Publications

CSC research acknowledged in publications and presentations.

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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 2308708) at UC Santa Barbara.

Selected Publications

2007

Hydrogen-related defects in sodium alanate
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.
Microscopic origins of surface states on nitride surfaces
Van de Walle, C. G., & Segev, D. (2007). Microscopic origins of surface states on nitride surfaces. J. Appl. Phys., 101, 81704.
Numerical Simulation of an Electroweak Oscillon
Graham, N. (2007). Numerical Simulation of an Electroweak Oscillon. Physical Review D, 76, 85017.
Probing the structural hierarchy and energy landscape of an RNA T-loop hairpin
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

Aggregation of polyalanine in a hydrophobic environment
Soto, P., Baumketner, A., & Shea, J. E. (2006). Aggregation of polyalanine in a hydrophobic environment. J Chem Phys., 124(13), 134904.
Controlling the near surface orientation of block copolymer lamellae and cylinders using chain architecture and surface energy
Khanna, V., Cochran, E. W., Hexemer, A., Stein, G. E., Fredrickson, G. H., Kramer, E. J., et al. (2006). Controlling the near surface orientation of block copolymer lamellae and cylinders using chain architecture and surface energy. Pmse Preprints, 95, 41ä\ o\~n42.
Defects and their removal in block copolymer thin film simulations
Bosse, A. W., Sides, S. W., Katsov, K., ia-Cervera, C. J. G. \ \, & Fredrickson, G. H. (2006). Defects and their removal in block copolymer thin film simulations. Journal Of Polymer Science. Part B, Polymer Physics, -44, 2495.
Density functional study of the CO oxydation on a doped rutile TiO2(110): effects of ionic Au in catalysis
etien, C. \, & 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.
Effects of cation d states on III-nitride and II-oxide wide-band-gap semiconductors
Janotti, A., Segev, D., & Van de Walle, C. G. (2006). Effects of cation d states on III-nitride and II-oxide wide-band-gap semiconductors. Physical Review B, 74, 45202.
Effects of solvent on the structure of the Alzheimer amyloid-b(25-35) peptide
Wei, G., & Shea, J. -E. (2006). Effects of solvent on the structure of the Alzheimer amyloid-b(25-35) peptide. Biophys. J., 91, 1638.
Effects of surface tethering on protein folding mechanisms
Friedel, M., Baumketner, A., & Shea, J. -E. (2006). Effects of surface tethering on protein folding mechanisms. Proc. Nat. Acad. Sci. Usa, 103, 8396-8401.
Electronic structure of nitride surfaces
Segev, D., & Van de Walle, C. G. (2006). Electronic structure of nitride surfaces. Journal Of Crystal Growth, First International Symposium On Growth Of Nitrides - Isgn-1, 300, 199-203.
Folding landscapes of the Alzheimer A\beta12-28 peptide from all-atom replica exchange molecular dynamics simulations in explicit solvent
Baumketner, A., & Shea, J. -E. (2006). Folding landscapes of the Alzheimer A\beta12-28 peptide from all-atom replica exchange molecular dynamics simulations in explicit solvent. J. Mol. Biol., 362, 567-579.
Kinematic Inversion of the 2004 Mw 6.0 Parkfield Earthquake
Liu, P., Custodio, S., & Archuleta, R. J. (2006). Kinematic Inversion of the 2004 Mw 6.0 Parkfield Earthquake. Bulletin Of The Seismological Society Of America, 96, Jan-37.
New insights into the role of native point defects in ZnO
Janotti, A., & Van de Walle, C. G. (2006). New insights into the role of native point defects in ZnO. Journal Of Crystal Growth, 287, 58-65.
Orbital magnetic field effects in spin liquid with spinon Fermi sea: Possible application to kappa-(ET)2 Cu2 (CN)3
Motrunich, O. I. (2006). Orbital magnetic field effects in spin liquid with spinon Fermi sea: Possible application to kappa-(ET)2 Cu2 (CN)3. Phys. Rev. B, 73, 155115.
Origins of Fermi-level pinning on GaN and InN polar and nonpolar surfaces
Segev, D., & Van de Walle, C. G. (2006). Origins of Fermi-level pinning on GaN and InN polar and nonpolar surfaces. Europhys. Lett., 76, 305.
Prediction of Broadband Ground-Motion Time Histories: Hybrid Low/High- Frequency Method with Correlated Random Source Parameters
Liu, P., Archuleta, R. J., & Hartzell, S. H. (2006). Prediction of Broadband Ground-Motion Time Histories: Hybrid Low/High- Frequency Method with Correlated Random Source Parameters. Bulletin Of The Seismological Society Of America, 96, 2118-2130.
Structure of the 21-30 fragment of amyloid Beta protein
Baumketner, A., Bernstein, S. L., Wyttenbach, T., Lazo, N. D., Teplow, D. B., Bowers, M. T., & Shea, J. -E. (2006). Structure of the 21-30 fragment of amyloid Beta protein. Protein Science, 15, 1239.
The thermodynamics of folding of a beta hairpin peptide probed through replica exchange molecular dynamics simulations
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.