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
Polyak I, Bearpark MJ, Robb MA, 2018, Application of the unitary group approach to evaluate spin density for configuration interaction calculations in a basis of S-2 eigenfunctions, International Journal of Quantum Chemistry, Vol:118, ISSN:0020-7608
Polyak I, Jenkins AJ, Vacher M, et al., 2018, Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine, Molecular Physics, ISSN:0026-8976, Pages:1-16
Jornet-Somoza J, Deumal M, Borge J, et al., 2018, A Definition of the Magnetic Transition Temperature Using Valence Bond Theory, Journal of Physical Chemistry A, Vol:122, ISSN:1089-5639, Pages:2168-2177
Vacher M, Bearpark MJ, Robb MA, 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
Books
Robb MA, 2018, Theoretical Chemistry for Electronic Excited States, Royal Society of Chemistry