PNNL

Abstract

Presented herein, is our recent progress towards a molecular picture of reactions in complex fluids and there interfaces. In particular, we highlight the important statistical mechanical methodology as well as the electronic structure methods and algorithms that are used to tackle important unresolved questions in the chemical sciences. Moreover, we demonstrate that though the simulation protocol outlined, in conjunction with current and next generation computer hardware, that the elucidation of complex chemical problems in the condensed phase are within reach. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.