Advancement of theory and methodology for atomic scale simulations, with broad ranging applications for chemistry and physical chemistry, reaction rate theory, adsorption spectroscopy, and magnetism, to name a few.
Prof. Hannes Jonsson
Dr. Elvar Örn Jónsson
Development of explicit polarizable classical solvent models and methodology for hybrid simulations coupling classical and quantum mechanics for the simulation of solvated molecules and the solid / liquid interface.
Dr. Pavel Bessarab