa, J. Sampaio, K. Langanke, G. Martinez-Pinedo, M. Liebendoerfer, and D.J. Dean, Nucl. Phys. A758, 31 (2005). PI James Demmel E. J. Riedy. "Parallel Combinatorial Computing and Sparse
Matrices," J. Demmel, R. Vuduc, and K. Yelick. "The BeBOP Interface for a
Self-Adapting Sparse Matrix Kernel Library," PI Stephen Derenzo Derenzo SE, Bourret-Courchesne E, Weber MJ and Klintenberg. MK. Scintillation studies of CdS(In): effects of codoping strategies. Nucl Instr Meth 2005; A537:261-265. (LBNL 55516) Shah KS, Glodo J, Klugerman M, Higgins W, Gupta T, Wong P, Moses WW, Derenzo SE, Weber MJ and Dorenbos P. LuI3:Ce - a new scintillator for gamma ray spectroscopy. IEEE Trans Nucl Sci 2004; NS-51:2303-2305. Moses WW, Choong WS, Derenzo SE, Bross AD, Dysert R and al. e. Observation of fast scintillation of cryogenic PbI2 with VLPCs. IEEE Trans Nucl Sci 2004; NS-51:2533-2536. Klassen NV, Shmurak SZ, Shmyto IM, Strukova GK, Derenzo SE and Weber MJ. Structure and luminescence spectra of lutetium and yttrium borates synthesized from ammonium nitrate melt. Nucl Instr Meth 2005; A537:144-148. Kurlov VN, Klassen NV, Dodonov AM, Shmurak SZ, Strukova GK, Shmyto IM, Derenzo SE and Weber MJ. Growth of YAG:Re3+ (Re=Ce, Eu) shaped crystals by the EFG/Stepanov technique. Nucl Instr Meth 2005; A537:197-199. Shiran N, Gektin A, Neicheva S, Weber M, Derenzo S, Kirm M, True M., Shpinkov I, Spassk D, Shimamura K and Ichinose N. Energy transfer in pure and Ce-doped LiCaAlF6 and LiSrAlF6 crystals. Nucl Instr Meth 2005; A537:266-270. Shmurak SZ, Strukova GK, Shmyto IM, Klassen NV, Kobelev NP, Derenzo SE and Weber MJ. Studies of nanocrystalline rare earth gallate and aluminate scintillators prepared by a new method. Nucl Instr Meth 2005; A537:149-153. Qi J, Huber JS, Huesman RH, Moses WW, Derenzo SE, et al. Septa design for a prostate specific PET camera. IEEE Trans Nucl Sci 2005; NS-52:107-113. PI Tomas Diaz de la Rubia "Molecular dynamics simulation of sputtering from a cylindrical track: EAM vs. pair potentials", O.J. Tucker, D. Ivanov, R.E. Johnson, L. Zhigilei and E.M. Bringa, Nucl. Instr. and Meth. Phys. Res. B 228, 163 (2005). "Shock-induced void collapse in fcc metals", L. Davila, P. Erhart, E.M. Bringa, M.A. Meyers, V.A. Lubarda, M. Schneider, R. Becker and M. Kumar, Applied Physics Letters 86, 161902 (2005). "Atomistic simulation of shocks in porous metals", P. Erhart, E. Bringa and M. Kumar, Phys. Rev. B, Phys. Rev. B 72, 052104 (2005). "Classical Many-Body Potential for Concentrated Alloys and the Inversion of Order in Iron-Chromium Alloys", A. Caro, D. A. Crowson, and M. Caro, Phys. Rev. Lett. 95, 075702 (2005). "Simulations of carbon sputtering in fusion reactor divertor plates", J. Marian, L. A. Zepeda-Ruiz, G. H. Gilmer, E. M. Bringa, and T. Rognlien, Physica Scripta, in press. "High-Energy Ion Tracks in Thin Films", D.M. Follstaedt, A.K. Norman, P. Rossi, B.L. Doyle, F.D. McDaniel and E.M. Bringa, Nucl. Instr. and Meth. in Phys. Res. B, in press. "Thermodynamics of Fe-Cu Alloys as Described by a Classic Potentials", A. Caro, M. Caro, E. M. Lopasso, P. E. A. Turchi, and D. Farkas, accepted in J. Nucl. Mater. "Atomistic simulation of grain boundary pinning in CuFe alloys", L.A. Zepeda-Ruiz, G.H. Gilmer, B. Sadigh, A. Caro, and T. Oppelstrup, accepted in Appl. Phys. Lett. "Wave propagation in polycrystals", E.M. Bringa, A. Caro, M. Victoria and N. Park, Journal of Metals, September 2005, in press. "Ultra-hard nanocrystalline metals by shock loading", E.M. Bringa et al., Science, 2005, in press. "Shock deformation of fcc metals on sub-nanosecond time scales", E. M. Bringa et al., considered for publication in Nature. PI Dimitre Dimitrov D. A. Dimitrov, D. L. Bruhwiler, J. R. Cary, P. Messmer, P. Stoltz, Kevin L. Jensen, Donald W. Feldman, and Patrick G. O'Shea, Development of Advanced Models for 3D Photocathode PIC Simulations, to appear in the Proceedings of the 2005 Particle Accelerator Conference (2005). C. Nieter and J.R. Cary, "VORPAL: a versatile plasma simulation code", J. Comp. Phys. 196 (2004), p. 448. PI Chris Ding Y. He and C. Ding, Coupling Multi-Component Models with MPH on Distributed Memory Computer Architectures., International Journal of High Performance Computing Applications, to appear in August 2005. A.P. Craig, R.L. Jacob, B. Kauffman, T. Bettge, J. Larson, E. Ong, C. Ding, and Y. He, CPL6: The New Extensible, High-Performance Parallel Coupler for the Community Climate System Model, International Journal of High Performance Computing Applications, to appear in August 2005. PI Julie Ditri V. Y. Borovkov, S. P. Kolesnikov, V. I. Kovalchuk, J. L. d'Itri, "Probing Adsorption Sites of Silica-Supported Platinum with 13C16O 12C16O and 13C18O 12C16O Mixtures. A Comparative FTIR Investigation." Journal of Physical Chemistry B, in press. V. I. Avdeev, V. I. Kovalchuk, G. M. Zhidomorov, J. L. d'Itri, "Ethylene Adsorption on the Pt-Cu Bimetallic Catalysts. Density Functional Theory Cluster Study." Surface Science, 583 (2005) 46-59. W. D. Rhodes, J. L. Margitfalvi, I. Borbath, K. Lazar, V. I. Kovalchuk, J. L. d'Itri, "Hydrogen-Assisted 1,2-Dichloroethane Dechlorination Catalyzed by Pt-Sn/SiO2 Catalysts of Different Preparations." Journal of Catalysis, 230 (2005) 86-97. PI Sebastian Doniach W.J. Zheng, S. Doniach. A comparative study of motor-protein motions by
