## Theory and Computation

The field of theory and computation allows researchers to model and simulate phenomena that are otherwise difficult to study with existing techniques. These models and simulations are rooted in mathematics and computer science and allow researchers to gather large amounts of data through the use and development of algorithms. While these algorithms are written in a variety of different computer languages, each is aimed at answering a specific research question of interest.

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. 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 the faculty profiles or websites below.

- Kateri DuBay [1]
- Sergei Egorov [2]
- Rob Garrod [3]
- Eric Herbst [4]
- Kevin Lehmann [5]