Publications

2006
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.
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.
Wei G., Shea J.-E.  2006.  Effects of solvent on the structure of the Alzheimer amyloid-b(25-35) peptide. Biophys. J.. 91:1638.
Friedel M., Baumketner A., Shea J.-E..  2006.  Effects of surface tethering on protein folding mechanisms. Proc. Nat. Acad. Sci. USA. 103:8396-8401.
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.
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.
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.
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.
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.
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.
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.
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.
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.
2005
Custodio S., Liu P., Archuleta R.J.  2005.  2004 Mw 6.0 Parkfield, California, earthquake: Inversion of Near-Source Ground Motion Using Different Datasets. Geophysical Research Letters. 32:L23312.
Griffin M., Friedel M., Shea J.E..  2005.  Effects of frustration, confinement, and surface interactions on the dimerization of an off-lattice beta-barrel protein. J. Chem. Phys.. 123:174707.
Bernard C., Burch T., DeTar C., Gottlieb S., Heller U.M., Hetrick J., Levkova L., Maresca F., Renner D., Sugar R. et al..  2005.  The Equation of State for QCD with 2+1 Flavors of Quarks, The MILC Collaboration. Proceedings of Science. (Lattice 2005):156.
Baumketner A., Shea J.-E..  2005.  Free Energy Landscapes for Amyloidogenic Tetrapeptides Dimerization. Biophysical Journal. 89:1493-1503.
Baumketner A., Shea J.-E..  2005.  The influence of different treatments of electrostatic interactions on the thermodynamics of folding of peptides. J. Phys. Chem. B. 109:21322.
Janotti A., Van de Walle C.G.  2005.  Oxygen vacancies in ZnO. Applied Physics Letters. 87:122102.
O’Sullivan M.E., Brevik J., Wolski R..  2005.  The Performance of LDPC codes with Large Girth. Proc. 43rd Allerton Conference on Communication. Control and Computing:Univ.Illinois,Aug..
Hammond M.R, Cochran E.W, Fredrickson G.H, Kramer E.J.  2005.  Temperature Dependence of Order, Disorder, and Defects in Laterally Con?ned Diblock Copolymer Cylinder Monolayers Macromolecules. 38(15):6575äóñ6585.
Hammond M.R, Cochran E.W, Fredrickson G.H, Kramer E.J.  2005.  Thermal equilibrium defects in laterally confined monolayers of block copolymer cylinders. Polymer Preprints (American Chemical Society, Division of Polymer Chemistry). 46(2):576äóñ577.
Motrunich O.I.  2005.  Variational study of triangular lattice spin-1/2 model with ring exchanges and spin liquid state in kappa-(ET)2 Cu2 (CN)3. Phys. Rev. B. 72:45105.

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