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Theoretical & Computational Chemistry


Over the past decade, computational and theoretical chemistry has undergone a revolution triggered by the advent of inexpensive, high-speed desktop computers that can be linked together into powerful parallel clusters. At the same time, computational chemists have also made substantial advances in algorithms and numerical methods that can harness the power of these clusters to simulate molecular behavior and chemical processes. Faculty in theoretical and computational chemistry at UT take full advantage of these advances in hardware and software in their research. In many cases, our faculty members are helping to develop new algorithms and codes that will allow computational chemists to tackle even larger and more complex problems. Some members of our theoretical chemistry faculty also continue to work on the formal theories that lie at the root of modern computational chemistry methods.

The major themes in theoretical and computational chemistry at UT focus on ab initio quantum chemical calculations, studies of chemical reaction dynamics, investigations of highly quantum cryogenic fluids and solids, simulations of polymer structure and dynamics, and studies of molecules adsorbed on surfaces. Recent research projects pursued by our theoretical and computational faculty and students touch on a diverse set of topics, such as the chemical processes occurring in Earth’s atmosphere and the atmospheres of other planetary bodies, the structure of glassy condensed phases, the dynamics of molecules embedded in superfluid helium droplets or in cryogenic matrices, the dynamics of polymer chains near solid surfaces or near polymer-polymer interfaces, and the electronic structure and rovibrational dynamics of adsorbates on surfaces. Our students enjoy access both to a network of Linux machines within the department and to high-end parallel computers jointly operated by the University and nearby Oak Ridge National Laboratory.

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