using a simple elastic-network model. Proc. Nat. Acad. Sci. (U.S.A.) 100.23: 13253-13258 (November 11, 2003). Y. Bai, R. Das, D. Herschlag, S. Doniach. Probing Counterion Modulated Repulsion and Attraction Between Nucleic Acid Duplexes in Solution. Proc. Nat. Acad. Sci. U.S.A. 102.4: 1035-1040 (January 25, 2005. Jan Lipfert, Joel Franklin, Fang Wu and Sebastian Doniach Protein Misfolding and Amyloid Formation for the Peptide GNNQQNY from Yeast Prion Protein Sup35: Simulation by Reaction Path Annealing. J. Mol. Biol. 349:648-658 (2005) PI William Dorland K. Hallatschek and M. H. Redi, W. Dorland, C. L. Fiore, J. A. Baumgaertel, E. M. Belli, T. S. Hahm, G. W. Hammett, and G. Rewoldt, Microturbulent drift mode stability before internal transport barrier formation in the Alcator C-Mod radio frequency heated H-mode, Phys. Plasmas 12, 072519 (2005). B. N. Rogers and D. J. Applegate et al., Microstability in a ``MAST-like'' high confinement mode spherical tokamak equilibrium, Phys. Plasmas 11, 5085 (2004). B. D. Jemella, J. F. Drake and M. A. Shay, Singular structure of magnetic islands resulting from reconnection, Phys. Plasmas 11, 5668, 2004. J. F. Drake, M. Swisdak, W. Thongthai and M. A. Shay, Production of energetic electrons during magnetic reconnection, Phys. Rev. Lett. 94, 095001, 2005. M. Swisdak, J. F. Drake, J. G. McIlhargey, and M. A. Shay, The transition from anti-parallel to component magnetic reconnection, J. Geophys. Res. 110, A05210, 2005. P. Cassak, M. A. Shay and J. F. Drake, A catastrophe model for the onset of fast magnetic reconnection, Phys. Rev. Lett. submitted 2005. J. F. Drake and M. A. Shay, The fundamentals of collisionless reconnection, in Reconnection of Magnetic Fields: Magnetohydrodynamics and Collisionless Theory and Observations, J. Birn and E. R. Priest, editors, Cambridge University Press (Cambridge, UK), 2005. R. G. Kleva and P. N. Guzdar, Edge-localized modes and edge transport in spherical tokamaks, Phys. Plasmas 12, 052518 (2005). R. G. Kleva and P. N. Guzdar, Ballooning mode stability in high beta tokamaks with a q=1 magnetic island, Phys. Plasmas 11, 4983 (2004). R. G. Kleva, P. N. Guzdar and W. Dorland, Edge transport and the low-to-high transition in tokamaks with D-shaped magnetic flux surfaces, Phys. Plasmas 11, 4280 (2004). PI German Drazer Hysteresis, force oscillations and non-equilibrium effects in the adhesion of spherical nanoparticles to atomically smooth surfaces, G. Drazer, B. Khusid, J. Koplik and A. Acrivos, Phys. Rev. Lett. 95 016102 (2005) Wetting and particle adsorption in nanoflows, G. Drazer, B. Khusid, J. Koplik and A. Acrivos, Phys. Fluids 17 017102 (2005) Lattice-Boltzmann method for non-Newtonian fluid flows, S. Gabbanelli, G. Drazer, and J. Koplik, Phys. Rev. E. 72, 046312 (2005) Permeability anisotropy induced by the shear displacement of rough fracture walls, H. Auradou, G. Drazer, J. P. Hulin, and J. Koplik, Water Resources Research 41, W09423 (2005) Self-Affine Fronts in Self-Affine Fractures: Large and Small-Scale Structure, G. Drazer, J. Koplik, H. Auradou and J.P. Hulin, Phys. Rev. Lett. 92, 014501 (2004). PI Philip Duffy J. Iorio, P.B. Duffy. M. Khairoutdinov, and D. Randall, 2004: Effect of
model resolution and subgrid scale physics on daily precipitation in the
continental PI Thomas Duguet M. Bender, G. F. Bertsch, P.-H.
Heenen, Phys. Rev. Lett. 94 (2005) 102503 M. Bender, P. Bonche, T. Duguet,
and P.-H. Heenen, Phys. Rev. C 69 (2004) 064303 T. Duguet, Phys. Rev. C 69,
054317 (2004) PI Charlotte Elster Three-Body Scattering without Partial Waves, H. Liu, Ch. Elster, W. Gloeckle, AIP Conference Proceedings, Vol. 768, p. 430, NY 2005 (invited contribution) PI Eric Esarey C.G.R. Geddes, Cs. Toth, J. van Tilborg, E. Esarey, C.B. Schroeder, J.R. Cary and W.P. Leemans, "Guiding of Relativistic Laser Pulses by Preformed Plasma Channels," Phys. Rev. Lett., accepted (2005). C.G.R. Geddes, Cs. Toth, J. van Tilborg, E. Esarey, C.B. Schroeder, D.L. Bruhwiler, C. Nieter, J.R. Cary and W.P. Leemans, "Production of high quality electron bunches by dephasing and beam loading in channeled and unchanneled laser plasma accelerators," Phys. Plasmas 12, 056709 (2005). J.R. Cary, R. Giacone, C. Nieter, D.L. Bruhwiler, E. Esarey and W.P. Leemans, "Clean beams from optical injection with a cleanup pulse," Phys. Plasmas 12, 056704 (2005) C.G.R. Geddes, Cs. Toth, J. van Tilborg, E. Esarey, C.B. Schroeder, D.L. Bruhwiler, C. Nieter, J.R. Cary and W.P. Leemans, "High-quality electron beams from a laser wakefield accelerator using plasma-channel guiding," Nature 431 (2004), p. 538. P. Messmer and D.L. Bruhwiler, "A parallel electrostatic solver for the VORPAL code," Comp. Phys. Comm. 164 (2004), p. 118. PI Roland Faller Q. Sun, R. Faller J Phys Chem B 109,15714 (2005) Molecular Dynamics of a Polymer in Mixed Solvent: Atactic Polystyrene in a Mixture of Cyclohexane and N,N-Dimethylformamide PI William Fawley A.A. Zholents et al., "CURRENT-ENHANCED SASE USING AN OPTICAL LASER AND ITS APPLICATION TO THE LCLS", Proceedings of the 2004 FEL Conference, pp. 582-585. A.H. Lumpkin, W.M. Fawley, and D.W. Rule, "A CONCEPT FOR Z-DEPENDENT MICROBUNCHING MEASUREMENTS WITH COHERENT X-RAY TRANSITION RADIATION IN A SASE FEL", Proceedings of the 2004 FEL Conference, pp. 515-518. PI Andrew Felmy E.J. Bylaska, M. Dupuis, and P.G. Tratnyek (2005) Ab Initio Electronic Structure Study of One-Electron Reduction of Polychlorinated Ethylenes, J. Phys. Chem. A, vol. 109, 5905-5916. T.W. Swaddle, J. Rosenqvist, P. Yu, E. Bylaska, B.L. Phillips, W.H. Casey (2005) Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion, Science, vol. 308, 1450-1453. E.J. Bylaska, D.A. Dixon, A.R. Felmy, E. Apra, T.L. Windus, C.-G. Zhan, and P.G. Tratnyek (2004) The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from ab initio Electronic Structure Theory, J. Phys. Chem A, vol 108, 5883-5893. R. Miehr, P.G. Tratnyek, J.Z. Bandstra, M.M. Scherer, M.J. Alowitz, and E.J Bylaska (2004) Diversity of Contaminant Reduction Reactions by Zerovalent Iron: Role of the Reductate, Environ. Sci. Technol., vol. 38, 139-147. PI Graham Fleming Two-dimensional spectroscopy of electronic couplings in photosynthesis, T. Brixner, J. Stenger, H. M. Vaswani, M. Cho, R. E.Blankenship and G. R.Fleming, Nature, 434, 625 (2005). Exciton Analysis in 2D Electronic Spectroscopy, M. Cho, H. M. Vaswani, T. Brixner, J. Stenger and G. R. Fleming, J. Phys. Chem. B, 109, 10542 (2005). Carotenoid Cation Formation and the Regulation of Photosynthetic Light Harvesting, N.E. Holt, D. Zigmantas, L. Valkunas, X-P. Li, K. K. Niyogi and G. R. Fleming, Science, 307, 433-436 (2005). Electronic Couplings and Energy Transfer Dynamics in the Oxidized Primary Electron Donor of the Bacterial Reaction Center, X. J. Jordanides, G. D. Scholes, W. A. Shapley, J. R. Reimers, and G. R. Fleming. J. Phys. Chem. B., 108, 1753-1765 (2004). The Mechanism of Energy Transfer and Trapping in Photosystem I, H. M. Vaswani, M. Yang, A. Damjanovic, and G. R. Fleming. Femtochemistry and Femtobiology, Ultrafast Events in Molecular Science, eds. M.M. Martin and J. T. Hynes, Elsevier, 401-408 (2004). Toward an Understanding of the Mechanism of Nonphotochemical Quenching in Green Plants, N. E. Holt, G. R. Fleming, and K. K. Niyogi. Biochem. 