91社区

Abstract:

The ability of computer modeling to provide detailed information about microscopic mechanisms of practically important chemical transformations in complex systems has made it an important tool for rational design of processes, materials, and molecules. In this presentation, I will describe how new local electronic structure methods developed in our group can be exploited to perform faster dynamical simulations on unprecedented length scale and to obtain deeper physical insight into the fundamental nature of chemical bonding. I will also present applications of DFT to reveal mechanisms of poorly understood processes in solid materials, solutions and on surfaces, such as carbon dioxide chemisorption in a green MOF, surface-confined assembly of 蟺-conjugated systems, and photochemical C鈥擟 bond forming reactions.