Publications by SHARCNET researchers in 2004

All || By Area || By Year

Title Published SHARCNET Authors Area
141. Dr. 2004 Z Yang, T K Woo, M Baudin and K Hermansson Computational Chemistry
142. Reactions of carbocations with water and azide ion: calculation of rate constants from equilibrium constants and distortion energies using No Barrier Theory 2004 J.P. Guthrie, V. Pitchko Computational Chemistry
143. In silico activation of KcsA K+ channel by lateral forces applied to the C-termini of inner helices 2004 Denis B.Tikhonov and Boris S.Zhorov Biophysics
144. Quantum Mechanics Calculations on Rhodamine Dyes Require Inclusion of Solvent Water for Accurate Representation of the Structure 2004 L. Cavallo, M. H. Moore, J. E. T. Corrie, F. Fraternali, Computational Chemistry
145. Origin of Enantioselectivity in the Asymmetric Ru-Catalyzed Metathesis of Olefins 2004 C. Costabile, L. Cavallo Computational Chemistry
146. Distributions of inherent structure energies during aging 2004 I. Saika-Voivod and F. Sciortino Condensed Matter Physics
147. Parallel Optimization Approaches for Medical Image Registration 2004 Wachowiak, M.P., Peters, T.M. Image Processing Biophysics
148. Free energy and configurational entropy of liquid silica: fragile-to-strong crossover and polyamorphism 2004 I. Saika-Voivod, F. Sciortino, and P.H. Poole Condensed Matter Physics
149. Fragile-to-strong crossover and polyamorphism in liquid silica: changes in liquid structure 2004 I. Saika-Voivod, F. Sciortino, and P.H. Poole Condensed Matter Physics
150. Insights into the Chemical Nature of Zinc Dialkyldithiophosphate Anti-Wear Additives in their Isomeric and Decomposed Forms from Molecular Simulation 2004 N.J. Mosey, T.K. Woo Computational Chemistry
151. Adsorption Modes of CO on CeO2 Surfaces from First Principles Calculations 2004 Z. Yang, T.K. Woo, K. Hermansson Computational Chemistry
152. Mechanism for the formation of gas-phase protonated alcohol-ether aducts by VUV laser ionization and density-functional calculations 2004 S. Lam, Y.J. Shi, N.J. Mosey, T.K. Woo, R.H. Lipson Computational Chemistry
153. Atomic and Electronic Structure of Unreduced and Reduced CeO2 Surfaces: A First-principles Study 2004 Z. Yang, T.K. Woo, M. Baudin, K. Hermansson Computational Chemistry
154. A Quantum Chemical Study of the Unimolecular Decomposition Mechanisms of Zinc Dialkyldithiophosphate Anti-wear additives 2004 N.J. Mosey, T.K. Woo Computational Chemistry
155. Mapping molecular models to continuum theories for partially miscible fluids 2004 C. Denniston Condensed Matter Physics
156. Computer simulations of forced stretching of proteins 2004 A. Lemak, J.R. Lepock, J.Z.Y. Chen
157. Structral conversion in proteins due to mutation 2004 H. Imamura and J.Z.Y. Chen
158. Raman scattering of complex sodium aluminum hydride for hydrogen storage 2004 Daniel J. Ross, Mathew D. Halls, Abbas G. Nazri, Ricardo F. Aroca Condensed Matter Physics
159. Compact Support Radial Basis Functions for Soft Tissue Deformation 2004 Mark P. Wachowiak, Xiaogang Wang, Aaron Fenster, Terry M. Peters Image Processing Biophysics
160. Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: An ab initio study of the original and a modified Cockayne model 2004 E.S. Zijlstra, J. Kortus, M. Krajci, Z.M. Stadnik, S.K. Bose Condensed Matter Physics