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Publications in area "Computational Chemistry"

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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
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