Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
41. Differentiation of the pyridine radical cation from its distonic isomers by ion-molecule reactions with dioxygen 2009 K.J. Jobst, J. De Winter, R. Flammang, J.K. Terlouw, P. Gerbaux Computational Chemistry
42. Structural and Electronic Properties of 13-atom $4d$ Transition Metal Clusters 2009 Yan Sun, Rene Fournier, and Min Zhang Computational Chemistry
43. Methionine, alpha-methylmethionine and S-methylcysteine radical cations: generations and dissociations in the gas phase 2009 Junfang Zhao, C. M. Dominic Ng, Ivan K. Chu, K. W. Michael Siu and Alan C. Hopkinson Computational Chemistry
44. Threshold Collision-Induced Dissociation Measurements using a Ring Ion Guide as the Collision Cell in a Triple-Quadrupole Mass Spectrometer 2009 Vladimir Romanov, Udo H. Verkerk, Chi-Kit Siu, Alan C. Hopkinson, K.W. Michael Siu Computational Chemistry
45. Meta-substituted thienyl benzenes: A comparative synthetic, structural and computational study 2009 A. L. P. Cornacchio, J. T. Price, M. C. Jennings, R. McDonald, V. N. Staroverov, N. D. Jones Computational Chemistry
46. "DFT - Das Future Tool" 2009 Jacobsen, H.; Woo, T.K. Computational Chemistry
47. Investigations of strong hydrogen bonding in (ROH)n-FHF- (n = 1, 2 and R = H, CH3, C2H5) clusters via high pressure mass spectrometry and quantum calculations. 2008 Nieckarz, R.J.; Oldridge, N.; Fridgen, T.D.; Li, G.P.; Hamilton, I.P.; McMahon, T.B. Computational Chemistry
48. The cysteine radical cation: structures and fragmentation pathways 2008 Junfang Zhao, K. W. Michael Siu and Alan C. Hopkinson Computational Chemistry
49. "Atom Efficient Cyclotrimerization of Dimethylcyanamide Catalyzed by Aluminum Amide: A Combined Experimental and Theoretical Investigation" 2008 Dornan, P.; Rowley, C.N.; Priem, J.; Barry, S. T.; Woo, T. K. Richeson, D. Computational Chemistry
50. "Amidolithium and Amidoaluminum Catalyzed Synthesis of Substituted Guanidines: An Interplay of DFT Modeling and Experiment" 2008 Rowley, C.N.; Ong, T.-G.; Priem, J.; Woo, T. K.; Richeson, D. Computational Chemistry
51. "DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Revelant to Olefin Metathesis" 2008 Rowley, C.N.; van der Eideb, E.F.; Piers, W.E.; Woo, T.K. Computational Chemistry
52. The covalently bound HNC dimer ion HNCCNH has a kinetically stable neutral counterpart 2008 Karl J. Jobst, M. Ruzni Hanifa, Johan K. Terlouw Computational Chemistry
53. On the interaction of peptides with calcium ions as studied by matrix-assisted laser desorption/ionization Fourier transform mass spectrometry: Towards peptide fishing using metal ion baits 2008 Karl J. Jobst, Johan K. Terlouw, Theo M. Luider, P.C. Burgers Computational Chemistry
54. "Analysis of the Critical Step in Catalytic Carbodiimide Transformation: Proton Transfer from Amines, Phosphines, and Alkynes to Guanidinates, Phosphaguanidinates, and Propiolamidinates with Li and Al Catalysts" 2008 Rowley, C.N.; Ong, T.-G.; Priem, J.; Richeson, D.; Woo, T. K. Computational Chemistry
55. "Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study" 2008 Rowley, C.N.; Woo, T.K. Computational Chemistry
56. UV photoelectron spectroscopic and computational study of 7-substituted cycloheptatrienes. 2008 T. Bajorek, N. H. Werstiuk Computational Chemistry
57. QTAIM-DI-VISAB computational study on the Diels-Alder reaction of cyclopentadiene - On the nature of the so-called secondary orbital interactions. 2008 N. H. Werstiuk, W. Sokol Computational Chemistry
58. A cryptand-encapsulated germanium(II) dication 2008 P. A. Rupar, V. N. Staroverov, and K. M. Baines Computational Chemistry
59. Towards gold shells shaped by carbon cores: From a gold cage to a core-shell aurocarbon 2008 Fedor Y. Naumkin Computational Chemistry
60. Trapped-molecule charge-transfer complexes with huge dipoles: M-C<sub>2</sub>F<sub>6</sub>-X (M = Na to Cs, X = Cl to I) 2008 Fedor Y. Naumkin Computational Chemistry
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