Imperial College London

Professor Mike Robb, FRS

Faculty of Natural SciencesDepartment of Chemistry

Chair in Chemistry
 
 
 
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Contact

 

+44 (0)20 7594 5757mike.robb Website

 
 
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Location

 

301cMolecular Sciences Research HubWhite City Campus

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Summary

 

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

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 Discuss, 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

Books

Robb MA, 2018, Theoretical Chemistry for Electronic Excited States, Royal Society of Chemistry

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