Office: W296                             
Phone: (505)646-3473
Fax: (505)646-2649

Dr. Wang's research is theoretical and computational studies of chemical reaction dynamics in complex molecular systems. In particular, his research group is interested in elucidating charge and energy transfer processes in the condensed phase
environment, which usually display strong quantum mechanical character (and thus cannot be described by a pure classical MD simulation). Combining with the development of novel theoretical methods and computational techniques for describing quantum effects in large systems, current applications aim at several important chemical/biochemical processes: (1) ultrafast electron and energy transfers in photosynthetic light-harvesting systems, DNA molecules, and mixed-valence compounds in solution; (2) electronic resonance decay and hetrogeneous electron transfer in molecular aggregates or molecules absorbed on surfaces; and (3) electron localization/delocalization on surfaces and at interfaces. These studies will provide deeper understanding to reaction mechanisms of the corresponding processes occurring in nature, which can further help us control such natural processes and design analogous artificial processes.