Open-shell species: A challenge to electronic structure theory
Our research is focused on theoretical modeling of open-shell species. Since chemical transformations involve bond-breaking, radicals and diradicals are often encountered as reaction intermediates or transition states. Therefore, they play a central role in mechanistic understanding of processes important in the environment, synthetic chemistry, material science, biochemistry, etc. Since these open-shell species are often very reactive and short-lived, their experimental observations are difficult. That is why electronic structure theory is a valuable tool for studying their properties.
We develop new theoretical tools that enable accurate and efficient description of properties of open-shell species, such as their energies, spectroscopy, and reactivity. This involves development of new ab initio methods within equation-of-motion coupled-cluster formalism, as well as creating interfaces between electronic structure theory and spectroscopy modeling for more direct comparison with experimental measurements.
To study molecules in realistic environments (e.g., chromophores
in solutions or in proteins) we employ Effective Fragment Potential
method and hybrid QM/MM approach.
By using new methodology and in collaboration with excellent experimental groups at USC and around the world, we study a variety of fascinating systems ranging from the species relative to atmospheric chemistry and combustion to such biologically important systems as green fluorescent protein chromophores and building blocks of DNA. A common theme in these studies is characterization of bonding in open-shell compounds and understanding the fundamental rules that governs their electronic structure and their interaction with light.
Selected publications Latest 10 publications 212. 204.
Latest 10 publications