| Title |
Published |
SHARCNET Authors |
Area |
|
181.
Computational Catalyst Design: An Introduction and Overview of Current Technologies
|
2006 |
N.J. Mosey, T.K. Woo
|
Computational Chemistry
|
|
182.
Molecular Mechanism for the Functionality of Lubricant Additives
|
2005 |
Mosey, N.J., Muser, M., Woo, T.K.
|
Computational Chemistry
|
|
183.
Predictions of the Electronic Absorption and Emission Spectra of Luciferin and Oxyluciferin including Solvation Effects.
|
2005 |
A. Ren, J. D. Goddard
|
Computational Chemistry
|
|
184.
Ab-initio based simulations of high-pressure phases of nitrogen
|
2005 |
F. Zahariev, A. Hu, J. Hooper, F. Zhang, T.K. Woo
|
Computational Chemistry
|
|
185.
New layered single-bonded non-molecular phase of nitrogen from first principles simulation
|
2005 |
F. Zahariev, A. Hu, J. Hooper, F. Zhang, T.K. Woo
|
Computational Chemistry
|
|
186.
MgO(001) surface phonons from ab initio calculations
|
2005 |
V. Shpakov, A. Gotte, M. Baudin, T.K. Woo, K. Hermansson
|
Computational Chemistry
|
|
187.
A Method for the Evolution of the Kohn-Sham Electron Density in Real Time Domain with Finite Basis Expansion
|
2005 |
A. Hu, T.K. Woo
|
Computational Chemistry
|
|
188.
Energy Dissipation via Quantum Chemical Hysteresis during High-Pressure Compression: A First-Principles Molecular Dynamics Study of Phosphates
|
2005 |
Mosey, N.J., Woo, T.K., Müser, M.
|
Computational Chemistry
|
|
189.
The Mechanism of 1,3-Dipolar Cycloaddition Reactions of Cyclopropanes and Nitrones: A Theoretical Study
|
2005 |
D. Wanapun, K.A. Van Gorp, N.J. Mosey, M.A. Kerr, T.K. Woo
|
Computational Chemistry
|
|
190.
Molecular Mechanisms of Anti-Wear Pad Formation and Functionality
|
2005 |
N.J. Mosey, M.H. Muser, T.K. Woo
|
Computational Chemistry
|
|
191.
Mechanism of Wear Inhibition by ZDDP Lubricant Additives - Insights from Molecular Scale Simulations
|
2005 |
N.J. Woo, T.K. Woo, M.H. Muser
|
Computational Chemistry
|
|
192.
Rational Design of New Anti-Wear Additives for Engine Lubricants through Molecular Simulation
|
2005 |
N.J. Mosey, T.K. Woo, M.H. Muser
|
Computational Chemistry
|
|
193.
Formation of Zinc Phosphate Polymers and Networks through the Insertion of Metathiophosphates into Zinc Dialkyldithiophosphates
|
2005 |
N.J. Mosey, T.K. Woo
|
Computational Chemistry
|
|
194.
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, M.H. Muser
|
Computational Chemistry
|
|
195.
Molecular Mechanisms for the Functionality of Lubricant Additives
|
2005 |
N.J. Mosey, M.H. Muser, T.K. Woo
|
Computational Chemistry
|
|
196.
Pair Correlation Function and Self-Diffusion Coefficient in the Modified Free Volume Theory of Diffusion
|
2005 |
Rozita Laghaei, Afshin Eskandari Nasrabad, and Byung Chan Eu
|
Computational Chemistry
|
|
197.
Modified Free Volume Theory of Self-Diffusion and Molecular Theory of Shear Viscosity of Liquid Carbon Dioxide
|
2005 |
Afshin Eskandari Nasrabad, Rozita Laghaei, and Byung Chan Eu
|
Computational Chemistry
|
|
198.
Generic van der Waals Equation of State, Modified Free Volume Theory of Diffusion, and Viscosity of Simple Liquids
|
2005 |
Rozita Laghaei, Afshin Eskandari Nasrabad, and Byung Chan Eu
|
Computational Chemistry
|
|
199.
Molecular mechanisms for the functionality of lubricant additives
|
2005 |
N. J. Mosey, M. H. Müser, and T. K. Woo
|
Molecular Simulation Computational Chemistry
|
|
200.
The water elimination from the ethyl acetate radical cation : Answers from theory to a longstanding mechanistic problem
|
2005 |
R. Lee, P.J.A. Ruttink, P.C. Burgers, J.K. Terlouw
|
Computational Chemistry
|
