Publications

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Author Title Type [ Year(Asc)]
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.
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.
2019
Wespiser, C. ; Turgeon, P. - A. ; Vermette, J. ; Kalugina, Y. ; Roy, P. - N. ; Ayotte, P. . Confinement Effects On Water’s Nuclear Spin Isomer Conversion. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY; AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2019; Vol. 258.
Roy, P. - N. . Confined Molecules: Thermodynamic Properties From Simulations. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY; AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2019; Vol. 257.
Wespiser, C. ; Turgeon, P. - A. ; Vermette, J. ; Kalugina, Y. ; Roy, P. - N. ; Ayotte, P. . Confinement Effects On Water's Nuclear Spin Isomer Conversion. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY; AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2019; Vol. 258.
Zhang, Z. ; Roy, P. - N. ; Li, H. ; Avdeev, M. ; Nazar, L. F. . Coupled Cation–Anion Dynamics Enhances Cation Mobility In Room-Temperature Superionic Solid-State Electrolytes. Journal of the American Chemical Society 2019, 141, 19360–19372.
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.
2018
Iouchtchenko, D. ; Roy, P. - N. . Ground States Of Linear Rotor Chains Via The Density Matrix Renormalization Group. The Journal of chemical physics 2018, 148, 134115.
Raymond, N. ; Iouchtchenko, D. ; Roy, P. - N. ; Nooijen, M. . A Path Integral Methodology For Obtaining Thermodynamic Properties Of Nonadiabatic Systems Using Gaussian Mixture Distributions. The Journal of chemical physics 2018, 148, 194110.
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.
Halverson, T. ; Iouchtchenko, D. ; Roy, P. - N. . Quantifying Entanglement Of Rotor Chains Using Basis Truncation: Application To Dipolar Endofullerene Peapods. The Journal of chemical physics 2018, 148, 074112.
Bishop, K. P. ; Roy, P. - N. . Quantum Mechanical Free Energy Profiles With Post-Quantization Restraints: Binding Free Energy Of The Water Dimer Over A Broad Range Of Temperatures. The Journal of chemical physics 2018, 148, 102303.
2017
Herdman, C. M. ; Roy, P. - N. ; Melko, R. G. ; Del Maestro, A. . Entanglement Area Law In Superfluid 4 He. Nature Physics 2017, 13, 556–558.
Orr, L. ; de la Peña, L. Hernández; Roy, P. - N. . Formulation Of State Projected Centroid Molecular Dynamics: Microcanonical Ensemble And Connection To The Wigner Distribution. The Journal of chemical physics 2017, 146, 214116.

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