43, 8281-8289 (2004). Quantum Mechanics for Plants, G. R. Fleming and G. D. Scholes. News and Views, Nature, 256-257 (2004). Femtosecond Fluorescence Upconversion Studies of Light Harvesting by Beta Carotene in Oxygenic Photosynthetic Core Proteins, N.E. Holt, J.T.M. Kennis, and G.R. Fleming. J Phys Chem B. 108, 19029-19035 (2004). The Design of Natural Photosynthetic Antenna Systems, H.M. Vaswani, N.E. Holt and G.R. Fleming. In Artificial Photosynthesis, Chapter 4. ed. A. Collings, Wiley VCH, 67-85 (2005). Lord George Porter Medal Lecture: Carotenoid-Chlorophyll Complexes: Ready-to- Harvest, N.E Holt, H.M. Vaswani, and G.R. Fleming, Pure and Applied Chemistry (IUPAC), 77, 925-945 (2005). PI Ching-Yao Fong M. C. Qian, C. Y. Fong, L. H. Yang, J. E. Pask, and S. Dag, 'Spin-polarized ballistic transport channel in a thin superlattice composed of half-metallic compound with zinc-blende structure', Phys. Rev. B71, 12414 (2005). S. Tongay, S. Dag, E. Durgun, R. T. Senger, C. Y. Fong, and S. Ciraci, 'Half-metallic propertie of linear chains composed og silicon- and corbon-transitional metel compounds', to appear in Phys. Rev. B. C. Y. Fong, M. C. Qian, 'Digital ferromagnetic heterostructure composed of Mn in Si', Bull. Am. Phys. Soc. 50, 1055 (2005). C. Y. Fong, M. C. Qian, W. Pickett, 'Spin-polarized ballistic transport in a thin superlattice of zincblende half metallic compounds', Bull. Am. Phys. Soc. 50, 1380 (2005). PI Michael Fox-Rabinovitz Fox-Rabinovitz, M. S., E. H. Berbery, L.L. Takacs, and R.C. Govindaraju,
2005: A multiyear ensemble simulation of the Park, R. J., K. E. Pickering, D. J. Allen, G. L. Stenchikov, M. S. Fox-Rabinovitz, 2004: Global simulation of tropospheric ozone using the University of Maryland Chemical Transport Model (UMD-CTM) 1. Model description and evaluation, J. Geophys. Res., 109, D09301, doi:10.1029/2003JD004266. Park, R. J., K. E. Pickering, D. J. Allen, G. L. Stenchikov, and M.S. Fox-Rabinovitz, 2004: Global simulation of tropospheric ozone using the University of Maryland Chemical Transport Model (UMD-CTM): 2. Regional downscaling of transport and chemistry over the Central United States. J. Geophys. Res., v. 109, D09303. Allen, D. J., K. E. Pickering, and M. Fox-Rabinovitz, 2004: Evaluation of pollutant outflow and CO sources during TRACE-P using model-calculated, aircraft-based, and MOPITT-derived CO concentrations, J. Geophys. Res., vol. 109, D15S03, doi:10.1029/2003JD2003004250. Krasnopolsky, V.M., M.S. Fox-Rabinovitz, and D.V. Chalikov, 2005: "New Approach to Calculation of Atmospheric Model Physics: Accurate and Fast Neural Network Emulation of Long Wave Radiation in a Climate Model", Mon. Wea. Rev., vol. 133, No. 5, pp. 1370-1383. PI Alberto Franceschetti A. Franceschetti and M.C. Troparevsky, "Screening of point charges in Si quantum dots", Phys. Rev. B (in press). R.F. Klie, J.P. Buban, M. Varela, A. Franceschetti, C. Jooss,Y. Zhu, N.D. Browning, S.T. Pantelides, and S.J. Pennycook, "Enhanced current transport at grain boundaries in high-Tc superconductors", Nature 435, 475 (2005). H.S. Baik, M. Kim, G.S. Park, S.A. Song, M. Varela, A. Franceschetti, S.T. Pantelides, and S.J. Pennycook, "Interface structure and non-stoichiometry in HfO2 dielectrics", Appl. Phys. Lett. 85, 672 (2004). PI Stuart Freedman "Measurement of Neutrino Oscillation with KamLAND: Evidence for Spectral Distortion", KamLAND Collaboration, Phys. Rev. Lett. 94, 081801 (2005). "Experimental Investigation of Geologically Produced Antineutrinos with KamLAND", KamLAND Collaboration, Nature 436, 499 (2005). "Results from KamLAND", A. Suzuki for the KamLAND collaboration, Nucl. Phys. Proc. Suppl. 137, 21 (2004). "KamLAND: Updated results", K. Inoue for the KamLAND collaboration, Nucl. Phys. Proc. Suppl. 145, 11 (2005). "The KamLAND anti-neutrino oscillation experiment", J. Maricic and J.G. Learned for the KamLAND collaboration, Contemp. Phys. 46, 1 (2005). "Measurement of reactor anti-nu/e oscillation with KamLAND", A. Kozlov for the KamLAND collaboration, Nucl. Phys. Proc. Suppl. 149, 131 (2005). PI Arthur Freeman Pressure effects on the electronic properties and superconductivity of the ?-pyrochlore oxides: AOs2O6 (A=Na, K, Rb, Cs) (R. Saniz and A. J. Freeman) Phys. Rev. B 72, 024522 (2005). Tunable Conductivity and Conduction Mechanism in a UV light activated electronic conductor (M. I. Bertoni, T. O. Mason, J. E. Medvedeva, A. J. Freeman, K. R. Poeppelmeier, and B. Delley), Journal of Applied Physics 97, 103713 (2005). Combining high conductivity with complete optical transparency: A band-structure approach (J.E. Medvedeva, and A.J. Freeman), Europhysics Letters 69, 583 (2005). Hopping versus bulk conductivity in transparent oxides: 12CaO.7Al2O3 (J.E. Medvedeva, and A.J. Freeman), Applied Physical Letters 85, 955 (2004). Electronic structure and light-induced conductivity in a transparent refractory oxide (J.E. Medvedeva, A.J. Freeman, M.I. Bertoni, and T.O. Mason), Phys. Rev. Lett. 93, 016408 (2004). PI Alex Friedman R. H. Cohen, A. Friedman, A. W. Molvik, A. Azevedo, M. A., Furman, J.-L. Vay, P. Stoltz, "Simulating Electron Cloud Effects in Heavy-Ion Accelerators," Nuclear Instruments and Methods in Physics Research A 544, 210 (2005). R. H. Cohen, A. Friedman, M. Kireeff Covo, S. M. Lund, A. W. Molvik, F. M.
