Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
21. "Solution Conformation of C-Linked Antifreeze Glycoprotein Analogues and Modulation of Ice Recrystallization Inhibition (IRI) Activity" 2009 Tam, R. Y.; Rowley, C.N.; Petrov, I.; Zhang, T.; Afagh, N.A.; Woo, T.K.; Ben, R.N. Computational Chemistry
22. "Molecular Dynamics Simulations of the 13C NMR Lineshapes of CO in Structure I Clathrate Hydrate" 2009 Mohammadi-Manesh; H. Alavi, S.; Woo, T.K.; Ashrafizaadeh, M.; Najafi, B. Computational Chemistry
23. Kinetics for Tautomerizations and Dissociations of Triglycine Radical Cations 2009 Chi-Kit Siu, Junfang Zhao, Julia Laskin, Ivan K. Chu, Alan C. Hopkinson, K.W. Michael Siu Computational Chemistry
24. Density Functional Study of 13-Atom Metal Clusters M$_{13}$, M=Ta--Pt. 2009 Min Zhang and Rene Fournier Computational Chemistry
25. ."Structural Study of Acidic Metallocavitands and Characterization of their Interactions with Lewis Bases" 2009 Garon, C.; Gorelsky, S.; Sigouin, O.; Woo, T.K.; Fontaine, F.-G Computational Chemistry
26. "Molecular Dynamics Simulations of Equilibrium and Transport Properties of Amino Acid Based Room Temperature Ionic Liquids" 2009 Sirjoosingh, A.; Alavi, S.; Woo, T.K. Computational Chemistry
27. "47/49Ti Solid-State NMR Study of Layered Titanium Phosphates at Ultrahigh Magnetic Field" 2009 Zhu, J.; Trefiak, N.; Woo, T.K.; Huang, Y. Computational Chemistry
28. "A Computational Experiment of the Endo vs. Exo Preference in a Dials-Alder Reaction" 2009 Rowley, C.N.; Mosey, N.J.; Woo, T.K. Computational Chemistry
29. "Mechanism of the Rhodium Catalyzed Hydroacylation of Ketones: A Combined Experimental and Theoretical Study" 2009 Shen, Z.; Dornan, P. K.; Khan, H.A.; Woo, T.K.; Dong, V.M. Computational Chemistry
30. A small molecule in metal cluster cages: H<sub>2</sub>@Mg<sub>n</sub> (n = 8 to 10) 2009 Phillip McNelles and Fedor Y. Naumkin Computational Chemistry
31. An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red 2009 P. O. Tuck, R. C. Mawhinney and M. Rappon Computational Chemistry
32. The covalently bound HCN dimer ions HCNNCH and HCNC(N)H are stable species in the gas-phase, but the neutral counterparts are not 2009 Karl J. Jobst, M. Ruzni Hanifa, Paul J.A. Ruttink, Johan K. Terlouw Computational Chemistry
33. Small (poly)unsaturated oxygen containing ions and molecules : a brief assessment of their thermochemistry based on computational chemistry 2009 John L. Holmes, Karl J. Jobst, Johan K. Terlouw Computational Chemistry
34. Conformation Switching in Gas-Phase Complexes of Histidine with Alkaline Earth Ions 2009 R. C. Dunbar, A. C. Hopkinson, J. Oomens, C.-K. Siu, K. W. M. Siu, J. D. Steill, U. H. Verkerk, J. F. Zhao Computational Chemistry
35. The Self-consistent Charge Equilibration Method And Its Application to Au$_{13}$Na$_n$ ($n$=3--10) Clusters 2009 Min Zhang and Rene Fournier Computational Chemistry
36. QTAIM study on the degenerate Cope rearrangements of 1,5-hexadiene and semibullvalene. 2009 E. C. Brown, R. F. W. Bader, N. H. Werstiuk Computational Chemistry
37. A molecular dynamics study of chirality transfer from chiral surfaces to nearby solvent 2009 S. Wang, N. M. Cann Computational Chemistry
38. Rational optimization of the Whelk-O1 chiral stationary phase using molecular dynamics simulations 2009 C. Zhao, S. Diemert, N. M. Cann Computational Chemistry
39. The reaction of the acrylonitrile ion with HCN : Proton-transport catalysis vs formation of ionized pyrimidine 2009 H.K. Ervasti, K.J. Jobst, P. Gerbaux, P.C. Burgers, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
40. The quest for the elusive carbodiimide ion and its generation by proton-transport catalysis 2009 K.J. Jobst, G. Dimopoulos-Italiano, P. Gerbaux, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
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