Summary
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.
Recent work has been focussed on problems where electronic and nuclear dynamics can be asynchronous. An example is charge migration. Here laser excitation may excite many states and one can observe fast electron dynamics.
We have recently collected some of this work in a book (Theoretical Chemistry for Electronic Excited States) published by the RSC. (http://dx.doi.org/10.1039/9781788013642). Some additional background material can be found at http://www.rsc.org/campaigns/m/lc/lc17021/physical-chemistry/#robb
Publications
Journals
Deumal M, Ribas-Ariño J, Robb MA, 2024, Using ‘designer’ coherences to control electron transfer in a model bis(hydrazine) radical cation: can we still distinguish between direct and superexchange mechanisms?, Journal of Physics B: Atomic, Molecular and Optical Physics, Vol:57, ISSN:0953-4075
Danilov D, Jenkins AJ, Bearpark MJ, et al., 2023, Coherent mixing of singlet and triplet states in acrolein and ketene: a computational strategy for simulating the electron-nuclear dynamics of intersystem crossing., Journal of Physical Chemistry Letters, Vol:14, ISSN:1948-7185, Pages:6127-6134
Danilov D, Tran T, Bearpark MJJ, et al., 2022, How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation, Journal of Chemical Physics, Vol:156, ISSN:0021-9606
Barillot T, Alexander O, Cooper B, et al., 2021, Correlation-driven transient hole dynamics resolved in space and time in the isopropanol molecule, Physical Review X, Vol:11, ISSN:2160-3308, Pages:1-15