Bieniosek, P. A. Seidl, J.-L. Vay, P. Stoltz, A. Friedman, "Simulation of Intense Beams for Heavy Ion Fusion," Nuclear Instruments and Methods in Physics Research A 544, 160 (2005). D. P. Grote, "Simulation of Integrated Beam Experiment Design," Nuclear Instruments and Methods in Physics Research A 544, 360 (2005). S. M. Lund, D. P. Grote, E. P. Lee, R. C. Davidson, "Simulations of Beam Emittance Growth from the Collective Relaxation of Space-Charge Non-uniformities," Nuclear Instruments and Methods in Physics Research A 544, 472 (2005). W. M. Sharp, J. J. Barnard, D. P. Grote, C. M. Celata, S. S. Yu, D. V. Rose, D. R. Welch, "Simulation of Drift-Compression for Heavy-Ion-Fusion," Nuclear Instruments and Methods in Physics Research A 544, 398 (2005). W. M. Sharp, D. A. Callahan, M. Tabak, S. S. Yu, P. F. Petersen, D. V. Rose, D. R. Welch, "Chamber-Transport Simulation Results for Heavy-Ion Fusion," Nucl. Fusion 44, S221-S227, (2004). J.-L. Vay, P. Colella, P. McCorquodale, D. B. Serafini, B. Van Straalen, A. Friedman, D.P. Grote, J.-C., Adam, A. H. H'eron, "Application of Adaptive Mesh Refinement to Particle-In-Cell Simulations of Plasmas and Beams", Phys. Plasmas 11, 2928-2934, (2004). J.-L. Vay, P. Colella, A. Friedman, D. P. Grote, P. McCorquodale, D. B. Serafini, "Implementations of Mesh Refinement schemes for Particle-In-Cell Plasma Simulations", Comput. Phys. Commun. (in press, 2005). E. Sonnendrucker, F. Filbet, A. Friedman, PI Charlotte Froese-Fischer Breit-Pauli energy levels, transition probabilities and lifetimes for 3d5 levels in Fe IV of astrophysical interest C. Froese Fischer and R. H. Rubin Mon. Not. Royal Astron. Soc. 355 461-474 (2004): erratum ibid 355 1400 (2004). Angular integrations using symbolic state expansions C. Froese Fischer and D. Ellis Lithuanian J. Physics 44 121-134 (2004) Breit-Pauli oscillator strengths, lifetimes and Einstein A-coefficients in singly ionized sulphur Physica Scripta 72 172-184 (2005) Breit-Pauli lifetimes and transition probabilities for Si I C. Froese Fischer Physical Review A 71 042506 (2005) Relativistic calculations for highly charged ions C. Froese Fischer Nucl. Inst. Meth. Phys. Res. B: 235 100-104 (2005) Relativistic energy levels, lifetimes, and transition probabilities for the Na-like to Ar-like sequences C. Froese Fischer, G. Tachiev, and A., Irimia Atom. Data Nucl. Data Tables (accepted) PI Inez Fung Fung, Inez Fung, Bonfils, C., I. Angert, A., S. Biraud, C. Bonfils, W. Buermann, and Lintner, B., A. Gilliland, Bonfils C, A. Angert, C.C. Henning, S. Biraud, S.C. Doney and Angert, A., Sebastien Biraud , Celine Bonfils , Cara Henning , Wolfgang
Buermann , Jorge Pinzon , Compton Tucker , Inez Fung (2005). "Drier
summers cancel out the CO2 uptake enhancement induced by warmer springs".
Proc. Nat. Acad. Sci. ( PI Giulia Galli-Gygi Theoretical study of biotin adsorption on the clean and hydroxylated Si-SiC(001) surface, Y.Kanai, G.Cicero, A.Selloni, R.Car and G.Galli, J.Phys.Chem.B 109, 13656 (2005). Growth of carbon nanotubes on iron nanoparticle : microscopic mechanism from a- initio molecular dynamics, J.-Y. Raty, F,Gygi and G.Galli , Phys.Rev.Lett. 95, 096103 2005 (in press). [Article featured on the cover]. Water at a hydrophilic solid surface probed by first principles molecular dynamics: inhomogeneous, thin layers of dense fluid, G.Cicero, J.Grossman, A.Catellani and G.Galli, J.Amer.Chem.Soc.127, 6830 (2005). Theory of alkyl-terminated silicon quantum dots, F.Reboredo and G.Galli, J.Phys.ChemB. 109, 1072 (2005). "Doping the undopable", G.Galli, Nature 436, 32 (2005). "The electronic structure of water within Density Functional Theory", D.Prendergast, J.Grossman, and G.Galli, J.Chem.Phys. 123, 014501 (2005). "First principles studies of nanodiamond opctical and electronic
properties", J.-Y.Raty and G.Galli, Comp. Phys.Comm. 169, 14 (2005). PI Alan Garfinkel Fukumoto, G. H., S. T. Lamp, C.
