Pierre-Nicholas Roy

Pierre-Nicholas Roy
Professor, Canada Research Chair in Quantum Molecular Dynamics, and Computational Science Undergraduate Advisor
Location: PHY 2023
Phone: 519-888-4567 x38640


Pierre-Nicholas Roy's research is aimed at the understanding of the dynamics of complex molecular systems. To this end, he is developing theoretical approaches and numerical algorithms for computer simulations. He is interested in various levels of theory from classical molecular dynamics and Monte Carlo approaches for the simulation of large biomolecular systems, to extreme quantum mechanical situations where both dispersion and quantum statistical effects have to be accounted for, such as in the case of quantum clusters and fluids. He is also developing semi-classical approaches for intermediate cases where a classical description fails but where an approximate quantum mechanical treatment is sufficient to capture the relevant phenomenology.

Current Research Topics include:
* Formal developments of the Feynman Path centroid approach for systems obeying Bose-Einstein statistics
* Path Integral simulations of quantum fluids
* Simulations of doped helium nano-droplets
* Exact Quantum Dynamics of weakly bound clusters
* Molecular Dynamics simulation of Protein-ligand systems in solution and in the gas phase
* Dynamics of hydrogen bonded complexes and proton transfer
* Development of semi-classical quantum dynamics approaches

Research Interests

  • Quantum Dynamics of Confined Molecules
  • Quantum entanglement in atomic and molecular systems
  • High performance computing
  • Quantum nano-clusters
  • Theoretical chemical physics
  • Quantum dynamics
  • Nano-scale superfluidity
  • Quantum Science
  • Quantum Computing
  • Quantum Information Processing
  • Quantum Simulation
  • Quantum Communication


  • 1997 Ph.D., Theoretical Chemistry, Université de Montréal, Canada
  • 1993 M.Sc., Theoretical Chemistry, Université de Montréal, Canada
  • 1990 B.Sc., Chemistry, McGill University, Canada


  • 2016 Outstanding Performance Award
  • 2011 and 2016, Tier 1 Canada Research Chair in Quantum Molecular Dynamics
  • 2011 Professeur Invité, Université de Paris-Est
  • 2008 University Research Chair, University of Waterloo
  • 2007 Keith Laidler Award in Physical Chemistry, Canadian Society for Chemistry (For a distinguished contribution in the field of physical chemistry while working in Canada)
  • 2007 Selected to be featured as a Canadian Achiever in the Alberta Chemistry 20-30 textbook (Thomson-Nelson publishing, French language edition)
  • 2004 NSERC Accelerator Grant for Exceptional New Opportunity
  • 2004 Award for Teaching Excellence, Chemistry Student Association, University of Alberta
  • 2001 New opportunity Award, Canada Foundation for Innovation
  • 2000 Research Innovation Award, Research Corporation, USA


  • 2009-present, GWC2 Coordinating Committee
  • 2009-present, Graduate Advisory Committee
  • 2014-15 Co-chair of the NSERC Chemistry Evaluation Group 1504 (Discovery Grants)
  • 2013-14 Member of the NSERC Chemistry Evaluation Group 1504 (Discovery Grants)
  • 2009-14 President, Canadian Association of Theoretical Chemists

Affiliations and Volunteer Work

  • Cross appointed to the Department of Physics and Astronomy
  • Affiliate member, Institute for Quantum Computing
  • Affiliate member, Perimeter Institute


  • CHEM 350 - Chemical Kinetics
    • Taught in 2022
  • CHEM 740 - Selected Topics in Theoretical Chemistry
    • Taught in 2019
  • NE 334 - Statistical Thermodynamics
    • Taught in 2019, 2020, 2021, 2023
  • NE 452 - Special Topics in Nanoscale Simulations
    • Taught in 2021, 2024

* Only courses taught in the past 5 years are displayed.

Selected/Recent Publications

  • Zhang, Zhizhen, Pierre-Nicholas Roy, Hui Li, Maxim Avdeev, and Linda F. Nazar. "Coupled Cation–Anion Dynamics Enhances Cation Mobility in Room-Temperature Superionic Solid-State Electrolytes." Journal of the American Chemical Society 141, no. 49 (2019): 19360-19372.
  • Li, Hui, Xiao-Long Zhang, Tao Zeng, Robert J. Le Roy, and Pierre-Nicholas Roy. "Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture." Physical review letters 123, no. 9 (2019): 093001.
  • Ibrahim, Alexander, Lecheng Wang, Tom Halverson, Robert J. Le Roy, and Pierre-Nicholas Roy. "Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen." The Journal of Chemical Physics 151, no. 24 (2019): 244501.
  • N. Raymond, D. Iouchtchenko, P.-N. Roy, and M. Nooijen, “A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems”, J. Chem. Phys. 148, 194110 (2018).
  • D. Iouchtchenko and P.-N. Roy, “Ground states of linear rotor chains via the density matrix renormalization group”, J. Chem. Phys. 148, 134115 (2018).
  • M.Schmidt and P.-N. Roy, “Path integral Molecular dynamic simulation of flexible molecular systems in their ground state: application to the water dimer”, J. Chem. Phys. 148, 124116 (2018).
  • T Halverson, D. Iouchtchenko, and P.-N. Roy, “Quantifying entanglement of rotor chains using basis truncation: application to dipolar endofullerene peapods” J. Chem. Phys. 148, 074112 (2018).
  • K. P. Bishop and P.-N. Roy, “Free energy calculations with post quantization restraints: binding free energy of the water dimer over a broad range of temperatures”, J. Chem. Phys., 148, 102303 (2018).

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