Regents Professor Donald Truhlar

CSENG Chemistry
College of Science & Engineering
Twin Cities
Project Title: 
Computational Chemical Dynamics and Quantum Chemistry

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
  • Batteries

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.

Project Investigators

Jie Bao
Junwei Bao
Lyuben Borislavov
Indrani Choudhuri
Professor Chris Cramer
Sijia Dong
Luke Fiedler
Lu Gao
Professor Xiao He
Siriluk Kanchanakungwankul
Shuhang Li
Wei-Guang Liu
Bo Long
Erica Mitchell
Jiaxin Ning
Teaching Assistant Kelsey Parker
Yuliya Paukku
Antonio Ramos
Yinan Shu
Regents Professor Donald Truhlar
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