Motter, J. H. Bridge, A. Garfinkel and J. I. Goldhaber (2005). Metabolic
inhibition alters subcellular calcium release patterns in rat ventricular
myocytes: implications for defective excitation-contraction coupling during
cardiac ischemia and failure. Circ
Res 96(5): 551-7. Weiss, J. N., Z. Qu, P. S. Chen, S. F. Lin, H. S. Karagueuzian, H. Hayashi, A. Garfinkel and A. Karma (2005). The dynamics of cardiac fibrillation. Circulation 112(8): 1232-40. Wu, T. J., S. F. Lin, A. Baher, Z. Qu, A. Garfinkel, J. N. Weiss, C. T. Ting and P. S. Chen (2004). Mother rotors and the mechanisms of D600-induced type 2 ventricular fibrillation. Circulation 110(15): 2110-8. Submitted to Circulation: Fagen Xie, Zhilin Qu, Carin Siegerman, Marta Vakulenko, Kalyanam Shivkumar, James N. Weiss and Alan Garfinkel: The Effects of Atrial Anatomy on Human Atrial Fibrillation: a Simulation Study. PI Bruce Garrett B.S. Thomas, N.A. Marks, L.R. Corrales and R. Devanathan, "Threshold displacement energies in rutile TiO2: A molecular dynamics simulation study", Nucl. Instr. and Meth. B (in press). L.R. Corrales and R. Devanathan, 'Characterization of Energy Conservation in Primary S. S. Xantheas, G. S. Fanourgakis, E. Apra and S. S. Xantheas, J. Chem. Phys. 121, 2655 (2004). PI Steven Ghan Ghan, S. J., and T. Shippert, 2005: Load balancing and scalability of a subgrid orography scheme in a global climate model. Int. J. High Performance Comput. Appl., in press. Ghan, S. J., T. Shippert, and J. Fox, 2005: Physically-based global downscaling: Regional evaluation. J. Climate, accepted. PI Ahmed Ghoniem Y. M. Marzouk, A. F. Ghoniem, and D. Wee. Simulations of high Reynolds
number transverse jets and analysis of the underlying vortical structures. 43rd
AIAA Aerospace Sciences Meeting Conference and Exhibit, D. Wee, Y. M. Marzouk, and A. F. Ghoniem, Lagrangian simulation of a jet in
crossflow at a finite Reynolds number. 43rd AIAA Aerospace Sciences Meeting and
Exhibit, R. Speth, Y. M. Marzouk, and A. F. Ghoniem, Impact of hydrogen addition on
flame response to stretch and curvature. 43rd AIAA Aerospace Sciences Meeting
and Exhibit, R. Speth, Y. M. Marzouk, and A. F. Ghoniem, A quasi-one-dimensional unsteady
laminar flame formulation with independent strain rate and curvature. 3rd MIT
Conference on Computational Fluid and Solid Mechanics, Y. M. Marzouk and A. F. Ghoniem. K-means clustering for partition and dynamic load balance of parallel hierarchical N-body simulation. Journal of Computational Physics. 207:493-528 (2005) Y. M. Marzouk and A. F. Ghoniem. Vorticity structure and evolution in a transverse jet. Submitted to Journal of Fluid Mechanics. D. Wee and A. F. Ghoniem. Modified interpolation kernels for treating diffusion and remeshing in vortex methods. Journal of Computational Physics. (In print) PI James Glimm A Simple Package for Front Tracking, Jian Du, Brian Fix, James Glimm, Xiaolin Li, Yunhua Li, Lingling Wu, accepted by J. Comp. Phys., 2005, in press. Shock Wave Interactions in Spherical and Perturbed Spherical Geometries, S. Dutta, E. George, J. Glimm, J. Grove, H. Jin, T. Lee, X. Li, D. H. Sharp, K. Ye, Y. Yu, Y. Zhang and M. Zhao, Nonlinear Analysis, Elsevier, 2004, In press. Jet Simulation in a Diesel Engine, James Glimm, M.-N. Kim, X.-L. Li, R. Samulyak and Z.-L. Xu, MIT Conference on Computational Fluid and Solid Mechanics, Elsevier Science, In press, 2004. Errors in Numerical Solutions of Spherically Symmetric Shock Physics Problems J. Glimm, J. W. Grove, Y. Kang, T. Lee, X. Li, D. H. Sharp, Y. Yu, K. Ye and M. Zhao, Contemporary Mathematics, 371, pp. 163--179, 2005. Self similarity of Rayleigh-Taylor mixing rates, E. George and J. Glimm, Phys. Fluids, 17, pp. 054101-1--154101-13, 2005. Rayleigh-Taylor Mixing Rates for Compressible Flow, H. Jin, X. F. Liu, T. Lu, B. Cheng, J. Glimm and D. H. Sharp, Phys. Fluids, 17, pp. 1-10, 2005. Statistical Riemann Problems and a Composition Law for Errors in Numerical Solutions of Shock Physics Problems, SISC, 26, pp. 666-697, 2004. Spherical Richtmyer-Meshkov Instability for Axisymmetric Flow, S. Dutta, J. Glimm, J. W. Grove, D. H. Sharp and Y. Zhang, Mathematics and Computers in Simulations, 65, pp. 417--430, 2004. A multiphase Flow Model for the Unstable Mixing of Layered Incompressible Materials, B. Cheng, J. Glimm, D. H. Sharp and Y. Yu, Phys. of Fluids, 17, 2005. S. Dutta, J. Glimm, J. W. Grove, D. H. Sharp, and Y. Zhang, Error Comparison in Tracked and Untracked Spherical Simulations, Computers and Mathematics with Applications, 2004, 48, 1733--1747. J. Glimm, J. Glimm, H. Jin, and Y. Zhang, Front Tracking for Multiphase Fluid Mixing, Computational Methods in Multiphase Flow II, 2004, 13--22, A. A. Mammoli, C. A. Brebbia, WIT Press, Southampton, UK. J. Glimm, X.-L. Li, and Z.-L. Xu, Front Tracking Algorithm Using Adaptively Refined Meshes, Proceedings of the 2003 Chicago Workshop on adaptive Mesh Refinement Methods, the Lecture Notes in Computational Science and Engineering, ISSN: 1439-7358, 2004. T. Lu, R. Samulyak, and J. Glimm, Direct Numerical Simulation of Bubbly Flows and its Applications, Phys. Fluids, 2004. Z. L. Xu, M. Kim, W. Oh, J. Glimm, R. Samulyak, X. L. Li, and C. Tzanos, Atomization of a High Speed Jet, Physics of Fluids, in press, 2005 Y. Zhang, J. Glimm, and S. Dutta, Tracked Flame Simulation for Type Ia Supernova, bookProceeding of Third MIT Conference, 2005, Elsevier, accepted. PI Yousry Gohar Yousry Gohar, Blanket Design And Optimization Demonstrations Of The First Wall/Blanket/Shield Design And Optimization System (BSDOS), Fusion Technology Volume 48, May 2005 PI Yadin Goldschmidt ``Flux melting in BSCCO: Incorporating both electromagnetic and Josephson couplings'', S. Tyagi and Y. Y. Goldschmidt, Phys. Rev. B 70, 024501 (2004). ``String solutions to the 2D Sine-Gordon equation: Application to the
Josephson interaction in high-temperature superconductors'', Y. Y. Goldschmidt
and ``Molecular dynamics of pancake vortices with realistic interactions: Observing the vortex lattice melting transition'', Y. Y. Goldschmidt, Phys. Rev. B 72, 064518 (2005). PI Balasubraman Govindasamy Iorio, J., P. Duffy, B. Govindasamy, S. Thompson, 2004: Effects of increased
resolution on the simulation of daily precipitation statistics in the Govindasamy, B., S. Thompson, A. Mirin, M. Wickett, K. Caldeira, C. Delire, 2005: Increase of carbon-cycle feedback with climate sensitivity: Results from a coupled climate and carbon cycle model, Tellus, 57(B), 153-163. G. Bala, A. Mirin, M. Wickett, K. Caldeira, C. Delire, 2005: Multi-century changes to global climate and carbon cycle: Results from a coupled climate and carbon cycle model, J. Climate (in press) Oliker, L., J. Carter, M. Wehner, A. Canning, S. Ethier, B. Govindasamy, A.
