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Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
101. Colloidal silica, Molecular dynamics simulation part III 2007 S. Jenkins and S.R. Kirk, M. Persson and J. Carlen Editor Michel Mareschal Computational Chemistry
102. Colloidal silica, Molecular dynamics simulation of nanocolloidal part IV 2007 S. Jenkins and S.R. Kirk, M. Persson and J. Carlen Editor Michel Mareschal Computational Chemistry
103. Software architecture graphs as complex networks: A novel partitioning scheme to measure stability and evolution 2007 S. Jenkins and S.R. Kirk Computational Chemistry
104. Molecular dynamics simulation of nanocolloidal amorphous silica particles: Part I 2007 S. Jenkins, S. R. Kirk, M. Persson, J. Carlen, Z. Abbas Computational Chemistry
105. An Investigation of Merging and Collapsing of Software Networks 2007 S. Jenkins and S.R. Kirk Computational Chemistry
106. A polarizable and flexible model for ethanol 2007 Shihao Wang, Natalie M. Cann Computational Chemistry
107. A Computational Study on the Interaction of the Nitric Oxide Ions NO+ and NO- with the 2007 Jesse J. Robinet, Cristina Baciu, Kyung-Bin Cho, James W. Gauld Computational Chemistry
108. Density Functional Theory Investigation on the Mechanism of the Hepatitis Delta Virus 2007 Haining Liu, Jesse J. Robinet, Sirinart Ananvoranich, James W. Gauld Computational Chemistry
109. Histidine, Lysine, and Arginine Radical Cations: Isomer Selection via the Choice of Auxiliary Ligand (L) in the Dissociation of [CuII(L)(amino acid)]•2+ Complexes 2007 Yuyong Ke, Junfang Zhao, Udo H. Verkerk, Alan C. Hopkinson, K. W. Michael Siu Computational Chemistry
110. Gas-Phase Fragmentation of Protonated Benzodiazepines 2007 Antonella Risoli, Joey B.Y. Cheng, Udo H. Verkerk, Junfang Zhao, Gaetano Ragno, Alan C. Hopkinson, K.W. Michael Siu Computational Chemistry
111. Topological transitions between ice phases 2007 S. Jenkins, S. R. Kirk, P. W. Ayers Computational Chemistry
112. “The Importance of O-O Bonding Interactions in Various Phases of Ice 2007 S. Jenkins, S. R. Kirk, P. W. Ayers Computational Chemistry
113. Chemical Character of Very High Pressure Ice Phases 2007 S. Jenkins, S. R. Kirk, P. W. Ayers Computational Chemistry
114. Real Space Study of Mechanical Instability in Ice XI on a ‘bond-by-bond’ basis 2007 S. Jenkins, S. R. Kirk, P. W. Ayers Computational Chemistry
115. Theoretical Studies of the conformations and 19F NMR spectra of linear and a branched perfluorooctanesulfonamide (PFOSA). 2007 P. Liu, J. D. Goddard, G. Arsenault, J. Gu, A. McAlees. R. McCrindle, V. Robertson Computational Chemistry
116. Predictions of the Geometries and Fluorescence Emission Energies of Oxyluciferins. 2007 T. Yang, J.D. Goddard Computational Chemistry
117. Predictions of the Geometries and Fluorescence Emission Energies of Oxyluciferins, 2007 T. Yang, J.D. Goddard Computational Chemistry
118. Predictions of the Geometries and Fluorescence Emission Energies of Oxyluciferins, 2007 T. Yang, J.D. Goddard Computational Chemistry
119. Concerted and Stepwise Reaction Mechanisms for the Addition of Ozone to Acetylene: A Computational Study 2007 W.-T. Chan, C.Weng, J. D. Goddard Computational Chemistry
120. Ruthenium catalyzed [2+2] cycloadditions between substituted alkynes and norbornadiene: a theoretical study. 2007 P.Liu, W. Tam, J. D. Goddard Computational Chemistry
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