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Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
161. Metastable intermolecular charge-transfer complexes with a pentavalent carbon atom. 2006 Fedor Y. Naumkin Computational Chemistry
162. Induced super-halogen behaviour of metal moieties in halogen-doped clusters: Li<sub>n</sub>I<sup>-</sup> and Al<sub>n</sub>I<sup>-</sup>, n = 13, 1, 2, 3. 2006 Hobart Leung, Fedor Y. Naumkin Computational Chemistry
163. Ionization potentials of nitriles – Photoelectron spectra of succinonitrile and gluaronitrile. 2006 H. M. Muchall and N. H. Werstiuk Computational Chemistry
164. A QTAIM and electron delocaization computational study of tert-butylmethylene, trimethylsilylmethylene and trimethylgermylmethylene. A new method for unambiguously characterizing the bonding between pairs of atoms in reaction intermediates. 2006 D. A. Poulsen and N. H. Werstiuk Computational Chemistry
165. Displacement of Cu(II) by Ag(I) in solvated metal sulfides. A DFT and AIM computational study. 2006 J. R. Kramer, N. H. Werstiuk, and B. Ni Computational Chemistry
166. Local structural diversity and protein folding. Application to all-beta off-lattice protein models 2006 P. W. Pan, H. L. Gordon, S. M. Rothstein Computational Chemistry
167. Protonolysis of the Hg-C bond of chloromethylmercury and dimethylmercury. A DFT and QTAIM study. 2006 B. Ni, J. R. Kramer, R. A. Bell, and N. H. Werstiuk Computational Chemistry
168. Insights into the Chemical Nature of Zinc Dialkyldithiophosphates in their Isomeric and Decomposed Forms through Molecular Simulation 2006 N.J. Mosey, T.K. Woo Computational Chemistry
169. An ab initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates 2006 N.J. Mosey, T.K. Woo Computational Chemistry
170. A Generalization of the Charge Equilibration Method for Non-Metallic Materials 2006 R. Nistor, J.G. Polihronov, M.H. Muser, N.J. Mosey Computational Chemistry
171. Interpretation of Experiments on ZDDP Anti-Wear Additives and Films through Pressure-Induced Cross-Linking 2006 N.J. Mosey, T.K. Woo, M. Kasrai, P.R. Norton, G.M. Bancroft, M.H. Muser Computational Chemistry
172. Remote Substituent Effects in Ruthenium-Catalyzed [2+2} Cycloaddtions: An Experimental and Theoretical Study. 2006 P. Liu, R. W. Jordan, S. P. Kibbee, J. D. Goddard, W. Tam. Computational Chemistry
173. Effects Zr Doping on Stoichiometric and Reduced Ceria: A First Principles Study 2006 Z. Yang, T.K. Woo, K. Hermansson Computational Chemistry
174. Systematic Method to New Phases of Polymeric Nitrogen Under High-pressure 2006 F. Zahariev, S.V. Dudiy, J. Hooper, F. Zhang, T.K. Woo Computational Chemistry
175. Adsorption of NO on CeO2 Surfaces: A DFT Study 2006 Z. Yang, T.K. Woo, K. Hermansson Computational Chemistry
176. Catalytic Intermolecular Direct Arylation of Perfluorobenzenes 2006 M. Lafrance, C.N. Rowley, T.K. Woo, K. Fagnou Computational Chemistry
177. The acrylonitrile dimer ion : a study of its dissociation via self-catalysis, self-protonation and cyclization into the pyrimidine radical cation 2006 H.K. Ervasti, K.J. Jobst, P.C. Burgers, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
178. The loss of NH2O from the N-hydroxyacetamide radical cation : an ion-catalyzed rearrangement 2006 K.J. Jobst, P.C. Burgers, P.C. Burgers, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
179. Dissociation of protonated oxalic acid into H3O+ + CO + CO2 : An experimental and CBS-QB3 compuational study 2006 H.K. Ervasti, R. Lee, P.C. Burgers, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
180. Formaldehyde-mediated proton-transport catalysis in the ketene-water radical cation 2006 R. Lee, P.J.A. Ruttink, P.C. Burgers, J.K. Terlouw Computational Chemistry
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