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Dr. Sotiris Xantheas is known in the chemical physics scientific community for his research in intermolecular interactions in the gas and the condensed phase and the use of classical potentials and ab-initio electronic structure calculations to elucidate their structural and spectral features. His research has ranged from the computation of potential energy surfaces for various chemical reactions using correlated wavefunctions to the elucidation of reaction paths governing carbene ring opening processes and the location and characterization of intersections of potential energy surfaces of the same symmetry in polyatomic systems. He has pioneered using the results of high-level electronic structure calculations to parametrize ab-initio based interaction potentials for water and used those potentials to simulate the macroscopic properties of liquid water and ice.
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