Mirin, D. Parks, 2005: Leading computational methods on scalar and vector
platforms, SC 2005 High Performance computing, networking, and storage
conference, Thompson, S.., B. Govindasamy and coauthors, 2004: Quantifying the effects of Co2-fertilized vegetation on future global climate and carbon dynamics, Geophys. Res. Lett., 31, L23211. PI Stephen Gray Controlled spatiotemporal excitation of metal nanoparticles with chirped optical pulses T.-W. Lee and S. K. Gray, Phys. Rev. B, 71, 035423 (1-9) (2005). Near-field photochemical imaging of noble metal nanostructures C. Hubert, A. Rumyantsev, G. Lerondel, J. Grand, S. Kostcheev, L. Billot, A. Vial, R. Bachelot, P. Royer, S.-H. Chang, S. K. Gray, G. P. Wiederrecht, and G. C. Schatz, Nano Letters 5, 615-619 (2005). An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics D. M. Medvedev, E. M. Goldfield, and S. K. Gray, Comp. Phys. Comm. 166, 94-108 (2005). Regenerated surface plasmon polaritons T.-W. Lee and S. K. Gray, Appl. Phys. Lett., 86, 141105 (3 pages) (2005). Surface plasmon generation and light transmission by isolated nanoholes and arrays of nanoholes in thin metal films S.-H. Chang and S. K. Gray, Optics. Express, 13, 3151 -3165 (2005). Fourier spectral simulations and Gegenbauer reconstructions for electromagnetic waves in the presence of a metal nanoparticle M. S. Min, T.-W. Lee, P. F. Fischer, and S. K. Gray, J. Comp. Phys., in press (2005). Methyl radical: ab initio global potential energy surface, vibrational levels, and partition function D. M. Medvedev, L. B. Harding, and S. K. Gray, Mol. Phys., in press (2005). Surface plasmon waves in large-area subwavelength hole arrays E.-S. Kwak, J. Henzie, S.-H. Chang, S. K. Gray, G. C. Schatz, and T. W. Odom, Nano Letters, in press (2005). PI Chris Greene "Theoretical study of dissociative recombination of C_2v triatomic ions: application to H2D and D2H . V. Kokoouline and C.H. Greene accepted for publication in Phys. Rev. A "Theoretical study of the H3 ion dissociative recombination process. Review." V. Kokoouline and C.H. Greene J. Phys.: Conf. Ser. 4: 74-82 (2005) "Electron-molecule scattering calculations in a 3D finite element R-matrix approach" S. Tonzani and C. H. Greene J. Chem. Phys. 122, 014111 (2005) "Low energy electron scattering from DNA and RNA bases: shape
resonances and radiation damage" PI Keith Gubbins A. Striolo, K. E. Gubbins, T. D. Burchell, J. M. Simonson, D. R. Cole, M. S. Gruszkiewicz, A. A. Chialvo and P. T. Cummings, "Temperature Effect on Water Adsorption in Porous Carbons, Langmuir, accepted (2005) A. Striolo, C. McCabe, and P. T. Cummings, "Effective Interactions between Polyhedral Oligomeric Silsesquioxanes in Hexadecane from Molecular Simulation", Macromolecules, accepted (2005) B. Coasne, F. R. Hung, R. J.�M. Pellenq, F. R. Siperstein, and K. E. Gubbins, "Adsorption of simple gases in MCM-41 materials: the role of surface roughness", Langmuir, accepted (2005) F. R. Hung, B. Coasne, K. E. Gubbins, F. R. Siperstein, and M. Sliwinska-Bartkowiak, "A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials", Stud. Surf. Sci. Catal., accepted (2005) B. Coasne, J. Czwartos, K. E. Gubbins, F. R. Hung and M. Sliwinska-Bartkowiak, "Confinement effect on freezing of binary mixtures", Stud. Surf. Sci. Catal., accepted (2005) J. Czwartos, B. Coasne, K. E. Gubbins, F. R. Hung and M. Sliwinska-Bartkowiak, "Freezing and melting of azeotrope mixtures confined in nanopores: experiment and molecular simulation", Mol. Phys. 103, 3103 (2005) F. R. Hung, B. Coasne, E. E. Santiso, K. E. Gubbins, F. R. Siperstein and M. Sliwinska-Bartkowiak, "Molecular modeling of freezing of simple fluids confined within carbon nanotubes", J. Chem. Phys. 122, 144706 (2005) M. Sliwinska-Bartkowiak, F. R. Hung, E. E. Santiso, B. Coasne, F. R. Siperstein and K. E. Gubbins, "Effect of confinement on freezing of CCl4 in cylindrical pores", Adsorption 11, 391 (2005) A. Striolo, C. McCabe and P. T. Cummings, "Thermodynamic and transport properties of polyhedral oligomeric sislesquioxanes in poly(dimethylsiloxane)", J. Phys. Chem. B 109, 14300 (2005) A. Striolo, A. A. Chialvo, K. E. Gubbins and P. T. Cummings, "Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation", J. Chem. Phys. 122, 234712 (2005) A. Striolo, P. K. Naicker, A. A. Chialvo, P. T. Cummings and K. E. Gubbins, "Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylindrical Nanopores", Adsorption 11, 397 (2005) A. Striolo, K. E. Gubbins, A. A. Chialvo and P. T. Cummings, "Effect of Pore Connectivity on Water Adsorption Isotherms in Non-Activated Graphitic Nanopores", Adsorption 11, 337 (2005) PI Maciej Gutowski I.N. Yakovkin, M. Gutowski, The SrTiO3/Si(001) Epitaxial Interface: A Density Functional Theory Study, Phys. Rev. B, 70, 165319, (2004). A. Gutowska, L. Li, Y. Shin, Ch. Wang, S. Li, J. Linehan, R. Scott Smith, B. Kay, B. Schmid, W. Shaw, M. Gutowski, and T. Autrey, Nano-Scaffold Mediates Hydrogen Release and Reactivity of Ammonia Borane, Angew. Chem. Int. Ed., 44, 2, (2005). D. A. Dixon, M. Gutowski, Thermodynamic Properties of Molecular Borane Amines, BH4-, and NH4+ for Chemical Hydrogen Storage Systems from Ab Initio Electronic