Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
121. Infrared Multiple Photon Dissociation Spectroscopy as Structural Confirmation for GlyGlyGlyH+ and AlaAlaAlaH+ in the Gas Phase. Evidence for Amide Oxygen as the Protonation Site 2007 R. Wu, T.B. McMahon Computational Chemistry
122. Synthesis and Characterization of Tantalum (V) Boronate Clusters: Multifunctional Lewis Acid Cages for Binding Guests 2007 O. Sigouin, C.N. Garon, G. Delaunais, X. Yin, T.K. Woo, A. Decken, F-G. Fontaine Computational Chemistry
123. Aspirin Revealed: A Strategy for Detecting Acetylsalicylic Acid by MALDI Mass Spectrometry 2007 D. Lacey, X.K. Hu, A.V. Loboda, N.J. Mosey, R.H. Lipson Computational Chemistry
124. Atomistic Modeling of Friction 2007 N.J. Mosey, M.H. Muser Computational Chemistry
125. A Study of the Adsorption of Toluene in Zeolite LiNa-Y by Solid-State NMR Spectroscopy 2007 J. Zhu, N.J. Mosey, T.K. Woo, Y. Huang Computational Chemistry
126. Ab initio Evaluation of Coulomb and Exchange Parameters for DFT+U Calculations 2007 N.J. Mosey, E.A. Carter Computational Chemistry
127. Free energies of carbon dioxide sequestration and methane recovery in clathrate hydrates 2007 P. Dornan, S. Alavi, T.K. Woo Computational Chemistry
128. Coordination of Triply Charged Lanthanum in the Gas Phase: Theory and Experiment 2007 Tujin Shi, Alan C. Hopkinson, K. W. Michael Siu Computational Chemistry
129. Generation of [La(peptide)]3+ Complexes in the Gas Phase: Determination of the Number of Binding Sites Provided by Dipeptide, Tripeptide, and Tetrapeptide Ligands 2007 Tujin Shi, K. W. Michael Siu, and Alan C. Hopkinson Computational Chemistry
130. New low-pressure metastable phase of single-bonded polymeric nitrogen from a helical structure motif and first-principles calculations 2007 F. Zahariev, J. Hooper, S. Alavi, F. Zhang, T.K. Woo Computational Chemistry
131. The Origin of Diastereoselectivity in the Tandem Oxy-Cope/Claisen/Ene Reaction: Experimental and Theoretical Studies of the Ring Inversion Mechanism 2007 E.L.O. Sauer, J. Hooper, T.K. Woo, L. Barriault Computational Chemistry
132. A germanium(II)-centered dication 2007 P. A. Rupar, V. N. Staroverov, P. J. Ragogna, and K. M. Baines, Computational Chemistry
133. Synthesis and characterization of a new fluorescent probe for reactive oxygen species 2007 Belinda Heyne, Chad Beddie and J. C. Scaiano Computational Chemistry
134. How Much Carbon Dioxide Can be Stored in Structure H Clathrate Hydrates? A Molecular Dynamics Study 2007 S. Alavi, T.K. Woo Computational Chemistry
135. Generation of Initial Trajectories for Transition Path Sampling of Chemical Reactions with Ab Initio Molecular Dynamics 2007 C.N. Rowley, T.K. Woo Computational Chemistry
136. The Transfer of Chirality from Chiral Solute to Achiral Solvent. 2007 Shihao Wang, Natalie M. Cann Computational Chemistry
137. Loss of DCN from ionized 4-hydroxypyridine-OD : an intriguing reaction unravelled by theory and experiment 2007 K.J. Jobst, T.R. Khan, J.K. Terlouw Computational Chemistry
138. Doping-induced structure and property variations in alkali-cluster halides: Li<sub>13</sub>F & Li<sub>13</sub>F<sub>2</sub> 2007 F. Y. Naumkin Computational Chemistry
139. 7-Norbornyl cation – Fact or fiction? A QTAIM-DI-VISAB computational study. 2007 N. H. Werstiuk Computational Chemistry
140. Geometric and Electronic Structure of Closed-Shell Bimetallic A_4B_12 Clusters 2007 Yan Sun, Rene Fournier Computational Chemistry
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