Computational Chemical and Materials Sciences

The Computational Chemical and Materials Sciences (CCMS) group develops and applies modern computational and mathematical capabilities for the understanding, prediction and control of chemical and physical processes ranging from the molecular to the nanoscale, to full-size engineering applications, using a multidisplinary approach that integrates chemistry, physics, materials science, mechanical engineering, and biology. Additionally, the CCMS group is the core of the Nanomaterials Theory Institute at the Center for Nanophase Materials Sciences, where work is focused toward using theory and multiscale simulations and modeling for providing interpretive and predictive frameworks for virtual design and understanding of novel nanoscale materials with specific and/or emergent properties.

Research Areas

Group Leader: Bobby Sumpter
Email: sumpterbg@ornl.gov
Phone: 865-574-4973
Fax:865-574-0680

 Secretary: Tammy Darland
 Email: darlandtsd@ornl.gov
 Phone: 865-574-1936
 Fax: 865-241-4811


Group Members