Structure Theory, J. Phys. Chem. A., 109, 5129, (2005). M. Gutowski, T. Autrey, J. Linehan, Favorable Energetics of Hydrogen Release and Uptake in the NHxBHx Compounds (x=4-1). A Density Functional Theory Study, J. Phys. Chem. B, accepted for publication. M. Haranczyk, J. Rak, M. Gutowski, D. Radisic, S.T. Stokes, J.M. Nilles, K.H. Bowen, Effect of Hydrogen Bonding on Barrier-Free Proton Transfer in Anionic Complexes of Uracil with Weak Acids: (U_HCN)- versus (U_H2S)-, Isr. J. Chem. (Joshua Jortner special issue), 44, 157, (2004). M. Haranczyk, M Gutowski, Valance and Dipole-Bound Anions of the Most Stable Tautomers of Guanine, J. Am. Chem. Soc., 127, 699, (2005). I. Dabkowska, M. Gutowski, J. Rak, Interaction with Glycine Increases the Stability of a Mutagenic Tautomer of Uracil. A Density Functional Theory Study, J. Am. Chem. Soc., 127, 2238, (2005). M. Haranczyk, J. Rak, M. Gutowski, D. Radisic, S.T. Stokes, J.M. Nilles, K.H. Bowen, Effect of Hydrogen Bonding on Barrier-Free Proton Transfer in Anionic Complexes of Uracil with Weak Acids: (U_HCN)- versus (U_H2S)-, Isr. J. Chem. (Joshua Jortner special issue), 44, 157, (2004). M. Haranczyk, M Gutowski, Valance and Dipole-Bound Anions of the Most Stable Tautomers of Guanine, J. Am. Chem. Soc., 127, 699, (2005). I. Dabkowska, M. Gutowski, J. Rak, Interaction with Glycine Increases the Stability of a Mutagenic Tautomer of Uracil. A Density Functional Theory Study, J. Am. Chem. Soc., 127, 2238, (2005). D. Radisic, K.H. Bowen, Jr., I. Dabkowska, P. Storoniak, J. Rak, M. Gutowski, The AT Base Pair Anion vs. (9-methyl-A)(1-methyl-T) Base Pair Anion, J. Am. Chem. Soc., 127, 6443, (2005). R. Bachorz, J. Rak, M. Gutowski, Stabilization of Very Rare Tautomers of Uracil by an Excess Electron, Phys. Chem. Chem. Phys., 7, 2116, (2005). R.Bachorz, M. Haranczyk, I. Dabkowska, J. Rak, M. Gutowski, Anion of the Formic Acid Dimer as a Model for Intermolecular Proton Transfer Induced by a pi* Excess Electron, J. Chem. Phys., 122, 204304, (2005). M. Haranczyk, J. Rak, M. Gutowski, D. Rasisic, S.T. Stokes, K.H. Bowen, Intermolecular Proton Transfer in Anionic Complexes of Uracil with Alcohols, J. Phys. Chem. B, 109, 13383, (2005). B.C. Garrett, D.A. Dixon, D.M. Camaioni, D.M. Chipman, M.A. Johnson, C.D. Jonah, G.A. Kimmel, J.H. Miller, T. Rescigno, P.J. Rossky, S.S. Xantheas, S.D. Colson, A.H. Laufer, D. Ray, P.F. Barbara, K.H. Bowen, S.E. Bradforth, I. Carmichael, L. Corrales, J.P. Cowin, M. Dupuis, J.A. Franz, M. Gutowski, K.D Jordon, B.D Kay, C.W Mccurdy, D. Meisel, S. Mukamel, A.R. Nilsson, T.M. Orlando, N.G. Petrik, S.M. Pimblott, J.R. Rustad, G.K. Schenter, S.J. Singer, L Wang, D.M. Bartels, K.H. Becker, J.V. Coe, K.B. Eisenthal, J.A. La Verne, S.V. Lymar, T.E. Madey, A. Tokmakoff, C. Wittig, and T.S. Zwier, The Role of Water on Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances, Chem. Rev., 105, 355, (2005). M. Haranczyk, M. Gutowski, Finding Adiabatically Bound Anions of Guanine through Combinatorial-Computational Approach, Angew. Chem. Int. Ed., accepted for publication. M. Haranczyk, J. Rak, M. Gutowski, Stabilization of Very Rare Tautomers of 1-methylcytosine by an Excess Electron, J. Phys. Chem. A. (Jack Simons Festschrift), 107, issue 097, xxxx, (2005). PI Parvez Guzdar Nusinovich GS, Sinitsyn EV, Velikovich L, et al. Startup-scenarios in high-power gyrotrons IEEE TRANSACTIONS ON PLASMA SCIENCE 32 (3): 841-852 Part 1 JUN 2004 Miao YY, Antonsen TM, Nusinovich GS, et al. Prebunching of electrons in harmonic-multiplying cluster-cavity gyro-amplifiers IEEE TRANSACTIONS ON PLASMA SCIENCE 32 (3): 970-980 Part 1 JUN 2004 PI Stephan Haas Phys. Rev. B 72, 024440 (2005) Phys. Rev. Lett. 94, 197204 (2005) Phys. Rev. Lett. 94, 147208 (2005) Phys. Rev. Lett. 93, 167203 (2004) J. Appl. Phys. 98, 044508 (2005) Appl. Phys. Lett. 85, 121 (2004) Phys. St. Sol. B 242, 363 (2005) Europhysics Lett. 68, 720 (2004) PI Edward Hamilton Peronne E, Poulsen MD, Stapelfeldt H, et al. Nonadiabatic laser-induced alignment of iodobenzene molecules Phys. Rev. A 70 (6): Art. No. 063410 DEC 2004 Seideman T and Hamilton E Nonadiabatic alignment by intense pulses. Concepts, theory, and directions. Advances in Atomic, Molecular, and Optical Physics 52, 2005 (accepted, to be published) PI Bruce Harmon R. Biswas J. Ahn, T. Lee, J.-H. Lee, Y.S. Kim, C.H. Kim, R. Biswas, Z.-Y.Li and K. M. Ho, Impedance of photonic crystals and photonic crystal waveguides, Applied Physics Letters.84, (8) 1254 (2004). Virtual Journal of Nanoscience and Technology 9, (March 1 2004). Z. Y. Li and K. M. Ho, "Anomalous propagation loss in photonic crystal waveguides", Phys. Rev. Lett. 92, 063904 (2004). "Finding the Reconstructions of Semiconductor Surfaces via a Genetic Algorithm", F. C. Chuang, C. V. Ciobanu, V. B. Shenoy, C. Z. Wang, and K. M. Ho, Surf. Sci. Lett., 573, L375 (2004). "Structure of Si(114) determined by global optimization methods", F. C. Chuang, C. V. Ciobanu, C. Predescu, C. Z. Wang, and K. M. Ho, Surf. Sci. 578, 183 (2005). "A first-principles studies of group IV dimmer chains on Si(100)", T. L. Chan, C. Z. Wang, Z. Y. Lu, K. M. Ho, Phys. Rev. B 72, 045405 (2005). "Interface relaxation