Publications

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Song, X. G. ; Xu, Y. ; Roy, P. - N. ; Jäger, W. . Rotational Spectrum, Potential Energy Surface, And Bound States Of The Weakly Bound Complex He–N 2 O. The Journal of chemical physics 2004, 121, 12308–12314.
Song, X. G. ; Xu, Y. ; Roy, P. - N. ; Jäger, W. . Rotational Spectrum, Potential Energy Surface, And Bound States Of The Weakly Bound Complex He–N 2 O. The Journal of chemical physics 2004, 121, 12308–12314.
Song, X. G. ; Xu, Y. ; Roy, P. - N. ; Jäger, W. . Rotational Spectrum, Potential Energy Surface, And Bound States Of The Weakly Bound Complex He–N 2 O. The Journal of chemical physics 2004, 121, 12308–12314.
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.
Serwatka, T. ; Roy, P. - N. . Quantum Criticality And Universal Behavior In Molecular Dipolar Lattices Of Endofullerenes. arXiv preprint arXiv:2304.09404 2023.
Serwatka, T. ; Roy, P. - N. . Optimized Basis Sets For Dmrg Calculations Of Quantum Chains Of Rotating Water Molecules. arXiv preprint arXiv:2304.09410 2023.
Serwatka, T. ; Yim, S. ; Ayotte, P. ; Roy, P. - N. . On The Nature Of The Schottky Anomaly In Endohedral Water. The Journal of Chemical Physics 2023, 158, 124310.
Serwatka, T. ; Melko, R. G. ; Burkov, A. ; Roy, P. - N. . Quantum Phase Transition In The One-Dimensional Water Chain. Physical Review Letters 2023, 130, 026201.
Serwatka, T. ; Roy, P. - N. . Ferroelectric Water Chains In Carbon Nanotubes: Creation And Manipulation Of Ordered Quantum Phases. The Journal of Chemical Physics 2022, 157, 234301.
Serwatka, T. ; Roy, P. - N. . Ground State Of Asymmetric Tops With Dmrg: Water In One Dimension. The Journal of Chemical Physics 2022, 156, 044116.
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.
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. . Ground State Chemical Potential Of Parahydrogen Clusters Of Size N= 21–40. The Journal of Chemical Physics 2022, 156, 016101.
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. . 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.

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