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Research Professor
Director, Laboratory for Computational Photochemistry
Office: 302 Physical Sciences Laboratory Building
Phone: (419) 372-7606
Email: molivuc@bgsu.edu
Personal site: Visit Biographical Facts
Joined the faculty in 2006
Ph.D., M.S., University of Bologna, Italy (1988)
Research Interests
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.
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