developing code and methods for chemical challenges
Developments in quantum chemistry and potential energy surface exploration; computational inorganic chemistry; mechanistic study and rational design of transition metal catalysts.
Developing and applying electronic structure theory, molecular dynamics and QM/MM methods to the modeling of charge transfer, optical spectroscopy, and photochemistry or molecules and materials in complex environments.
Developing and analyzing static and time-dependent density functional theory, particularly their thermal and ensemble versions; applying density functional and semiclassical methods to atoms and molecules; modeling complex alloys; studies of warm dense matter.
Developing and applying multi-scale modeling methods to understand the structure, dynamics and spectroscopy of complex condensed-phase molecular systems.
Computational and theoretical condensed-matter physics and chemistry; excited-state electronic-structure methods, amorphous materials, photovoltaics, thermoelectrics, scientific code development for high-performance computing.