Publications

Search
Author Title Type [ Year(Asc)]
2024
Orr, L. ; Roy, P. - N. . Operator Formulation Of Feynman Path Centroid Dynamics For Rotations. The Journal of Physical Chemistry A 2024, 128, 3419–3433.
Serwatka, T. ; Roy, P. - N. . Quantum Criticality In Chains Of Planar Rotors With Dipolar Interactions. The Journal of Chemical Physics 2024, 160, 104302.
2023
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. ; 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. ; Roy, P. - N. . Optimized Basis Sets For Dmrg Calculations Of Quantum Chains Of Rotating Water Molecules. arXiv preprint arXiv:2304.09410 2023.
Serwatka, T. ; Roy, P. - N. . Quantum Criticality And Universal Behavior In Molecular Dipolar Lattices Of Endofullerenes. arXiv preprint arXiv:2304.09404 2023.
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.
2022
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.
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.
Ibrahim, A. ; Roy, P. - N. . Equation Of State Of Solid Parahydrogen Using Ab Initio Two-Body And Three-Body Interaction Potentials. The Journal of Chemical Physics 2022, 157, 174503.
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.
Serwatka, T. ; Roy, P. - N. . Ground State Of Asymmetric Tops With Dmrg: Water In One Dimension. The Journal of Chemical Physics 2022, 156, 044116.
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.
Li, F. ; Zhou, C. ; Feygin, E. ; Roy, P. - N. ; Chen, L. D. ; Klinkova, A. . Reaction-Intermediate-Induced Atomic Mobility In Heterogeneous Metal Catalysts For Electrochemical Reduction Of Co 2. Physical Chemistry Chemical Physics 2022, 24, 19432–19442.
Davidson, J. ; Gauthier-Signore, C. ; Bishop, K. P. ; Wicks, C. ; Monteiro, M. A. ; Roy, P. - N. ; Auzanneau, F. - I. . Roesy And 13 C Nmr To Distinguish Between D-And L-Rhamnose In The Α-D-Man P-(1→ 4)-Β-Rha P-(1→ 3) Repeating Motif. Organic & Biomolecular Chemistry 2022, 20, 2964–2980.
Wespiser, C. ; Putaud, T. ; Kalugina, Y. ; Soldera, A. ; Roy, P. - N. ; Michaut, X. ; Ayotte, P. . Ro-Translational Dynamics Of Confined Water. I. The Confined Asymmetric Rotor Model. The Journal of Chemical Physics 2022, 156, 074304.
Ibrahim, A. ; Roy, P. - N. . Three-Body Potential Energy Surface For Para-Hydrogen. The Journal of chemical physics 2022, 156, 044301.
2021
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.
Mainali, S. ; Gatti, F. ; Iouchtchenko, D. ; Roy, P. - N. ; Meyer, H. - D. . Comparison Of The Multi-Layer Multi-Configuration Time-Dependent Hartree (Ml-Mctdh) Method And The Density Matrix Renormalization Group (Dmrg) For Ground State Properties Of Linear Rotor Chains. The Journal of Chemical Physics 2021, 154, 174106.
Iouchtchenko, D. ; Bishop, K. P. ; Roy, P. - N. . On The Quantum Mechanical Potential Of Mean Force. I. A Path Integral Perspective. arXiv preprint arXiv:2101.00761 2021.

Pages