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Publications in area "Computational Chemistry"

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Title Published SHARCNET Authors Area
1. Insertion complexes of an organic molecule trapped in ion-pairs 2010 Gurpaul Kochhar and Fedor Y. Naumkin Computational Chemistry
2. Complexes of Be and Mg with unsaturated hydrocarbon molecules: Inter- and intramolecular cooperativity of binding 2010 Fedor Y. Naumkin Computational Chemistry
3. a2 Ion Derived from Triglycine: An N1-Protonated 4-Imidazolidinone 2010 Udo H. Verkerk, Chi-Kit Siu, Jeffrey D. Steill, Houssain El Aribi, Junfang Zhao, Christopher F. Rodriquez, Jos Oomens, Alan C. Hopkinson and K. W. Michael Siu Computational Chemistry
4. Optimization of Parameters Used in Algorithms of Ion-Mobility Calculation for Conformational Analyses 2010 Chi-Kit Siu, Yuzhu Guo, Irine S. Saminathan, Alan C. Hopkinson, K. W. Michael Siu Computational Chemistry
5. The implementation of polarizable and flexible models in molecular dynamics simulations 2010 S. Wang, N. M. Cann Computational Chemistry
6. Compression-Induced Transformation of Aldehydes into Polyethers: A First-Principles Molecular Dynamics Study 2010 N.J. Mosey Computational Chemistry
7. "Computational Design of Ruthenium Hydride Olefin Hydrogenation Catalysts Containing Hemilabile Ligands" 2009 Rowley, C.N.; Woo, T.K. Computational Chemistry
8. Abundant Dipositively Charged Protonated a2 and a3 Ions from Diproline and Triproline 2009 Junfang Zhao, Chi-Kit Siu, Tujin Shi, Alan C. Hopkinson, K. W. Michael Siu Computational Chemistry
9. A Test of Various Computational Solvation Models on a set of “Difficult” Organic Compounds. 2009 Guthrie, J.P. and Povar, I. Computational Chemistry
10. Numerical Orbital Fourier Space Approach to Polymer Band-Structure Calculations 2009 J.D. Talman, J. Delhalle, J.G. Fripiat Computational Chemistry
11. NumSBT: A subroutine for calculating spherical Bessel transfoms numerically 2009 James D. Talman Computational Chemistry
12. Correlating cation coordination, stiffness, phase transition pressures, and smart materials behavior in metal phosphates 2009 D. Shakhvorostov, M.H. Muser, N.J. Mosey, Y. Song, P.R. Norton Computational Chemistry
13. Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales 2009 N.J. Mosey, E.A. Carter Computational Chemistry
14. Shear strength of chromia across multiple length scales: An LDA+U study 2009 N.J. Mosey, E.A. Carter Computational Chemistry
15. A Computational Experiment of the Endo versus Exo Preference in a Diels-Alder Reaction 2009 C.N. Rowley, T.K. Woo, N.J. Mosey Computational Chemistry
16. Dissociative adsorption and thermal evolution of acetic acid on Si(100)2x1: Surface-mediated formation of ketene and acetaldehyde from unidentate and bidentate acetate adsorbates 2009 M. Ebrahimi, F. Rios, K.T. Leung Computational Chemistry
17. Dependence of Mechanochemical Effects on the Locations of Pulling Points 2009 A., Bailey, N.J., Mosey Computational Chemistry
18. "Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional: REPEAT Charges" 2009 Campañá, C.; Mussard, B.; Woo, T.K. Computational Chemistry
19. "A Genetic Algorithm and First Principles DFT Study of the High Pressure Molecular Nitrogen" 2009 Hooper, J.; Hu, A., Zhang, F.; Woo, T.K. Computational Chemistry
20. "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
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