Robert Le Roy carries out research in the area of theoretical chemical physics. His research interests lie in the investigation of intermolecular forces and molecular systems using quantum mechanics and computer modeling. He is renowned for his development of the near-dissociation theory with R.B. Bernstein, and for the derivation of the Le Roy Radius. Potential energy functions Spectroscopic data analysis Molecular cluster simulations Vibrational matrix shifts Long-range forces Program Advisor for Computational Science programs in the Faculty of Science, 2007–present 1971 Ph.D. Chemistry, University of Wisconsin, Madison, WI 1967 M.Sc. Chemistry, University of Toronto 1965 B.Sc. Mathematics and Chemistry, University of Toronto

Theoretical chemical physics The determination and implications of intermolecular forces and the spectroscopy and dynamics of small molecules and molecular clusters. The development and application of methods for simulating and analysing photodissociation spectra of small molecules, and the discrete spectra of diatomic molecules and of polyatomic Van der Waals molecules, in order to determine the underlying potential energy surfaces. Simulations and predictions of dynamical properties and their spectroscopic signatures for chromophore molecules in molecular clusters of matrix environments.

Theoretical chemical physics. The determination and implications of intermolecular forces and the spectroscopy and dynamics of small molecules and molecular clusters. The development and application of methods for simulating and analysing photodissociation spectra of small molecules, and the discrete spectra of diatomic molecules and of polyatomic Van der Waals molecules, in order to determine the underlying potential energy surfaces. Simulations and predictions of dynamical properties and their spectroscopic signatures for chromophore molecules in molecular clusters of matrix environments.

Y.-S. Cho and R.J. Le Roy, Full Empirical Potential Curves for the X 1∑+ and A 1∏ States of CH+ from a Direct-Potential-Fit Analysis. Journal of Chemical Physics 144, 024311 (2016) T. Rivlin, L. Lodi, S. N. Yurchenko, J. Tennyson and R.J. Le Roy, ExoMol molecular line lists X: The spectrum of sodium hydride. Mon. Not. R. Astron. Soc. 451, 5153-5157 (2015) S.-D. Walji, K.M. Sentjens and R.J. Le Roy, Dissociation Energies and Potential Energy Functions for the Ground X 1∑+ and ‘Avoided-Crossing' A 1∑+ States of NaH. Journal of Chemical Physics 142, 044305/1-11 (2015) X.-L. Zhang, Hui 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 trimmers. Theoretical Chemistry Accounts 133, 1568 (2014). N. Faruk, M. Schmidt, H. Li, R.J. Le Roy, and P.-N. Roy, First-Principles Prediction of the Raman Shifts in paraHydrogen Clusters. Journal of Chemical Physics 141, 014310 (2014).