| 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
|
