Primary Recipient

DUKE UNIVERSITY

Amount

$580,000.00

Award Date

6/16/2009

Administering Agency

National Science Foundation

CDFA Number

47.082

CDFA Program Title

Trans-NSF Recovery Act Reasearch Support

Description

Electronic structure calculations provide fundamental information of molecular structure and interaction, and the potential energy surfaces necessary for studying complex dynamical processes. Density functional theory (DFT) is the method of choice for lar