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Prof. Hrant Hratchian

Developments in quantum chemistry and potential energy surface exploration; computational inorganic chemistry; mechanistic study and rational design of transition metal catalysts.

Prof. Christine Isborn

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.

Prof. Aurora Pribram-Jones

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.

Prof. Liang Shi

Developing and applying multi-scale modeling methods to understand the structure, dynamics and spectroscopy of complex condensed-phase molecular systems.

Prof. David Strubbe

Computational and theoretical condensed-matter physics and chemistry; excited-state electronic-structure methods, amorphous materials, photovoltaics, thermoelectrics, scientific code development for high-performance computing.