个人简介

Pierre-Nicholas Roy carries out research in theoretical chemistry. His research involves the development of new computational methods to simulate the dynamics of complex molecular systems. His interests encompass various levels of theory from classical molecular dynamics to extreme quantum mechanical situations. Pierre-Nicholas holds the Canada Research Chair in Quantum Molecular Dynamics. 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 GWC2 Coordinating Committee, 2009-present Graduate Advisory Committee, 2009-present Co-chair of the NSERC Chemistry Evaluation Group 1504 (Discovery Grants), 2014-15 Member of the NSERC Chemistry Evaluation Group 1504 (Discovery Grants), 2013-14 President, Canadian Association of Theoretical Chemists, 2009-14 1997 Ph.D. Theoretical Chemistry, Université de Montréal, Montréal, QC 1993 M.Sc. Theoretical Chemistry, Université de Montréal, Montréal, QC 1990 B.Sc. Chemistry, McGill University, Montréal, QC

研究领域

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

Our research is aimed at the understanding of the dynamics of complex molecular systems. To this end, we are developing theoretical approaches and numerical algorithms for computer simulations. We are 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. We are 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

近期论文

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M. Schmidt, J. M. Fernández, N. Faruk, M. Nooijen, R. J. Le Roy, J. H. Morilla, G. Tejeda, S. Montero, and P.-N. Roy, “Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues” J. Phys. Chem. A, 119, 12551–12561 (2015). K. P. Bishop, Nabil F. Faruk, Steve C. Constable, Pierre-Nicholas Roy, “OpenMM Accelerated MMTK”, Comp. Phys. Comm. 19, 203–208 (2015). T. Zeng, H. Li, P.-N. Roy, “Perspective: quantum chemistry and path-integral Monte Carlo in of the study of microscopic superfluidity”, Int. J. Quantum Chem. 115, 535 (2015). X.-L.Zhang, H. Li, R. J. Le Roy and P.-N. Roy, "Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers”, Theo. Chem. Acc. 133, 1569 (2014). DOI:10.1007/s00214-014-1568-4 C. M. Herdman, S. Inglis, P.-N. Roy, R. G. Melko, and A. Del Maestro, “A path integral Monte Carlo method for Rényi entanglement entropies”, Phys. Rev. E 90, 013308 (2014). DOI: 10.1103/PhysRevE.90.013308