Imperial College London
Alternate

Professor Mike Robb, FRS

Faculty of Natural Sciences, Department 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

 

Publications

Publication Type
Year
to

392 results found

Vacher M, Meisner J, Mendive-Tapia D, Bearpark MJ, Robb MAet al., 2015, Electronic Control of Initial Nuclear Dynamics Adjacent to a Conical Intersection, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 119, Pages: 5165-5172, ISSN: 1089-5639

Journal article

Li Q, Mennucci B, Robb MA, Blancafort L, Curutchet Cet al., 2015, Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 11, Pages: 1674-1682, ISSN: 1549-9618

Journal article

Vacher M, Mendive-Tapia D, Bearpark MJ, Robb MAet al., 2015, Electron dynamics upon ionization: Control of the timescale through chemical substitution and effect of nuclear motion, Journal of Chemical Physics, Vol: 142, ISSN: 1089-7690

Journal article

Boggio-Pasqua M, Bearpark MJ, Rob MA, 2015, The Role of Extended Conical Intersection Seams in Photochromic Systems, International Conference of Computational Methods in Sciences and Engineering (ICCMSE), Publisher: AMER INST PHYSICS, Pages: 453-456, ISSN: 0094-243X

Conference paper

Robb MA, Robb MA, Robb MA, 2014, In This Molecule There Must Be a Conical Intersection, Advances in Physical Organic Chemistry, Vol: 48, Pages: 190-239

Journal article

Mendive-Tapia D, Perrier A, Bearpark MJ, Robb MA, Lasorne B, Jacquemin Det al., 2014, New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 16, Pages: 18463-18471, ISSN: 1463-9076

Journal article

Perveaux A, Lauvergnat D, Lasorne B, Gatti F, Robb MA, Halasz GJ, Vibok Aet al., 2014, Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, Vol: 47, ISSN: 0953-4075

Journal article

Vacher M, Mendive-Tapia D, Bearpark MJ, Robb MAet al., 2014, The second-order Ehrenfest method A practical CASSCF approach to coupled electron-nuclear dynamics, THEORETICAL CHEMISTRY ACCOUNTS, Vol: 133, ISSN: 1432-881X

Journal article

Vacher M, Bearpark MJ, Robb MA, 2014, Communication: Oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH<sub>3</sub> radical cations, JOURNAL OF CHEMICAL PHYSICS, Vol: 140, ISSN: 0021-9606

Journal article

Lasorne B, Jornet-Somoza J, Meyer H-D, Lauvergnat D, Robb MA, Gatti Fet al., 2014, Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Vol: 119, Pages: 52-58, ISSN: 1386-1425

Journal article

Lasorne B, Worth GA, Robb MA, 2014, Non-adiabatic Photochemistry: Ultrafast Electronic State Transitions and Nuclear Wavepacket Coherence, MOLECULAR QUANTUM DYNAMICS: FROM THEORY TO APPLICATIONS, Editors: Gatti, Publisher: SPRINGER-VERLAG BERLIN, Pages: 181-211, ISBN: 978-3-642-45289-5

Book chapter

Halasz GJ, Perveaux A, Lasorne B, Robb MA, Gatti F, Vibok Aet al., 2013, Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule, PHYSICAL REVIEW A, Vol: 88, ISSN: 1050-2947

Journal article

Mendive-Tapia D, Vacher M, Bearpark MJ, Robb MAet al., 2013, Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606

Journal article

Ruiz-Barragan S, Robb MA, Blancafort L, 2013, Conical Intersection Optimization Based on a Double Newton-Raphson Algorithm Using Composed Steps, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 9, Pages: 1433-1442, ISSN: 1549-9618

Journal article

Halasz GJ, Perveaux A, Lasorne B, Robb MA, Gatti F, Vibok Aet al., 2013, Attosecond electronic and nuclear quantum photodynamics of the ozone molecule, 9th International Conference on Processes in Isotopes and Molecules (PIM), Publisher: AMER INST PHYSICS, Pages: 19-23, ISSN: 0094-243X

Conference paper

Blancafort L, Robb MA, 2012, A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 8, Pages: 4922-4930, ISSN: 1549-9618

