Theoretical and Computational Chemistry
Programs in computational and theoretical chemistry emphasize the development of new methods and applications to current problems: nonlinear optical properties, polymerization dynamics, molecular recognition, organic/metal interfaces, protein folding, bond-breaking reactions, and charge transport in conjugated electronic materials. These are highly complementary to a wide variety of experimental programs. Main computational facilities include a 154-processor Intel cluster, a 200-core Intel cluster, and a 768-core AMD Opteron cluster with 18 NVIDIA GPU cards.
Related Center
Center for Computational Molecular Science & Technology
Theoretical and Computational Chemistry Faculty
Angelo Bongiorno
Large-scale ab initio calculations: Chemistry of complex systems
Jean-Luc Brédas
Theoretical and computational investigations of electronic and optical
materials for electronics and photonics
Ken Brown
Molecular ion traps, quantum information, quantum simulations, ultracold
chemistry
Stephen Harvey
Ribosome structure and function, lipoproteins, viral assembly
Rigoberto Hernandez
Theoretical chemistry: polymerization dynamics, protein folding
C. David Sherrill
Electronic structure theory: non-covalent interactions