Professor Emeritus, Chemistry and Physics
PhD University of Uppsala, Sweden (1965)
Quantum Theory Project (Chemical Physics)
Our research deals with theoretical and computational aspects of molecular and materials sciences, with emphasis on the unified treatment of physical and chemical kinetics using quantum molecular dynamics. It includes collision-induced and photoinduced phenomena in the gas phase, clusters, and at solid surfaces. Our aim is to provide a fundamental approach to molecular dynamics, where electronic and nuclear motions are consistently coupled to account for quantal effects. We use quantum and statistical mechanics, mathematical, and computational methods, to describe time-dependent phenomena (such as femtosecond dynamics and spectra) in both simple and complex molecular systems.
We have developed new treatments in time-dependent many-electron theory, few-body and many-body theory of molecular collisions, and density matrix theory of relaxation, dissipation and fluctuations in extended molecular systems, and have also developed related computational methods.
Applications have deal with energy transfer, electron transfer and reactions in the gas phase and at solid surfaces, spectra and dynamics in atomic clusters, photodissociation of polyatomic molecules, photodesorption of molecules from solid surfaces, and light emission in collisions of ions with atoms and solid surfaces. A subject of recent interest is optical properties of solid surfaces relating to capture and conversion of light and relevant to the development of solar cells and photoelectrodes.