Our work involves development of the metholodgy of quantum chemistry and computational studies of photochemical reactivity.
Method development work involves the development of electronic structure methods and ab intio molecular dynamics. We are a developer of the Gaussian program for electronic structure computations.
Applications to photochemical reactivity are focused on problems involving at least two potential surfaces, known as non-adiabatic chemistry, including photochemistry and electron transfer. This work has been directed at many important areas of experimental development. Examples include classical mechanistic organic photochemistry, photoinduced electron transfer, inorganic femtochemistry, energy transfer mechanisms in bichromophoric systems, photochemical stability, intramolecular quenching, photochromic systems, polymer photophysics, and biological femtochemistry. SOme of this work has prompted industrial sponsorship in the area of photostability problems. Our most recent study involves biological chromophores.
et al., 2017, Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules, Chemical Physics, Vol:482, ISSN:0301-0104, Pages:52-63
et al., 2017, Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence, Physical Review Letters, Vol:118, ISSN:0031-9007
et al., 2016, Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations, Journal of Chemical Physics, Vol:144, ISSN:0021-9606
et al., 2016, Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations (vol 144, 104110, 2016), Journal of Chemical Physics, Vol:144, ISSN:0021-9606
et al., 2016, Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence, Journal of Chemical Physics, Vol:145, ISSN:0021-9606