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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