Publications

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Author Title Type [ Year(Asc)]
2010
Li, H. ; Le Roy, R. J. ; Roy, P. - N. ; McKellar, A. R. W. . Molecular Superfluid: Nonclassical Rotations In Doped Para-Hydrogen Clusters. Physical review letters 2010, 105, 133401.
Li, H. ; Liu, Y. D. ; Jäger, W. ; Le Roy, R. J. ; Roy, P. - N. . Theoretical Study Of The Microwave Spectrum Of Isotopologues Of Ocs–(He) 2. Canadian Journal of Chemistry 2010, 88, 1146–1154.
Li, H. ; Roy, P. - N. ; Le Roy, R. J. . An “Adiabatic-Hindered-Rotor” Treatment Allows Para-H 2 To Be Treated As If It Were Spherical. The Journal of chemical physics 2010, 133, 104305.
Li, H. ; Roy, P. - N. ; Le Roy, R. J. . Analytic Morse/Long-Range Potential Energy Surfaces And Predicted Infrared Spectra For Co 2–H 2. The Journal of chemical physics 2010, 132, 214309.
Taha, H. A. ; Roy, P. - N. ; Lowary, T. L. . Theoretical Investigations On The Conformation Of The $\Beta$-D-Arabinofuranoside Ring. Journal of chemical theory and computation 2010, 7, 420–432.
Li, H. ; Le Roy, R. J. ; Roy, P. - N. ; McKellar, A. R. W. . Molecular Superfluid: Nonclassical Rotations In Doped Para-Hydrogen Clusters. Physical review letters 2010, 105, 133401.
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.
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 $\Beta$-D-Arabinofuranoside Using The Amber/Glycam Approach. Journal of chemical theory and computation 2009, 5, 430–438.

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