Theoretical and Computational Chemistry

Our department supports many different theoretical and computational activities. These range from development of theories and models for chemistry, biochemistry, materials and engineering to development of algorithms and methods that are efficient on many different types of computers to application of models to elucidate physical and chemical properties of many different types of chemical systems. Some of our groups are fully focused on theoretical and computational development and use, while other groups combine both computation and experiment. In either case, all of our groups are highly collaborative and enjoy solving important chemical challenges.

Professor Interests
Mark Gordon Everything that you always wanted to know about theoretical chemistry.. but were afraid to ask.
Tom Holme Studies focus on identifying important biochemical events in plants and devising computational models to study them. Efforts range from doing quantum chemistry on small molecule components of such systems to devising applications of appropriate hybrid (QM/MM) models that include more aspects of the molecular machinery of the plant cells.
William Jenks Interested in organic photochemistry, reactive intermediates, and sulfur chemistry. Photochemistry can be uniquely interesting from a mechanistic-organic or physical-organic perspective, because photochemical reactions allow study not only of starting materials and products, but quite often of the short-lived intermediates that we write to account for reactions. As a result, you can get a terrifically detailed picture of what is going on in a chemical reaction.
Gordon Miller The major goal of their research is to identify new inorganic materials that will show potentially interesting chemical and physical properties by coupling theoretical efforts with experimental approaches. During the past 12 years, they have concentrated on intermetallic compounds because not only are they well suited for combined theoretical/experimental investigations, but they still offer fundamental challenges towards fundamental understanding of the relationships among chemical composition, atomic structure, physical properties and chemical bonding.
Davit Potoyan Our group develops and applies theoretical concepts and computational tools for solving wide variety of problems in cellular and molecular biophysics. Central theme of our research is understanding how collective interactions in biomolecules are harnessed for system level regulation in cells. Specifically we are looking at genetic networks of higher organisms in order to uncover mechanisms by which cells carry out complex information processing and biological computations enabling survival and adaptation in dynamic and unpredictable environments. The problems we study often require a multi-scale computational approach where we employ some blend of hybrid stochastic simulations, brownian dynamics and molecular dynamics techniques for investigating biological networks and individual biomolecular components.
Xueyu Song Our research interest focuses on the application and development of theoretical and computational tools for the study of chemical reactions in chemical and biochemical systems. Currently, we are developing theories of electron transfer in solutions and inhomogeneous materials, solvent effects on chemical reactions in condensed phases, solvation dynamics in protein environments and theory of protein crystallization.
Theresa Windus Our group develops and uses methods (both theories and algorithms) to solve complex chemistry demands. Our chemistry research is broad, including photochemistry, catalysis, aerosol formation, solution phase reaction mechanisms, heavy element thermochemistry and dynamics, cellulose properties and degradation pathways, organic mechanisms, and non-adiabatic transitions in organic compounds. In addition, we develop highly parallel algorithms for the largest computers available.
Arthur Winter The Winter Lab is interested in the developing light-sensitive compounds that release toxic drugs at the site of a disease upon irradiation (a drug delivery strategy called photodynamic therapy). Additionally, we use laser flash photolysis to study reactive intermediates that have extremely short lifetimes in solution.