Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
61. Chiral Periodic Mesoporous Organosilicates based on Axially Chiral Monomers 2008 MacQuarrie, S.; Thompson, M.; Blanc, A.; Mosey, N.J.; Lemieux, R.P.; Crudden, C.M. Computational Chemistry
62. On the Pressure-Induced Loss of Crystallinity in Zinc and Calcium Phosphates 2008 Shakvorstov, D.; Muser, M.H.; Mosey, N.J.; Munoz-Paniagua, D.J.; Pereira, G.; Song, Y.; Norton, P.R. Computational Chemistry
63. Are the Radical Centers in Peptide Radical Cations Mobile? The Generation, Tautomerism, and Dissociation of Isomeric α-Carbon-Centered Triglycine Radical Cations in the Gas Phase 2008 Ivan K. Chu, Junfang Zhao, Minjie Xu, Shiu On Siu, Alan C. Hopkinson, K. W. Michael Siu Computational Chemistry
64. Dissociation of the N–Cα Bond and Competitive Formation of the [zn – H]●+ and [cn + 2H]+ Product Ions in Radical Peptide Ions Containing Tyrosine and Tryptophan: The Influence of Proton Affinities on Product Formation 2008 Chi-Kit Siu, Yuyong Ke, Galina Orlova, Alan C. Hopkinson, and K. W. Michael Siu Computational Chemistry
65. Structure of the Observable Histidine Radical Cation in the Gas Phase: a Captodative α Radical Ion 2008 Jeffrey Steill, Junfang Zhao, Chi-Kit Siu, Yuyong Ke, Udo H. Verkerk, Jos Oomens, Robert C. Dunbar, Alan C. Hopkinson, and K.W. Michael Siu Computational Chemistry
66. Accuracy of recent potential energy surfaces for the He–N2 interaction. II. Molecular beam scattering and bulk gas relaxation phenomena 2008 Jamie Sanchez-Fortún Stoker, Ashok K. Dham, Frederick R. W. McCourt, Alan S. Dickinson Computational Chemistry
67. A comparative multi-property analysis of existing models for the He-N2 potential energy surface 2008 T. Stoecklin, A. Voronin, Ashok K. Dham, Jamie Sanchez-Fortún Stoker, Frederick R. W. McCourt Computational Chemistry
68. Binding Energies of the Silver Ion to Alcohols and Amides: A Theoretical and Experimental Study 2008 Vladimir Romanov, Chi-Kit Siu, Udo H. Verkerka, Houssain El Aribib, Alan C. Hopkinson, K.W. Michael Siu Computational Chemistry
69. Dipositively Charged Protonated a3 and a2 Ions: Generation by Fragmentation of [La(GGG)(CH3CN)2]3 2008 Tujin Shi, Chi-Kit Siu, K. W. Michael Siu, and Alan C. Hopkinson Computational Chemistry
70. Dissociations of Copper(II)-Containing Complexes of Aromatic Amino Acids: Radical Cations of Tryptophan, Tyrosine, and Phenylalanine 2008 Chi-Kit Siu, Yuyong Ke, Yuzhu Guo, Alan C. Hopkinson, and K. W. Michael Siu Computational Chemistry
71. Evidence for Hydroxyl Radical Generation During Lipid (Linoleate) Peroxidation 2008 M. Frenette, J.C. Scaiano Computational Chemistry
72. Flat-structural motives in small alumino−carbon clusters C<sub>n</sub>Al<sub>m</sub> (n = 2−3, m = 2−8) 2008 Fedor Y. Naumkin Computational Chemistry
73. Validation of Dynamic Models for an Air-Cooled CPU Chip Cooling Device 2008 R. Zhang, C. Zhang and J. Jiang Computational Chemistry Fluid Dynamics
74. First Principles Molecular Simulation of Energetic Materials at High Pressures 2008 F. Zhang, S. Alavi, A. Hu. T.K. Woo Computational Chemistry
75. Determination of NMR Lineshape Anisotropy of Guest Molecules within Inclusion Complexes from Molecular Dynamics Simulations 2008 S. Alavi, P. Dornan, T.K. Woo Computational Chemistry
76. The Mechanism of Olefin Hydrogenation Catalyzed by RuHCl(L)(PR3)2 Complexes (L=CO, PR3)", 2008 C.N. Rowley, H.M. Foucault, T.K. Woo, D.E. Fogg Computational Chemistry
77. Structural and Electronic Properties of NM-Doped Ceria (NM=Pt, Rh); A First Principles Study 2008 Z. Yang, G. Lao, Z. Lu, T.K. Woo, K. Hermansson Computational Chemistry
78. Investigation of Aromatic Hydrocarbons Adsorbed in Zeolite Na-Y by Solid-state NMR Spectroscopy 2008 J. Zhu, N. Trefiak, T.K. Woo, Y. Huang Computational Chemistry
79. 6,7-Diaza-1-methoxy-5-methyl-2,8-dioxabicyclo[3.2.1]oct-6-ene. An unstable bicyclic precursor of a dioxa carbonyl ylide and carbenes by ylide ring opening. 2008 W. Czardybon, W. Sokol, J. Warkentin, and N. H. Werstiuk Computational Chemistry
80. Molecular Dynamics Study of Chiral Recognition for the Whelk-O 1 Chiral Stationary Phase 2008 C.F. Zhao, N.M. Cann Computational Chemistry
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