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2006

Baumketner A., Shea J.-E.. 2006. The thermodynamics of folding of a beta hairpin peptide probed through replica exchange molecular dynamics simulations. Theor. Chem. Acc.. 116:262.

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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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.