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
- 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.
Recent publications include
- 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).
Please see Robert Le Roy's Google Scholar profile for a current list of his peer-reviewed articles.
Awards and Distinctions
- 2011 The title “University Professor” was awarded by the University of Waterloo
- 2010 Selected as ’Professor of the Year’ by the University of Waterloo Chemistry Club
- 1995 Fraser W. Birss Memorial Lecturer, Department of Chemistry, University of Alberta
- 1995 J. Heyrovský Honorary Medal for Merit in the Chemical Sciences awarded by the Academy of Sciences of the Czech Republic
- 1984 Rutherford Memorial Medal in Chemistry, from the Royal Society of Canada
- 1982 Professeur Invité, Université de Paris Sud, d'Orsay, Laboratoire Spectroscopie de Translation
- 1979-80 John Simon Guggenheim Foundation Fellowship
- 1976 Royal Society Nuffield Foundation Travel Bursary (for travel to Oxford) (Sept./Dec.)
- 1976 Science Research Council (U.K.) Senior Visiting Fellowship (Sept./Dec.)
- 1974-76 Alfred P. Sloan Foundation Fellowship
- 1971-72 National Research Council of Canada Postdoctoral Fellowship, Department of Physics, University of Toronto
Professional Associations and Service
- 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