| Title |
Published |
SHARCNET Authors |
Area |
|
241.
Finite Temperature Structure and Dynamics of Zinc Dialkyldithiophosphate Wear Inhibitors: A Density Functional Theory and ab initio Molecular Dynamics Study
|
2003 |
N.J. Mosey, T.K. Woo
|
Computational Chemistry
|
|
242.
The Finite Temperature Structure and Dynamics of ZDDP Wear Inhibitors: A Density Functional Theory and ab initio Molecular Dynamics Study
|
2003 |
N.J. Mosey, T.K. Woo
|
Computational Chemistry
|
|
243.
Ab initio Molecular Dynamics Simulations with a HOMO-LUMO Gap Biasing Potential to Accelerate Rare Reaction Events
|
2003 |
N.J. Mosey, A. Hu, T.K. Woo
|
Computational Chemistry
|
|
244.
The Finite Temperature Structure and Dynamics of Zinc Dialkyldithiophosphate Anti-Wear Additives
|
2003 |
N.J. Mosey, T.K. Woo
|
Computational Chemistry
|
|
245.
Efficient Generation of Low-Energy Folded States of a Model Protein: II. Automated Histogram Filtering
|
2003 |
S.A. Larrass, L.M. Pegram. H.L. Gordon, S.M. Rothstein
|
Computational Chemistry Biophysics
|
|
246.
Efficient Generation of Low-Energy Folded States of a Model Protein
|
2003 |
H.L. Gordon, W.K. Kwan, C. Gong, S. Larrass, and S.M. Rothstein
|
Computational Chemistry Biophysics
|
|
247.
Creating three pentacoordinate carbons in a six-membered ring. An AIM and ELF study on the trishomocyclopropenyl cation and phosphorus, sulfur, arsenic, and selenium analogues.
|
2003 |
N. H. Werstiuk and Y-G. Wang
|
Computational Chemistry
|
|
248.
An ab initio and AIM study on the molecular structure and stability of small CuxSy-1 clusters
|
2003 |
Boris Ni, James R. Kramer, and Nick H. Werstiuk
|
Computational Chemistry
|
|
249.
The Reactions of 3-alkylindoles with Cyclopropanes: An unusual Rearrangement Leading to 2,3-disubstitution
|
2002 |
D.B. England, T.K. Woo, M.A. Kerr
|
Computational Chemistry
|
|
250.
Time Dependent Density Functional Theory Calculations of Molecular Static and Dynamic Polarizabilities, Cauchy Coefficients and their Anisotropies with Atomic Numerical Basis Functions
|
2002 |
A. Hu, D.M. York, T.K. Woo
|
Computational Chemistry
|
|
251.
A comparison of ab initio and DFT methods for studying the chain propagation and chain termination processes of group 4 polymerization catalysts. 1. The ansa-bis(Cyclopentadienyl)Zirconium catalyst
|
2002 |
G. Talarico, A. Blok, T.K. Woo, L. Cavallo
|
Computational Chemistry
|
|
252.
The Mechanism of the Addition of Non-enolizable Aldehydes and Ketones to Metallenes (R2X=YR2, X=Si, Ge Y=C, Si, Ge): A Density functional and Multiconfigurational Perturbation Theory study
|
2002 |
N.J. Mosey, K.M. Baines, T.K. Woo
|
Computational Chemistry
|
|
253.
Molecular Modeling of Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Hybrid QM/MM Molecular Dynamics Simulations
|
2002 |
A. Magistrato, A. Togni, U. Rothlisberger, T.K. Woo
|
Computational Chemistry
|
|
254.
Ab Initio Molecular Dynamics Simulations of Multimolecular Collisions of Nitromethane and Compressed Liquid Nitromethane
|
2002 |
S.A. Decker, T.K. Woo, D. Wei, F. Zhang
|
Computational Chemistry
|
|
255.
Ab Initio Molecular Dynamics Simulations of Molecular Collisions of Nitromethane
|
2002 |
D. Wei, F. Zhang, T. Woo
|
Computational Chemistry
|
|
256.
The Mechanism of the Addition of Non-enolizable Aldehydes and Ketones to (Di)metallenes (R2X=YR2, X=Si, Ge Y=C, Si, Ge): A Density Functional and Multiconfigurational Perturbation Theory Study
|
2002 |
N.J. Mosey, K.M. Baines, T.K. Woo
|
Computational Chemistry
|
|
257.
Uncatalyzed and amine catalyzed decarboxylation of acetoacetic acid: an examination in terms of No Barrier Theory
|
2002 |
P. Guthrie
|
Computational Chemistry
|
|
258.
Mechanism of the Addition of Nonenolizable Aldehydes and Ketones to (Di)metallenes
|
2002 |
N.J. Mosey, K.M. Baines, T.K. Woo
|
Computational Chemistry
|
|
259.
Comparison of ab Initio and DFT Methods for Studying Chain Propagation and Chain Termination Processes with Group 4 Polymerization Catalysts. 1. The ansa-Bis(cyclopentadienyl)zirconium Catalyst
|
2002 |
G. Talarico, A. N. J. Blok, T. K. Woo, L. Cavallo
|
Computational Chemistry
|
|
260.
Silabenzene and Disilabenzene Complexes of Ruthenium
|
2001 |
J.M. Dysard, T.D. Tilley, T.K. Woo
|
Computational Chemistry
|