and electronic corrugation in the Pb/Si(111)-Pb-a-R3xR3", M. Hupalo, V. Yeh, T. L. Chan, C. Z. Wang, K. M. Ho, and M. C. Tringides, Phys. Rev. B 71, 193408 (2005). "Model reconstructions for the Si(337) orientation", F. C. Chuang, C. V. Ciobanu, C. Z. Wang, and K. M. Ho, J. Appl. Phys. (accepted). "An ab initio calculation of the structure and energies of {1012} twin boundaries in Zr, Ti and Mg", J. R. Morris, Y. Y. Ye and M. H. Yoo, Phil. Mag. 85, 233 (2005). "Ab initio calculation of bulk and defect properties of ductile rare-earth intermetallic compounds", J. R. Morris, Y. Y. Ye, Y. B. Lee, B. N. Harmon, K A. Gschneidner, Jr., and Alan M. Russell, Acta Mat. 52, 4849-4857 (2004). "Physical trends in amorphous carbon: a tight-binding molecular dynamics study", C. Mathioudakis, G. Kopidakis, P. C. Kelires, C. Z. Wang, and K. M. Ho, Phys. Rev. B 70, 125202 (2004). "Core energy and peierls stress of screw dislocation in Molybdenum: a periodic cell tight-binding study", Ju Li, C. Z. Wang, J.-P. Chang, W. Cai, V. Bulatov, K. M. Ho, and S. Yip Phys. Rev. B 70, 104113 (2004). "Representation of Electronic Structures in Crystals in Terms of Highly Localized Quansiatomic Minimal Basis Orbitals", W.C. Lu, C.Z. Wang, Z. L. Chan, K. Ruedenberg, and K. M. Ho, Phys. Rev. B (Rapid Communications) 70, 041101 (2004). "Tight-binding molecular dynamics for carbon and applications to nanostructure formation", C. Z. Wang and K. M. Ho, J. Computational and Theoretical Nanoscience 1, 1 (2004). PI Charles Harris Kling, M. F.; Cahoon, J. F.; Glascoe, E. A.; Shanoski, J. E.; Harris, C. B. The Role of Odd-electron Intermediates and In-cage Electron Transfer in Ultrafast Photochemical Disproportionation Reactions in Lewis Bases. J. Am. Chem. Soc. 2004, 126, 11414-11415. Shanoski, J.E.; Payne, C.K.; Kling, M.F.; Glascoe, E.A.; Harris, C.B. Ultrafast Infrared Mechanistic Studies of the Interaction of 1-Hexyne with Group 6 Hexacarbonyl Complexes. Organometallics 2005, 24, 1852-1859. Snee, P.T.; Shanoski, J.; Harris, C.B. Mechanism of Ligand Exchange Studied using Transition Path Sampling. J. Am. Chem. Soc. 2005, 127, 1286-1290. Cahoon, J.F.; Kling, M.F.; Schmatz, S.; Harris, C.B. 19-Electron Intermediates and Cage-Effects in the Photochemical Disproportionation of [CpW(CO)3]2 with Lewis Bases. J. Am. Chem. Soc. 2005, 127, Garrett-Roe, S.; Shipman, S.T.; Szymanski, P.; Strader, M.L.; Yang, A.;
Harris, C.B. "Ultrafast Electron Dynamics at Dielectric/Metal Interfaces:
Intraband Relaxation of PI Robert Harrison Ryan Olson, Sergey Varganov, Mark S. Gordon and Horia Metiu. (2005): The binding of the noble metal cations Au+ and Ag+ to propene. Chemical Physics Letters, Volume 412, 416-419. Olson R. M., Varganov S., Gordon M., Metiu H., Chretien S., Piecuch P., Kowalski K., Kucharski S. A., Musial M. (2005): Where does the planar-to-nonplanar turnover occur in small gold clusters? Journal of the American Chemical Society 127, 1049-1052. Varganov S. A., Olson R. M., Gordon M. S., Metiu H. (2004): A study of the reaction of molecular hydrogen with small gold clusters. Journal of Chemical Physics 120, 5169-5175. PI Martin Head-Gordon Auxiliary basis expansions for large-scale electronic structure calculations, Y. Jung, A. Sodt, P.M.W. Gill and M. Head-Gordon, Proc. Nat. Acad. USA 102, 6692-6697 (2005). Search for stratospheric bromine reservoir species: Theoretical study of the stability of mono-, tri-, and pentacoordinated bromine compounds, T. J. Lee, C. N. Mejia, G. J. O. Beran, and M. Head-Gordon, J. Phys. Chem. A 109, 8133 (2005). A local correlation model that yields intrinsically smooth potential energy surfaces, J.E. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005). Scaled opposite spin second order Moller-Plesset theory with improved physical description of long- range dispersion interactions, R.C. Lochan, Y. Jung, and M. Head-Gordon, J. Phys. Chem. A 109, 7598 -7605 (2005). Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/ radical versus radical/cation dimerizations, D. Small, V. Zaitsev, Y. Jung, S. V. Rosokha, M. Head-Gordon, and J. K. Kochi, J. Am. Chem. Soc. 126, 13850 (2004). Pan, A.C, J.P. Garrahan and D. Berthier, L. D. Chandler and J.P.Garrahan. "Length scale for the onset of Fickian diffusion in super- cooled liquids," Euro. Phys. Lett. 69, 320-326 (2005). Merolle, M., J.P. Garrahan and D. Jung, Y.J., J.P. Garrahan and D. Chandler, " Dynamical exchanges in facilitated models of supercooled liquids, " cond-mat /0504535; J.Chem. Phys., in press (2005). Pan, A.C., " Rotational correlation and dynamic heterogeneity in a kinetically constrained lattice gas," cond-mat/0506778; J. Chem. Phys., in press (2005). Pan, A. and D. Pan, A.C, J.P. Garrahan and D. "An orbital-based definition of radical and multiradical character", A. D. Dutoi, Y. Jung, and M. Head-Gordon, J. Phys. Chem. A 108, 10270 (2004). "Ultrafast photoinitiated long-range electron transfer in cyclophane-bridged zincporphyrin-quinone complexes via conical intersections", A. Dreuw, G. A. Worth, L. S. Cederbaum, and M. Head-Gordon, J. Phys. Chem. B 108, 19049 (2004). "An orbital-based definition of radical and multiradical character", A. D. Dutoi, |