Publications
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2006.
Catalysis by doped oxides: CO oxidation by AuxCe1-xO2. Journal of Catalysis. 245:205-214.
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2007. Convergence of third order correlation energy in atoms and molecules. Journal of Computational Chemistry. 28:547-554.
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2007. Dangling-bond defects and hydrogen passivation in germanium. Appl. Phys. Lett.. 91:142101.
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2007. An Efficient Real Space Method for Orbital-Free Density-Functional Theory. Comm. Comp. Phys.. 2 (2):334-357.
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2007. Hydrogen multicenter bonds. Nature Materials. 6:44-47.
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2007. Hydrogen-related defects in sodium alanate. Journal of Alloys and Compounds. Proceedings of the International Symposium on Metal-Hydrogen Systems, Fundamentals and Applications (MH2006):446-447,459-461.
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2007. Microscopic origins of surface states on nitride surfaces. J. Appl. Phys.. 101:81704.
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2007. Numerical Simulation of an Electroweak Oscillon. Physical Review D. 76:85017.
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2007. Probing the structural hierarchy and energy landscape of an RNA T-loop hairpin. Nucleic Acids Res. 35:6995-7002.
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2007. Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials. Physica B. Physics of Condensed Matter
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2008. Carbon-nitrogen molecules in GaAs and GaP. Phys. Rev. B. 77:195209.
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2008. Catalysis by very small Au clusters. Current Opinion in Solid State and Materials Science. 11(5-6):62-75.
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2008. CO Oxidation by Rutile TiO2(110) Doped with V, W, Cr, Mo, and Mn. J. Phys. Chem. C. 112:12398.
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2008. Computational Methods in Nanostructure Design: Replica Exchange Simulations of Self-Assembling Peptides. G.Bellesia, S. Lampoudi, S. & J.-E. Shea. 474:9.
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2008. Computational studies of conductivity in wide-band-gap semiconductors and oxides. J. Phys.. Condens. Matter:20.
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2008. Cytoskeleton mediated effective elastic properties of model red blood cell membranes. J. Chem. Phys.. 129:65101.
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2008. Elastic Modeling of Biomembranes and Lipid Bilayers. Annual Review of Physical Chemistry. 59:685-712.
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2008. Electrical activity of hydrogen impurities in GaSb: First-principles calculations. Phys. Rev. B. 78:35204.
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2008. Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition. Phys. Rev. B. 78:155107.
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2008. Energetics of infinite homopolypeptide chains: a new look at commonly used force fields. J Phys Chem B. 112:6872.
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2008. Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules. J. Chem. Phys.. 128:44714.
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2008. Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides. Phys. Rev. Lett.. 100:45505.
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2008. A numerical study of the electrostatic properties of two finite-width charged dielectric slabs in water. J. Chem. Phys.. 129:134511.
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