Journal article

Mendive-Tapia D, Lasorne B, Worth GA, Robb MA, Bearpark MJet al., 2012, Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions, Journal of Chemical Physics, Vol: 137

Journal article

Serrano-Pérez JJ, de Vleeschouwer F, de Proft F, Mendive-Tapia D, Bearpark MJ, Robb MAet al., 2012, How the Conical Intersection Seam Controls Chemical Selectivity in the Photocycloaddition of Ethylene and Benzene, Journal of Organic Chemistry

Journal article

Halasz GJ, Perveaux A, Lasorne B, Robb MA, Gatti F, Vibok Aet al., 2012, Simulation of laser-induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale, PHYSICAL REVIEW A, Vol: 86, ISSN: 1050-2947

Journal article

Jornet-Somoza J, Lasorne B, Robb MA, Meyer H-D, Lauvergnat D, Gatti Fet al., 2012, A generalised 17-state vibronic-coupling Hamiltonian model for ethylene, JOURNAL OF CHEMICAL PHYSICS, Vol: 137, ISSN: 0021-9606

Journal article

Robb MA, 2012, Characterisation of the extended conical intersection seam, 244th National Fall Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Robb MA, Lasorne B, Mendive-Tapia D, Bearpark MJ, Allan CSM, Worth Get al., 2012, Non-adiabatic chemistry at the conical intersection seam studied with "on the fly" quantum dynamics, 244th National Fall Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Serrano-Pérez JJ, Bearpark MJ, Robb MA, 2012, The extended S1/S0 conical intersection seam for the photochemical 2 + 2 cycloaddition of two ethylene molecules, Molecular Physics, Vol: 110, Pages: 2493-2501

Journal article

Boggio-Pasqua M, Burmeister CF, Robb MA, Groenhof Get al., 2012, Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 14, Pages: 7912-7928, ISSN: 1463-9076

Journal article

Izmaylov AF, Mendive-Tapia D, Bearpark MJ, Robb MA, Tully JC, Frisch MJet al., 2011, Nonequilibrium Fermi golden rule for electronic transitions through conical intersections, JOURNAL OF CHEMICAL PHYSICS, Vol: 135, ISSN: 0021-9606

Journal article

Izmaylov AF, Mendive-Tapia D, Bearpark MJ, Robb MA, Tully JC, Frisch MJet al., 2011, Nonequilibrium Fermi golden rule for electronic transitions through conical intersections, Journal of Chemical Physics, Vol: 135

We consider photoinduced electronic transitions through conical intersections in large molecules. Starting from the linear vibronic model Hamiltonian and treating linear diabatic couplings within the second order cumulant expansion, we have developed a simple analytical expression for the time evolution of electronic populations at finite temperature. The derived expression can be seen as a nonequilibrium generalization of the Fermi golden rule due to a nonequilibrium character of the initial photoinduced nuclear distribution. All parameters in our model are obtained from electronic structure calculations followed by a diabatization procedure. The results of our model are found to agree well with those of quantum dynamics for a test set of systems: fulvene molecule, 2,6-bis(methylene) adamantyl cation, and its dimethyl derivative.

Journal article

Lasorne B, Robb MA, Meyer H-D, Gatti Fet al., 2011, Electronic states of ethylene and large-amplitude deformations: A dynamical symmetry group investigation, 242nd National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Lasorne B, Robb MA, Meyer H-D, Gatti Fet al., 2011, The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation (vol 377, pg 30, 2010), CHEMICAL PHYSICS, Vol: 382, Pages: 132-132, ISSN: 0301-0104

Journal article

Lasorne B, worth G, robb M, 2011, Excited-state dynamic, Wiley Interdisciplinary Reviews – Computational Molecular Science, Vol: 1, Pages: 460-475

Journal article

Robb MA, 2011, Conical Intersections in Organic Photochemistry, Conical Intersections, Theory, Computation and Experiment, Editors: Domke, Yarony, Koppel, Publisher: World Scientific Publishing, Pages: 3-50, ISBN: 978-981-4313-44-5

Book chapter

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