Faculty (Theoretical)

Professor of Chemistry

The Krylov group develops theoretical methods and state-of-the-art computer codes for treating electronically excited and open-shell species. We apply these tools to study bioimaging, plasma, solar energy, quantum information science, and spectroscopy modeling, often in collaboration with experimentalists.

Viterbi Professorship in Engineering and Professor of Electrical and Computer Engineering, Chemistry, and Physics and Astronomy

We are interested in fundamental and applied questions in quantum information science. Our group explores topics including adiabatic quantum computation and quantum annealing, theory and control of open quantum systems, quantum error correction, quantum algorithms, and physical implementations of quantum computers.

Professor of Chemistry

Our group is focused on formulating rigorous theories and efficient computational strategies to understand the fundamental driving forces that dictate how nucleic acids fold and unfold, and the aberrant functions that result when they misfold.

Distinguished Professor of Chemistry – Fellow of the National Academy of Sciences – Nobel Laureate in Chemistry

We develop and use advance computer simulations to elucidate the functions of key biological molecules, with an overarching goal to help alleviate human suffering. Our methods help to elucidate how chemical reactions are catalyzed by enzyme and to progress in enzyme design. We also use our simulations to study the action of very large biological molecules, including molecular motors, ion channels and systems that control signal transduction in the cell. Additionally, we focus a significant effort on computer aided drug design and on fighting drug resistance.