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2008

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.

Umezawa N., Janotti A., Rinke P., Chikyow T., Van de Walle C.G. 2008. Optimizing optical absorption of TiO2 by alloying with TiS2. Appl. Phys. Lett.. 92:41104.

Metiu H.. 2008. Preface to special topic: A survey of some new developments in heterogeneous catalysis. J. Chem. Phys.. 128 (18):art.no.182501.

Umezawa N., Sato M., Shiraishi K.. 2008. Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study. Appl. Phys. Lett.. 93:223104.

Van de Walle C.G., Weber J.R., Janotti A.. 2008. Role of hydrogen at germanium/dielectric interfaces. Thin Solid Films. Volume 517, Issue 1, Fifth International Conference on Silicon Epitaxy and Heterostructures (ICSI-5):144-147.

Pala R.GS, Metiu H.. 2008. Selective promotion of different modes of methanol adsorption via the cation substitutional doping of a ZnO (101bar0) surface. J. Catalysis. 254(2):325-331.

Singh A.K, Janotti A., Scheffler M., Van de Walle C.G. 2008. Sources of Electrical Conductivity in SnO2. Phys. Rev. Lett.. 101:55502.

Janotti A., Van de Walle C.G. 2008. Sources of unintentional n-type conductivity in InN. Appl. Phys. Lett.. 92:32104.

Bellesia G., Shea J.-E.. 2008. Structure and stability of amyloid fibrils formed from synthetic beta-peptides. Frontiers in Bioscience. 13(9):6957-6965.

Nolan M., V. Verdugo S, Metiu H.. 2008. Vacancy formation and CO adsorption on gold-doped ceria surfaces. Surface Science. 602:2734-2742.

Vanaparthy S.H., Meiburg E.. 2008. Variable density and viscosity, miscible displacements in capillary tubes. European Journal of Mechanics - B/Fluids. 27:268-289.

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.

2006

Soto P., Baumketner A., Shea J.E.. 2006. Aggregation of polyalanine in a hydrophobic environment. J Chem Phys.. 124(13):134904.

Khanna V., Cochran E.W, Hexemer A., Stein G.E, Fredrickson G.H, Kramer E.J, Hahn S.F, Li X., Wang J.. 2006. Controlling the near surface orientation of block copolymer lamellae and cylinders using chain architecture and surface energy. PMSE Preprints. 95:41äóñ42.

Bosse A.W, Sides S.W, Katsov K, García-Cervera C.J, Fredrickson G.H. 2006. Defects and their removal in block copolymer thin film simulations. Journal of polymer science. Part B, Polymer physics. -44:2495.

Chrétien S., Metiu H.. 2006. Density functional study of the CO oxydation on a doped rutile TiO2(110): effects of ionic Au in catalysis. Catal. Lett.. 107:143.

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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.