Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
221. A Quantum Chemical Study of the Unimolecular Decomposition Reactions of Zinc Dilakyldithiophosphate Anti-Wear Additives 2004 N.J. Mosey, T.K. Woo Computational Chemistry
222. 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
223. 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
224. Adsorption Modes of CO on CeO2 Surfaces from First Principles Calculations 2004 Z. Yang, T.K. Woo, K. Hermansson Computational Chemistry
225. The isomerization of [H2O-CO]•+ and [HC(=O)OH ]•+ into [HO-C-OH]•+: proton-transport catalysis by CO 2004 C.Y. Wong, P.C. Burgers, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
226. The ionic isomerization [HCOH]•+ → [CH2=O]•+ : Proton-transport catalysis by CO and CO2 2004 C.Y. Wong, P.C. Burgers, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
227. Protonated silanoic acid HSi(OH)2+ and its neutral counterpart : a tandem mass spectrometric and CBS-QB3 computational study 2004 R. Srikanth, K. Banuprakash, R. Srinivas, C.Y. Wong, J.K. Terlouw Computational Chemistry
228. 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
229. Origin of Enantioselectivity in the Asymmetric Ru-Catalyzed Metathesis of Olefins 2004 C. Costabile, L. Cavallo Computational Chemistry
230. Dr. 2004 Z Yang, T K Woo, and K Hermansson Computational Chemistry
231. Dr. 2004 Z Yang, T K Woo, M Baudin and K Hermansson Computational Chemistry
232. 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
233. 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
234. An ab Initio and AIM study on the molecualr structure and stability of small CuxSy- clusters. 2003 B. Ni, J. R. Kramer, and N. H. Werstiuk Computational Chemistry
235. An Atoms in Molecules Computational Study on the Molecular Structure of (Cu2S)n clusters 2003 Boris Ni, James R. Kramer, and Nick H. Werstiuk. J. Computational Chemistry
236. Origin of the Regiochemistry of Propene Insertion at Octahedral Column 4 Polymerization Catalysts: Design or Serendipity ? 2003 G. Talarico, V. Busico, L. Cavallo Computational Chemistry
237. Estimation of a pKa for dimethoxycarbene 2003 J. P. Guthrie, R.A. More O Computational Chemistry
238. Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals: A Computational Study 2003 L. Cavallo, H. Jacobsen Computational Chemistry
239. eta-1 versus eta-5 Bonding Modes of Cp*Al(I) Adducts of Borafluorenes 2003 P.E. Romero, W.E. Piers, S. Decker, D. Chau, T.K. Woo, M. Parvez Computational Chemistry
240. 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
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