Computational and Theoretical Chemistry

Research in Computational and Theoretical Chemistry emphasizes integration and development of new and existing theoretical and computational approaches for the accurate and efficient description of processes relevant to the BES mission. Supported efforts are tightly integrated with the research and goals of the Condensed-Phase and Interfacial Molecular Sciences and Gas Phase Chemical Physics programs-which together comprise the Chemical Physics Research portfolio-and many have wider crosscutting relevance, advancing goals of other BES chemistry, biochemistry and geochemistry programs. Common to all of these areas is the need for new approaches that go beyond standard representations to address excited-state dynamics, the inclusion of spin-dependent effects, the ability to model extremely anharmonic processes, and the ability to account for all types of energy exchange between various degrees of freedom. Also of interest are methods that will advance modeling of weakly-bound systems and systems interacting with both polar and nonpolar solvents and/or environments. A unique component of this program is its support for extremely complex research that requires simultaneous development of theories and massively parallel computational implementation. 

FY 2012 Expression of Interest Research Leading to Predictive Theory and Modeling for Materials and Chemical Sciences; mandatory pre-applications are due by March 1, 2012; encouraged projects are eligible to submit full proposals by May 10, 2012

FY 2012 New Funding Opportunity SciDAC Partnerships in Computational Materials and Chemical Sciences. Mandatory Pre-Applications due December 9, 2011.

CLOSED FY 2011 New Funding Opportunity for Computational Materials and Chemical Sciences Network (CMCSN) Program. (Mandatory preliminary three-page proposals must be submitted electronically by October 1, 2010.)


To obtain more information about this research area, please see our Core Research Area descriptions, Chemical Physics Research. To better understand how this research area fits within the Department of Energy's Office of Science, please refer to the Basic Energy Science's organization chart and budget request.

For more information about this research area, please contact Dr. Jeffrey Krause.