Publications

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Author Title Type [ Year(Desc)]
2008
Seo, M. ; Castillo, N. ; Ganzynkowicz, R. ; Daniels, C. R. ; Woods, R. J. ; Lowary, T. L. ; Roy, P. - N. . Approach For The Simulation And Modeling Of Flexible Rings: Application To The Α-D-Arabinofuranoside Ring, A Key Constituent Of Polysaccharides From Mycobacterium Tuberculosis. Journal of chemical theory and computation 2008, 4, 184–191.
Li, Z. ; Wang, L. ; Ran, H. ; Xie, D. ; Blinov, N. ; Roy, P. - N. ; Guo, H. . Path Integral Monte Carlo Study Of Co 2 Solvation In He 4 Clusters. The Journal of chemical physics 2008, 128, 224513.
Kitova, E. N. ; Seo, M. ; Roy, P. - N. ; Klassen, J. S. . Elucidating The Intermolecular Interactions Within A Desolvated Protein- Ligand Complex. An Experimental And Computational Study. Journal of the American Chemical Society 2008, 130, 1214–1226.
Cuervo, J. E. ; Roy, P. - N. . On The Solid-And Liquidlike Nature Of Quantum Clusters In Their Ground State. The Journal of chemical physics 2008, 128, 224509.
Seo, M. ; Castillo, N. ; Ganzynkowicz, R. ; Daniels, C. R. ; Woods, R. J. ; Lowary, T. L. ; Roy, P. - N. . Approach For The Simulation And Modeling Of Flexible Rings: Application To The $\Alpha$-D-Arabinofuranoside Ring, A Key Constituent Of Polysaccharides From Mycobacterium Tuberculosis. Journal of chemical theory and computation 2008, 4, 184.
Kitova, E. N. ; Seo, M. ; Roy, P. - N. ; Klassen, J. S. . Elucidating The Intermolecular Interactions Within A Desolvated Protein- Ligand Complex. An Experimental And Computational Study. Journal of the American Chemical Society 2008, 130, 1214–1226.
Li, Z. ; Wang, L. ; Ran, H. ; Xie, D. ; Blinov, N. ; Roy, P. - N. ; Guo, H. . Path Integral Monte Carlo Study Of Co 2 Solvation In He 4 Clusters. The Journal of chemical physics 2008, 128, 224513.
Cuervo, J. E. ; Roy, P. - N. . On The Solid-And Liquidlike Nature Of Quantum Clusters In Their Ground State. The Journal of chemical physics 2008, 128, 224509.
2009
Cuervo, J. E. ; Roy, P. - N. . Weakly Bound Complexes Trapped In Quantum Matrices: Structure, Energetics, And Isomer Coexistence In (Para-H 2) N (Ortho-D 2) 3 Clusters. The Journal of chemical physics 2009, 131, 114302.
Wong, S. Y. Y. ; Roy, P. - N. ; Brown, A. . Ab Initio Electronic Structure And Direct Dynamics Simulations Of Ch3Ocl 1. Canadian Journal of Chemistry 2009, 87, 1022–1029.
Taha, H. A. ; Castillo, N. ; Sears, D. N. ; Wasylishen, R. E. ; Lowary, T. L. ; Roy, P. - N. . Conformational Analysis Of Arabinofuranosides: Prediction Of 3 Jh, H Using Md Simulations With Dft-Derived Spin- Spin Coupling Profiles. Journal of chemical theory and computation 2009, 6, 212–222.
Taha, H. A. ; Castillo, N. ; Roy, P. - N. ; Lowary, T. L. . Conformational Studies Of Methyl Β-D-Arabinofuranoside Using The Amber/Glycam Approach. Journal of chemical theory and computation 2009, 5, 430–438.
Li, H. ; Blinov, N. ; Roy, P. - N. ; Le Roy, R. J. . Path-Integral Monte Carlo Simulation Of $Ν$ 3 Vibrational Shifts For Co 2 In (He) N Clusters Critically Tests The He–Co 2 Potential Energy Surface. The Journal of chemical physics 2009, 130, 144305.
Wong, S. Y. Y. ; Roy, P. - N. ; Brown, A. . Ab Initio Electronic Structure And Direct Dynamics Simulations Of Ch3Ocl. Canadian Journal of Chemistry 2009, 87, 1022–1029.
Li, H. ; Roy, P. - N. ; Le Roy, R. J. . Quantum Solvation Of Co_2 By He Atoms: From Onset To Nanodroplet. In 64th International Symposium On Molecular Spectroscopy; 2009; Vol. 64, p. FB01.
Cuervo, J. E. ; Roy, P. - N. . Weakly Bound Complexes Trapped In Quantum Matrices: Structure, Energetics, And Isomer Coexistence In (Para-H 2) N (Ortho-D 2) 3 Clusters. The Journal of chemical physics 2009, 131, 114302.
Taha, H. A. ; Castillo, N. ; Roy, P. - N. ; Lowary, T. L. . Conformational Studies Of Methyl Β-D-Arabinofuranoside Using The Amber/Glycam Approach. Journal of chemical theory and computation 2009, 5, 430–438.
Li, H. ; Blinov, N. ; Roy, P. - N. ; Le Roy, R. J. . Path-Integral Monte Carlo Simulation Of Ν 3 Vibrational Shifts For Co 2 In (He) N Clusters Critically Tests The He–Co 2 Potential Energy Surface. The Journal of chemical physics 2009, 130, 144305.
Wong, S. Y. Y. ; Roy, P. - N. ; Brown, A. . Ab Initio Electronic Structure And Direct Dynamics Simulations Of Ch3Ocl 1. Canadian Journal of Chemistry 2009, 87, 1022–1029.
Cuervo, J. E. ; Roy, P. - N. . Weakly Bound Complexes Trapped In Quantum Matrices: Structure, Energetics, And Isomer Coexistence In (Para-H 2) N (Ortho-D 2) 3 Clusters. The Journal of chemical physics 2009, 131, 114302.

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