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
Jenkins AJ, Robb MA, 2019, The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths, Computational and Theoretical Chemistry, Vol:1152, ISSN:2210-271X, Pages:53-61
Spinlove KE, Richings GW, Robb MA, et al., 2018, Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide, Faraday Discussions, Vol:212, ISSN:1359-6640, Pages:191-215
Jenkins AJ, Spinlove KE, Vacher M, et al., 2018, The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations, Journal of Chemical Physics, Vol:149, ISSN:0021-9606
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
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