Publications

Export 605 results:
2007
Shapovalov V., Metiu H..  2007.  Catalysis by doped oxides: CO oxidation by AuxCe1-xO2. Journal of Catalysis. 245:205-214.
Kahn K., Granovsky A.A, Noga J..  2007.  Convergence of third order correlation energy in atoms and molecules. Journal of Computational Chemistry. 28:547-554.
Weber J.R, Janotti A., Rinke P., Van de Walle C.G.  2007.  Dangling-bond defects and hydrogen passivation in germanium. Appl. Phys. Lett.. 91:142101.
García-Cervera C.J.  2007.  An Efficient Real Space Method for Orbital-Free Density-Functional Theory. Comm. Comp. Phys.. 2 (2):334-357.
Janotti A., Van de Walle C.G.  2007.  Hydrogen multicenter bonds. Nature Materials. 6:44-47.
Peles A., Van de Walle C.G..  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.
Van de Walle C.G, Segev D..  2007.  Microscopic origins of surface states on nitride surfaces. J. Appl. Phys.. 101:81704.
Graham N..  2007.  Numerical Simulation of an Electroweak Oscillon. Physical Review D. 76:85017.
Zhuang Z., Jaeger L., Shea J.-E..  2007.  Probing the structural hierarchy and energy landscape of an RNA T-loop hairpin. Nucleic Acids Res. 35:6995-7002.
2008
Van de Walle C.G, Pelesa A., Janottia A., Wilson-Shorta G.B..  2008.  Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials. Physica B. Physics of Condensed Matter
Limpijumnong S., Reunchan P., Janotti A., Van de Walle C.G.  2008.  Carbon-nitrogen molecules in GaAs and GaP. Phys. Rev. B. 77:195209.
Chrétien S., Buratto S.K, Metiu H..  2008.  Catalysis by very small Au clusters. Current Opinion in Solid State and Materials Science. 11(5-6):62-75.
Kim HYou, Lee HMo, Pala R.GS, Shapovalov V., Metiu H..  2008.  CO Oxidation by Rutile TiO2(110) Doped with V, W, Cr, Mo, and Mn. J. Phys. Chem. C. 112:12398.
Bellesia G., Lampoudi S., . S, Shea J.-E..  2008.  Computational Methods in Nanostructure Design: Replica Exchange Simulations of Self-Assembling Peptides. G.Bellesia, S. Lampoudi, S. & J.-E. Shea. 474:9.
Van deWalle CG.  2008.  Computational studies of conductivity in wide-band-gap semiconductors and oxides. J. Phys.. Condens. Matter:20.
Zhang R., Brown F.LH.  2008.  Cytoskeleton mediated effective elastic properties of model red blood cell membranes. J. Chem. Phys.. 129:65101.
Brown F.LH.  2008.  Elastic Modeling of Biomembranes and Lipid Bilayers. Annual Review of Physical Chemistry. 59:685-712.
Peles A., Janotti A., Van de Walle C.G.  2008.  Electrical activity of hydrogen impurities in GaSb: First-principles calculations. Phys. Rev. B. 78:35204.
Rondinelli J.M, Caffrey N.M, Sanvito S., Spaldin N.A.  2008.  Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition. Phys. Rev. B. 78:155107.
Penev E., Ireta J., Shea J.E..  2008.  Energetics of infinite homopolypeptide chains: a new look at commonly used force fields. J Phys Chem B. 112:6872.
Chrétien S., Metiu H..  2008.  Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules. J. Chem. Phys.. 128:44714.
Janotti A., Reunchan P., Limpijumnong S., Van de Walle C.G.  2008.  Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides. Phys. Rev. Lett.. 100:45505.
Jho Y.S, Kim M.W, Pincus P.A, Brown F.LH.  2008.  A numerical study of the electrostatic properties of two finite-width charged dielectric slabs in water. J. Chem. Phys.. 129:134511.
Chrétien S., Metiu H..  2008.  O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: The importance of spin conservation. J. Chem. Phys.. 129:74705.

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