Publications in area "Computational Chemistry"

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Title	Published	SHARCNET Authors	Area
141. Cation-π Hydrogen Bond Interactions between Amino Acids and Ammonium Ions in the Gas Phase	2007	R. Wu, T.B. McMahon	Computational Chemistry
142. IRMPD Spectra of Gly∙NH4+ and the Betaine Proton Bound Homodimer. Evidence for the Smallest Gas Phase Zwitterionic Structure	2007	R. Wu, T.B. McMahon	Computational Chemistry
143. Infrared Multiple Photon Dissociation Mechanisms of Peptides of Glycine	2007	R. Wu, T.B. McMahon	Computational Chemistry
144. Isotopic labelling in mass spectrometry as a tool for studying reaction mechanisms of ion dissociations	2007	J.L. Holmes, K.J. Jobst, J.K. Terlouw	Computational Chemistry
145. An Investigation of Proton Transport Tautomerism in Clusters of Protonated Nucleic Acid Bases (Cytosine, Uracil, Thymine and Adenine) and Ammonia by High Pressure Mass Spectrometry and Ab Initio Calculations	2007	R. Wu, T.B. McMahon	Computational Chemistry
146. Infrared Fingerprint of Protonated Methyl Esters of Amino Acids in the Gas Phase	2007	A. Simon, L. MacAleese, P. Maitre, J. Lemaire, T.B. McMahon	Computational Chemistry
147. Strong and Very Strong Hydrogen Bonding in Amine-Fluoride Systems	2007	R.J. Nieckarz, N. Oldridge, T.B. McMahon	Computational Chemistry
148. InfraRed Multiple Photon Dissociation Spectra of Protonated Proline and Glycine Homodimers. Evidence for Zwitterionic Structure	2007	R. Wu, T.B. McMahon	Computational Chemistry
149. Stabilization of Amino Acid Zwitterionic Structure in the Gas Phase	2007	R. Wu, T.B. McMahon	Computational Chemistry
150. Infrared Multiphoton Dissociation Spectra as a Probe of Ion-Molecule Reaction Mechanism: The Formation of the Protonated Water Dimer via Sequential Bimolecular Reactions	2007	R.A. Marta, T.B. McMahon, T.D. Fridgen	Computational Chemistry
151. 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
152. Molecular theory of thermal conductivity of the Lennard-Jones fluid	2006	Afshin Eskandari Nasrabad, Rozita Laghaei, Byung Chan Eu	Computational Chemistry
153. Excluded volume in the generic van der Waals equation of state and the self-diffusion coefficient of the Lennard-Jones fluid	2006	Rozita Laghaei, Afshin Eskandari Nasrabad, Byung Chan Eu	Computational Chemistry
154. Computational studies on thermodynamic properties, effective diameters, and free volume of argon using an ab initio potential	2006	Afshin Eskandari Nasrabad, Rozita Laghaei	Computational Chemistry
155. Theoretical and computational investigations on thermodynamic properties, effective site diameters, and molecular free volume of carbon disulfide fluid	2006	Afshin Eskandari Nasrabad, Rozita Laghaei	Computational Chemistry
156. Interpretation of Experiments on ZDDP Anti-Wear Additives and Films through Pressure-Induced Cross Linking	2006	Mosey, N.J., Woo, T.K., Kasrai, M., Norton, P.R., Bancroft, G.M., Müser, M.H.	Computational Chemistry
157. How Large Is the [Fe<sup>III</sup>(Protoporphyrin IX)]<sup>+</sup> Ion (Hemin<sup>+</sup>) in the Gas Phase?	2006	Chi-Kit Siu, Yuzhu Guo, Alan C. Hopkinson, K. W. Michael Siu	Computational Chemistry
158. Protein structure generation and elucidation: applications of automated histogram filtering cluster analysis	2006	Heather Gordon and Stuart M. Rothstein	Computational Chemistry Biophysics
159. Nano-jewellery: C<sub>5</sub>Au<sub>12</sub> – a gold-plated diamond at molecular level.	2006	F. Naumkin	Computational Chemistry
160. Induced hyper-valence of carbon in metal-fluorocarbon complexes.	2006	Fedor Y. Naumkin	Computational Chemistry

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