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

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

Onivucci M, Tran T, Worth G, et al., 2021, Unlocking the double bond in protonated Schiff bases by coherent superposition of S1 and S2, Journal of Physical Chemistry Letters, Vol:12, ISSN:1948-7185, Pages:5639-5643

Tran T, Worth G, Robb M, 2021, Control of nuclear dynamics in the benzene cation by electronic wavepacket composition, Communications Chemistry, Vol:4, ISSN:2399-3669

Tran T, Jenkins A, Worth GA, et al., 2020, The Quantum-Ehrenfest method with the inclusion of an IR pulse: Application to electron dynamics of the allene radical cation, Journal of Chemical Physics, Vol:153, ISSN:0021-9606

Tran T, Segarra-Martí J, Bearpark M, et al., 2019, Molecular vertical excitation energies studied with first-order RASSCF (RAS[1,1]): balancing covalent and ionic excited states, Journal of Physical Chemistry A, Vol:123, ISSN:1089-5639, Pages:5223-5230

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