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The Journal of Chemical Physics|July 26, 2013
A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatmentLecheng Wang, Daiqian Xie, Robert J Le Roy, et al.
The Journal of Physical Chemistry. A|June 7, 2013
Langevin equation path integral ground stateSteve Constable, Matthew Schmidt, Christopher Ing, et al.
The Journal of Chemical Physics|April 17, 2009
Path-integral Monte Carlo simulation of nu3 vibrational shifts for CO2 in (He)n clusters critically tests the He-CO2 potential energy surfaceHui Li, Nicholas Blinov, Pierre-Nicholas Roy, et al.
Journal of Chemical Theory and Computation|November 27, 2015
Conformational Studies of Methyl β-d-Arabinofuranoside Using the AMBER/GLYCAM ApproachHashem A Taha, Norberto Castillo, Pierre-Nicholas Roy, et al.
The Journal of Chemical Physics|October 9, 2025
Path integral Monte Carlo in the angular momentum basis for a chain of planar rotorsEstêvão V B de Oliveira, Muhammad Shaeer Moeed, Pierre-Nicholas Roy
Advanced Materials (Deerfield Beach, Fla.)|November 20, 2021
Deep Learning Unlocks X-ray Microtomography Segmentation of Multiclass Microdamage in Heterogeneous MaterialsReed Kopp, Joshua Joseph, Xinchen Ni, et al.
Journal of the American Chemical Society|January 4, 2008
Elucidating the intermolecular interactions within a desolvated protein-ligand complex. An experimental and computational studyElena N Kitova, Mikyung Seo, Pierre-Nicholas Roy, et al.
The Journal of Chemical Physics|November 5, 2013
Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO-H2 dimer and frequency shifts of CO in (para-H2)N N = 1-20 clustersHui Li, Xiao-Long Zhang, Robert J Le Roy, et al.
The Journal of Chemical Physics|July 9, 2021
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 chainsSamrit Mainali, Fabien Gatti, Dmitri Iouchtchenko, et al.
Journal of the American Chemical Society|November 9, 2019
Coupled Cation-Anion Dynamics Enhances Cation Mobility in Room-Temperature Superionic Solid-State ElectrolytesZhizhen Zhang, Pierre-Nicholas Roy, Hui Li, et al.
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