Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
81. Molecular dynamics simulations of chiral recognition for the Whelk-O1 chiral stationary phase 2008 C. F. Zhao and N. M. Cann Computational Chemistry
82. 8. Stabilization of Zwitterionic Structures of Amino Acids (Gly, Ala, Val, Leu, Ile, Ser and Pro) by Ammonium Ions in the Gas Phase 2008 R. Wu, T.B. McMahon Computational Chemistry
83. Does the ion–molecule reaction between C2H2+ and HCN lead to ionized acrylonitrile ? A computational and experimental study of the reverse process 2008 Karl J. Jobst, Syed A. Hasan, Johan K. Terlouw Computational Chemistry
84. The remarkable dissociation chemistry of 2-aminoxyethanol ions studied by experiment and theory 2008 K.J. Jobst, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
85. The Strecker reaction:an examination in terms of No Barrier Theory. 2008 Guthrie, J.P. and Bhaskar, G. Computational Chemistry
86. A Density Functional Theory Investigation on the Mechanism of the Second Half-Reaction of Nitric Oxide Synthase 2008 J. J. Robinet, K.-B. Cho, J. W. Gauld Computational Chemistry
87. DFT Investigation on the Mechanism of the Deacteylation Reaction Catalyzed by LpxC 2008 J. J. Robinet, J. W. Gauld Computational Chemistry
88. Hydrogen-bond mediated transitional adlayer of glycine on Si(111)7x7 at room temperature 2008 L. Zhang, A. Chatterjee, M. Ebrahimi, K.T. Leung Computational Chemistry
89. Core-level electronic structure of solid-phase glycine, glycyl-glycine, diglycyl-glycine and polyglycine: X-ray photoemission analysis and Hartree-Fock calculations of their zwitterions 2008 A. Chatterjee, L.Y. Zhao, L. Zhang, D. Pradhan, X.J. Zhou, K.T. Leung Computational Chemistry
90. QTAIM-DI-VISAB computational study on the so-called nonclassical bicyclobutonium cation. 2008 N. H. Werstiuk, D. A.Poulsen Computational Chemistry
91. Zn_7Cu_6: a Magic Cluster of Brass? 2008 Jessica Botticelli, Rene Fournier, and Min Zhang Computational Chemistry
92. Periodic trends in the geometric structures of 13-atom metal clusters 2008 Yan Sun, Min Zhang, Rene Fournier Computational Chemistry
93. "A Path Sampling Study of Ru-Hydride Catalyzed H2-Hydrogenation of Ethylene" 2008 Rowley, C.N.;Woo, T.K. Computational Chemistry
94. Even electron ions : a systematic study of the neutral species lost in the dissociation of quasi-molecular ions 2007 K. Levsen, H-M Schiebel, J.K. Terlouw, K.J. Jobst, M. Elend, A. Preiss, H. Theile, A. Ingendoh Computational Chemistry
95. Zwitterion from a Cyclopropane with Geminal Donor and Acceptor Groups. 2007 Anna Sliwinska, Wojciech Czardybon, John Warkentin Computational Chemistry
96. 6,7-Diaza-1-methoxy-5-methyl-2,8-dioxabicyclo[3.2.1]oct-6-ene. A Bicyclic Precursor of a Dioxa Carbonyl Ylide and a Dioxacarbene. 2007 Wojciech Czardybon, Wojciech Sokol, John Warkentin, Nick Henry Werstiuk Computational Chemistry
97. The docking of chiral epoxides on the Whelk-O1 stationary phase: A molecular dynamics study 2007 C. Zhao, N.M. Cann Computational Chemistry
98. Collodial silica; Molecular dynamics simulation of nanocolloidal part II 2007 S. Jenkins and S.R. Kirk, M. Persson and J. Carlen Editor Michel Mareschal Computational Chemistry
99. Virtual processes for the behaviour of colloidal silica nanoparticles 2007 S. Jenkins and S.R. Kirk, M. Persson and J. Carlen, Computational Chemistry
100. Collodial silica; Molecular dynamics simulations part I 2007 S. Jenkins and S.R. Kirk, M. Persson and J. Carlen Editor Michel Mareschal Computational Chemistry
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