Exploring Potential Energy Surfaces for Strong Field Chemistry, Unimolecular Dissociations and Bio-organic Chemistry

Wayne State University, Detroit MI

Investigators

Abstract

H. Bernhard Schlegel of Wayne State University is supported by an award from the Theoretical and Computational Chemistry program in the Chemistry Division to explore potential energy surfaces for a number of projects, including strong-field chemistry, unimolecular dissociations, and bio-organic chemistry. New computational methods will be developed in areas such as reaction path optimization, automated potential energy surface searching and ab-initio molecular dynamics. Schlegel will continue to pursue advances in time-dependent SCF studies (TDSCF) by incorporating DFT methods and a CIS based approach, developing further technical improvements as well as applications. Ab-initio molecular dynamics (AIMD) investigations will be improved by using bond-additivity corrections, and Schlegel will explore if AIMD can be performed in the presence of a laser field. Improved methods for finding transition states will also be developed, and the use of bond-additivity corrections to improve the accuracy of molecular dynamics simulations will be examined. This research is wide ranging and affects a variety of scientific disciplines, from physics and materials science to biology. As part of these studies Schlegel will collaborate with various experimental groups, which helps ensure that this work has a broad impact on a wide variety of topics. He has a successful record of training students, not only from his own research group, but also from the groups of his collaborators, to become creative independent scientists. Schlegel freely disseminates the computer codes that he generates for the use of the general research community, including both computational and experimental scientists.