| Title |
Published |
SHARCNET Authors |
Area |
|
201.
Functionally relevant protein motions: Extracting basin-specific collective coordinates from molecular dynamics trajectories
|
2005 |
P.W. Pan, R. J. Dickson, H.L. Gordon, S.M. Rothstein, S. Tanaka
|
Computational Chemistry
|
|
202.
2003 Alfred Bader Award Lecture. Predicting the rates of chemical reactions.
|
2005 |
Guthrie, J.P.
|
Computational Chemistry
|
|
203.
Insights into the Chemical Behavior of Zinc Dialkyldithiophosphate Anti-Wear Additives in their Isomeric and Decomposed Forms through Molecular Simulation
|
2005 |
N.J. Mosey, T.K. Woo
|
Computational Chemistry
|
|
204.
Computational study of the thermal rearrangement of acetoxy(methoxy)carbene.
|
2005 |
Wojciech Czardybon, John Warkentin, Nick Henry Werstiuk
|
Computational Chemistry
|
|
205.
Density Functional Theory Computational Study on the Thermal Cycloreversion of 2-Acetoxy-2-methoxy-5,5-dimethyl- 3-1,3,4-oxadiazoline: Evidence for a Carbonyl Ylide Intermediate.
|
2005 |
Wojciech Czardybon, John Warkentin, Nick Henry Werstiuk
|
Computational Chemistry
|
|
206.
Energy dissipation via quantum chemical hysteresis during high-pressure compression: A first-principles molecular dynamics study of phosphates
|
2005 |
N. J. Mosey, T. K. Woo, and M. H. Müser
|
Molecular Simulation Computational Chemistry
|
|
207.
Computational study of the thermal rearrangement of acetoxy(methoxy)carbene.
|
2005 |
W. Czardybon, J. Warkentin, and N. H. Werstiuk.
|
Computational Chemistry
|
|
208.
Bicyclo[3.2.0]hepta-1,3,6-trieneâ UV photoelectron spectroscopic and computational studies.
|
2005 |
T. Bajorek and N. H. Werstiuk
|
Computational Chemistry
|
|
209.
Vacuum pyrolysis of N,N-dimethylbicyclo[3.2.0]hept-3,6-dien-1-amine â He I ultraviolet photoelectron spectroscopic and computational studies.
|
2005 |
T. Bajorek and N. H. Werstiuk
|
Computational Chemistry
|
|
210.
Rational Design of New Anti-Wear Additives for Engine Lubricants through Molecular Simulation
|
2005 |
Mosey, N.J., Woo, T.K., Müser, M.
|
Computational Chemistry
|
|
211.
Formation of Zinc Phosphate Polymers and Networks through the Insertion of Metathiophosphates into Zinc Dialkyldithiophosphates
|
2005 |
Mosey, N.J., Woo, T.K.
|
Computational Chemistry
|
|
212.
Elimination reactions: calculation of rate constants from equilibrium constants and distortion energies by means of No Barrier Theory.
|
2005 |
Guthrie, J.P., Leandro, L. and Pitchko, V.,
|
Computational Chemistry
|
|
213.
Statistical-mechanical theory of rheology: Lennard-Jones fluids
|
2005 |
Rozita Laghaei, Afshin Eskandari Nasrabad, Byung Chan Eu
|
Computational Chemistry
|
|
214.
The Mechanism of 1,3-Dipolar Cycloaddition Reactions of Cyclopropanes and Nitrones: A Theoretical Study
|
2005 |
Wanapun, D., Van Gorp, K.A., Mosey, N.J., Kerr, M.A., Woo, T.K.
|
Computational Chemistry
|
|
215.
Molecular Mechanisms of Anti-Wear Pad Formation and Functionality
|
2005 |
Mosey, N.J., Müser, M., Woo, T.K.
|
Computational Chemistry
|
|
216.
Mechanism of Wear Inhibition by ZDDP Lubricant Additives - Insights from Molecular Scale Simulations
|
2005 |
Mosey, N.J., Woo, T.K., Müser, M.
|
Computational Chemistry
|
|
217.
The decarbonylation of the acetamide ion and the enolization of its dimer by self-catalysis
|
2004 |
M.A. Trikoupis, P.C. Burgers, P.J.A. Ruttink, J.K. Terlouw
|
Computational Chemistry
|
|
218.
Reactions of ionized pyradizine, aminopyrazine and aminopyridine and their isomeric alpha-distonic ions
|
2004 |
T. Karapanayiotis, G. Dimopoulos-Italiano, R.D. Bowen, J.K. Terlouw
|
Computational Chemistry
|
|
219.
A Quantum Chemical Study of the Unimolecular Decomposition Mechanisms of Zinc Dialkyldithiophosphate Anti-wear additives
|
2004 |
N.J. Mosey, T.K. Woo
|
Computational Chemistry
|
|
220.
Mechanism for the Formation of Gas-Phase Protonated Alcohol-Ether Adducts by VUV Laser Ionization and Density Functional Calculations
|
2004 |
S. Lam, Y.J. Shi, N.J. Mosey, T.K. Woo, R.H. Lipson
|
Computational Chemistry
|
