| 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
|
