Publications

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[ Author(Asc)] Title Type Year
I
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.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Islam, S. M. ; Richards, M. R. ; Taha, H. A. ; Byrns, S. C. ; Lowary, T. L. ; Roy, P. - N. . Conformational Analysis Of Oligoarabinofuranosides: Overcoming Torsional Barriers With Umbrella Sampling. Journal of chemical theory and computation 2011, 7, 2989–3000.
Islam, S. M. ; Richards, M. R. ; Taha, H. A. ; Byrns, S. C. ; Lowary, T. L. ; Roy, P. - N. . Conformational Analysis Of Oligoarabinofuranosides: Overcoming Torsional Barriers With Umbrella Sampling. Journal of chemical theory and computation 2011, 7, 2989–3000.
Islam, S. M. ; Richards, M. R. ; Taha, H. A. ; Byrns, S. C. ; Lowary, T. L. ; Roy, P. - N. . Conformational Analysis Of Oligoarabinofuranosides: Overcoming Torsional Barriers With Umbrella Sampling. Journal of chemical theory and computation 2011, 7, 2989–3000.
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.
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. ; 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.
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.
Iouchtchenko, D. ; Roy, P. - N. . Estimating Ground State Entanglement Entropy Using Path Integral Molecular Dynamics. In Recent Progress in Quantum Monte Carlo; American Chemical Society, 2016; pp. 145–154.
Ing, C. ; Hinsen, K. ; Yang, J. ; Zeng, T. ; Li, H. ; Roy, P. - N. . A Path-Integral Langevin Equation Treatment Of Low-Temperature Doped Helium Clusters. The Journal of chemical physics 2012, 136, 224309.
Ing, C. ; Hinsen, K. ; Yang, J. ; Zeng, T. ; Li, H. ; Roy, P. - N. . A Path-Integral Langevin Equation Treatment Of Low-Temperature Doped Helium Clusters. The Journal of chemical physics 2012, 136, 224309.
Ing, C. ; Hinsen, K. ; Yang, J. ; Zeng, T. ; Li, H. ; Roy, P. - N. . A Path-Integral Langevin Equation Treatment Of Low-Temperature Doped Helium Clusters. The Journal of chemical physics 2012, 136, 224309.
Ibrahim, A. ; Roy, P. - N. . Three-Body Potential Energy Surface For Para-Hydrogen. The Journal of chemical physics 2022, 156, 044301.
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.
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.
H
Huh, Y. ; Roy, P. - N. . Inclusion Of Inversion Symmetry In Centroid Molecular Dynamics: A Possible Avenue To Recover Quantum Coherence. The Journal of chemical physics 2006, 125, 164103.
Huh, Y. ; Roy, P. - N. . Inclusion Of Inversion Symmetry In Centroid Molecular Dynamics. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY; AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2006; Vol. 231.

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