Publications

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[ Author(Desc)] Title Type Year
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Roy, P. - N. ; Carrington Jr, T. . An Evaluation Of Methods Designed To Calculate Energy Levels In A Selected Range And Application To A (One-Dimensional) Morse Oscillator And (Three-Dimensional) Hcn/Hnc. The Journal of chemical physics 1995, 103, 5600–5612.
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Sahoo, T. ; Serwatka, T. ; Roy, P. - N. . A Path Integral Ground State Approach For Asymmetric Top Rotors With Nuclear Spin Symmetry: Application To Water Chains. The Journal of Chemical Physics 2021, 154, 244305.
Sahoo, T. ; Iouchtchenko, D. ; Herdman, C. M. ; Roy, P. - N. . A Path Integral Ground State Replica Trick Approach For The Computation Of Entanglement Entropy Of Dipolar Linear Rotors. The Journal of chemical physics 2020, 152, 184113.
Schmidt, M. ; Roy, P. - N. . On The Accuracy And Efficiency Of Different Methods To Calculate Raman Vibrational Shifts Of Parahydrogen Clusters. The Journal of Chemical Physics 2022, 156, 084102.
Schmidt, M. ; Roy, P. - N. . Ground State Chemical Potential Of Parahydrogen Clusters Of Size N= 21–40. The Journal of Chemical Physics 2022, 156, 016101.
Schmidt, M. ; Millar, J. ; Roy, P. - N. . Path Integral Simulations Of Confined Parahydrogen Molecules Within Clathrate Hydrates: Merging Low Temperature Dynamics With The Zero-Temperature Limit. The Journal of Chemical Physics 2022, 156, 014303.
Schmidt, M. ; Roy, P. - N. . Path Integral Molecular Dynamic Simulation Of Flexible Molecular Systems In Their Ground State: Application To The Water Dimer. The Journal of chemical physics 2018, 148, 124116.
Schmidt, M. ; Fernández, J. M. ; Faruk, N. ; Nooijen, M. ; Le Roy, R. J. ; Morilla, J. H. ; Tejeda, G. ; Montero, S. ; Roy, P. - N. . Raman Vibrational Shifts Of Small Clusters Of Hydrogen Isotopologues. The Journal of Physical Chemistry A 2015, 119, 12551–12561.
Schmidt, M. ; Fernández, J. M. ; Faruk, N. ; Nooijen, M. ; Le Roy, R. J. ; Morilla, J. H. ; Tejeda, G. ; Montero, S. ; Roy, P. - N. . Raman Vibrational Shifts Of Small Clusters Of Hydrogen Isotopologues. The Journal of Physical Chemistry A 2015, 119, 12551–12561.
Schmidt, M. ; Fernández, J. M. ; Faruk, N. ; Nooijen, M. ; Le Roy, R. J. ; Morilla, J. H. ; Tejeda, G. ; Montero, S. ; Roy, P. - N. . Raman Vibrational Shifts Of Small Clusters Of Hydrogen Isotopologues. The Journal of Physical Chemistry A 2015, 119, 12551–12561.
Schmidt, M. ; Constable, S. ; Ing, C. ; Roy, P. - N. . Inclusion Of Trial Functions In The Langevin Equation Path Integral Ground State Method: Application To Parahydrogen Clusters And Their Isotopologues. The Journal of chemical physics 2014, 140, 234101.
Schmidt, M. ; Constable, S. ; Ing, C. ; Roy, P. - N. . Inclusion Of Trial Functions In The Langevin Equation Path Integral Ground State Method: Application To Parahydrogen Clusters And Their Isotopologues. The Journal of chemical physics 2014, 140, 234101.
Schmidt, M. ; Constable, S. ; Ing, C. ; Roy, P. - N. . Inclusion Of Trial Functions In The Langevin Equation Path Integral Ground State Method: Application To Parahydrogen Clusters And Their Isotopologues. The Journal of chemical physics 2014, 140, 234101.
Schmidt, M. ; Constable, S. ; Zeng, T. ; Yang, J. ; Nyman, M. ; Roy, P. - N. ; others, . Molecular Dynamics Simulations On Various Weakly Bound Water-Parahydrogen Systems At Ultracold Temperature. In 67th International Symposium on Molecular Spectroscopy; 2012; p. RI13.
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.
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.
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.
Seo, M. ; Kitova, E. N. ; Klassen, J. S. ; Roy, P. - N. . Phys 434-Intermolecular Interactions Of Charged Protein-Ligand Complexes In The Gas Phase: A Molecular Dynamics Study. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY; AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2007; Vol. 234.
Serwatka, T. ; Roy, P. - N. . Quantum Criticality In Chains Of Planar Rotors With Dipolar Interactions. The Journal of Chemical Physics 2024, 160, 104302.
Serwatka, T. ; Roy, P. - N. . Optimized Basis Sets For Dmrg Calculations Of Quantum Chains Of Rotating Water Molecules. The Journal of Chemical Physics 2023, 158, 214103.

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