College of Science & Engineering
The Truhlar group conducts research in the following areas:
- Quantitative simulation of electronic excitation, electronically nonadiabatic processes, and photochemical reactions
- Development and application of new density functional methods
- Porous materials and catalysis
- Kinetics for combustion and atmospheric chemistry
- Semiempirical molecular orbital theory
This research utilizes quantum mechanical, quantum statistical, semiclassical, and classical mechanical methods. The researchers use both serial and parallel computer codes designed to take advantage of the available computer architectures at MSI and elsewhere. While the codes that they use for dynamics have been developed in the Truhlar group, they also utilize commercially available electronic structure and molecular modeling packages, often appropriately modified for their work. At the same time, they are developing their own integrated software tool suite plus stand-alone software packages.
This group's research was featured on the MSI website in January 2015: Using Computational Chemistry to Study Dusty Plasmas.