Publications

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Author Title Type Year(Desc)
2019
Iouchtchenko, D. ; Raymond, N. ; Roy, P. - N. ; Nooijen, M.. Deterministic And Quasi-Random Sampling Of Optimized Gaussian Mixture Distributions For Vibronic Monte Carlo. arXiv preprint arXiv:1912.11594 2019.
Ibrahim, A. ; Wang, L. ; Halverson, T. ; Le Roy, R. J. ; Roy, P. - N.. Equation Of State And First Principles Prediction Of The Vibrational Matrix Shift Of Solid Parahydrogen. The Journal of chemical physics 2019, 151, 244501.
Li, H. ; Zhang, X. - L. ; Zeng, T. ; Le Roy, R. J. ; Roy, P. - N.. Suppression Of Parahydrogen Superfluidity In A Doped Nanoscale Bose Fluid Mixture. Physical review letters 2019, 123, 093001.
2020
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.
Zhang, Z. ; Li, H. ; Kaup, K. ; Zhou, L. ; Roy, P. - N. ; Nazar, L. F.. Targeting Superionic Conductivity By Turning On Anion Rotation At Room Temperature In Fast Ion Conductors. Matter 2020, 2, 1667–1684.
Marr, A. ; Halverson, T. ; Tripp, A. ; Roy, P. - N.. Vibrational Raman Shifts Of Spin Isomer Combinations Of Hydrogen Dimers And Isotopologues. The Journal of Physical Chemistry A 2020, 124, 6877–6888.
Islam, S. M. ; Havranek, B. ; Ibnat, Z. ; Roy, P. - N.. New Insights Into The Role Of Hydrogen Bonding In Furanoside Binding To Protein. The Journal of Physical Chemistry B 2020, 124, 1919–1927.
De Vlugt, I. J. S. ; Iouchtchenko, D. ; Merali, E. ; Roy, P. - N. ; Melko, R. G.. Reconstructing Quantum Molecular Rotor Ground States. Physical Review B 2020, 102, 035108.
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.
Iouchtchenko, D. ; Bishop, K. P. ; Roy, P. - N.. On The Quantum Mechanical Potential Of Mean Force. Ii. Constrained Path Integral Molecular Dynamics Integrators. arXiv preprint arXiv:2101.00762 2021.
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.

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