Theory and Computation

Theoretical and computational work at UVa makes use of advanced analytical and numerical tools to investigate phenomena of interest in fields ranging from biology to materials science to astrochemistry. The DuBay Group studies self-organization of nanomaterials in complex environments using numerical approaches including atomistic molecular dynamics simulations and coarse-grained modeling.  The Egorov Group investigates the behaviors of supercritical fluids using classical statistical mechanics, while also working to apply quantum and semi-classical approaches to investigate chemical systems in which many body effects play an important role. The Garrod Group studies the formation of simple and complex organic molecules on the surface of and within astrophysical dust grains and ices. A novel Kinetic Monte Carlo approach is used to simulate surface chemistry taking place on dust grains over interstellar timescales. The Herbst Group is interested in the chemical processes by which molecules in interstellar clouds grow. Numerical approaches are used to simulate these chemical processes in order to predict the actual concentrations of such molecules. The Mura Lab uses computation and experimentation to study the structure and function of RNA- and DNA-based protein assemblies; specifically, bioinformatic approaches are used on evolutionary timescales, and molecular simulations are used to explore detailed mechanistic questions.  Finally, theoretical and computational tools are playing an increasingly significant role in the investigations of many experimental groups in the department, both through collaborations with resident theorists and through group-specific projects that include a significant computational component.  For more information on current research underway in the various labs visit their faculty profiles or websites below.