Massimo Olivucci, Ph.D.
Director, Laboratory for Computational Photochemistry and Photobiology
302 Physical Sciences Laboratory Building
Research Group Page
Joined the faculty in 2006
Ph.D., M.S., University of Bologna, Italy (1988)
We use conventional and novel computational tools to investigate the reactivity of organic and biological molecules in their electronically excited states. One major target of our work is the mapping of the photon-induced "force field" which sets an equilibrium molecular structure into motion in realistic molecular environments (e.g. in solution or in a protein cavity). This force field can be calculated and represented in terms of photochemical reaction paths: ie. paths that start on an excited state potential energy surface and end on the ground state energy surface. Photochemical reaction paths comprise mechanistic elements that are not involved in the description of thermal reactions. These correspond to real crossings of different potential energy surfaces. For photochemical reactions prompted by direct irradiation these crossings often correspond to conical intersections that are regarded as the photochemical analogues of transition states. Given the central role of photochemical reaction paths and conical intersections (as well as singlet/triplet surface crossings) in the investigation of the excited state reactivity of proteins (e.g. biological photoreceptors) or solvated molecules (e.g. dyes in solution), we also develop computational strategies based on a combination of ab-initio quantum chemical methods and molecular mechanics methods that allow to study the effects of light irradiation on complex molecular systems.