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

Deumal M, Robb MA, Novoa JJ, 2003, The mechanism of the magnetic interaction in the β phase of the <i>p</i>-(nitro)phenyl nitronyl nitroxide (KAXHAS).: A bottom-up study using only ab initio data, 8th International Conference on Molecule-Based Magnets (ICMM 2002), Publisher: PERGAMON-ELSEVIER SCIENCE LTD, Pages: 1935-1944, ISSN: 0277-5387

Conference paper

Klene M, Robb MA, Blancafort L, Frisch MJet al., 2003, A new efficient approach to the direct restricted active space self-consistent field method, JOURNAL OF CHEMICAL PHYSICS, Vol: 119, Pages: 713-728, ISSN: 0021-9606

Journal article

Migani A, Robb MA, Olivucci M, 2003, Relationship between photoisomerization path and intersection space in a retinal chromophore model., J Am Chem Soc, Vol: 125, Pages: 2804-2808, ISSN: 0002-7863

A low-lying segment of the intersection space (IS) between the excited-state and the ground-state energy surfaces of a retinal chromophore model has been mapped using ab initio CASSCF computations. Analysis of the structural relationship between the computed IS cross-section and the excited state Z --> E isomerization path shows that these are remarkably close both in energy and in structure. Indeed, the IS segment and the Z --> E path remain roughly parallel and merge only when the double bond reaches a 70 degree twisting. This finding supports the idea that, in certain chromophores, a more extended segment of IS, and not a single conical intersection, contributes to the decay to the ground state.

Journal article

Migani A, Robb MA, Olivucci M, 2003, Relationship between photoisomerization path and intersection space in a retinal chromophore model, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 125, Pages: 2804-2808, ISSN: 0002-7863

Journal article

Worth GA, Hunt P, Robb MA, 2003, Nonadiabatic Dynamics: A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket Calculations, The Journal of Physical Chemistry A, Vol: 107, Pages: 621-631-621-631

Journal article

Paterson MJ, Blancafort L, Wilsey S, Robb MAet al., 2002, Photoinduced electron transfer in squaraine dyes: Sensitization of large band gap semiconductors, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 106, Pages: 11431-11439, ISSN: 1089-5639

Journal article

García-Expósito E, Bearpark MJ, Ortuño RM, Robb MA, Branchadell Vet al., 2002, Theoretical study of the photochemical [2+2]-cycloadditions of cyclic and acyclic α,β-unsaturated carbonyl compounds to ethylene, JOURNAL OF ORGANIC CHEMISTRY, Vol: 67, Pages: 6070-6077, ISSN: 0022-3263

Journal article

Ismail N, Blancafort L, Olivucci M, Kohler B, Robb MAet al., 2002, Ultrafast decay of electronically excited singlet cytosine via π,π* to n<sub>o</sub>π* state switch, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 124, Pages: 6818-6819, ISSN: 0002-7863

Journal article

Blancafort L, González D, Olivucci M, Robb MAet al., 2002, Quenching of tryptophan <SUP>1</SUP>(π,π<SUP>☆</SUP>) fluorescence induced by intramolecular hydrogen abstraction via an aborted decarboxylation mechanism, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 124, Pages: 6398-6406, ISSN: 0002-7863

Journal article

Bearpark MJ, Blancafort L, Robb MA, 2002, The pseudo-Jahn-Teller effect: a CASSCF diagnostic, MOLECULAR PHYSICS, Vol: 100, Pages: 1735-1739, ISSN: 0026-8976

Journal article

Jolibois F, Bearpark MJ, Robb MA, 2002, Potential energy surfaces and dynamical behavior of two rigidly linked bichromophoric molecules studied by CASSCF computations and ab initio classical trajectory simulations, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 106, Pages: 4358-4367, ISSN: 1089-5639

Journal article

Deumal M, Bearpark MJ, Novoa JJ, Robb MAet al., 2002, Magnetic properties of organic molecular crystals via an algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS nitronyl nitroxide crystals, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 106, Pages: 1299-1315, ISSN: 1089-5639

Journal article

Worth GA, Robb MA, 2002, Applying direct molecular dynamics to non-adiabatic systems, Advances in Chemical Physics, Vol: 124, Pages: 355-432, ISSN: 0065-2385

Journal article

Paterson MJ, Hunt PA, Robb MA, Takahashi Oet al., 2002, Non-Adiabatic Direct Dynamics Study of Chromium Hexacarbonyl Photodissociation, The Journal of Physical Chemistry A, Vol: 106, Pages: 10494-10504-10494-10504

Journal article

Deumal M, Bearpark MJ, Novoa JJ, Robb Met al., 2002, Magnetic properties of organic molecular crystals via an algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS nitronyl nitroxide crystals, Journal of Physical Chemistry A, Vol: 106, Pages: 1299-1315, ISSN: 1089-5639

Journal article

Boggio-Pasqua M, Bearpark MJ, Hunt PA, Robb MAet al., 2002, Dihydroazulene/Vinylheptafulvene Photochromism: A Model for One-Way Photochemistry via a Conical Intersection, Journal of the American Chemical Society, Vol: 124, Pages: 1456-1470-1456-1470

Journal article

García-Expósito E, Bearpark MJ, Ortuño RM, Branchadell V, Robb MA, Wilsey Set al., 2001, The T<sub>1</sub> <SUP>3</SUP>(π-π*)/S<sub>0</sub> intersections and triplet lifetimes of cyclic α,β-enones, JOURNAL OF ORGANIC CHEMISTRY, Vol: 66, Pages: 8811-8814, ISSN: 0022-3263

Journal article

Garavelli M, Bernardi F, Olivucci M, Bearpark MJ, Klein S, Robb MAet al., 2001, Product distribution in the photolysis of s-cis butadiene: A dynamics simulation, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 105, Pages: 11496-11504, ISSN: 1089-5639

Journal article

Robb MA, Olivucci M, 2001, Photochemical processes: potential energy surface topology and rationalization using VB arguments, 18th IUPAC Symposium on Photochemistry, Publisher: ELSEVIER SCIENCE SA, Pages: 237-243, ISSN: 1010-6030

Conference paper

Robb MA, Blancafort L, Fernandez E, Hunt P, Olivucci Met al., 2001, Conical intersections in non-adiabatic chemistry: Applications to photochemical and electron transfer processes., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 221, Pages: U292-U292, ISSN: 0065-7727

Journal article

Blancafort L, Jolibois F, Olivucci M, Robb MAet al., 2001, Potential energy surface crossings and the mechanistic spectrum for intramolecular electron transfer in organic radical cations, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 123, Pages: 722-732, ISSN: 0002-7863

Journal article

Sinicropi A, Pogni R, Basosi R, Robb MA, Gramlich G, Nau WM, Olivucci Met al., 2001, Fluorescence quenching by sequential hydrogen, electron, and proton transfer in the proximity of a conical intersection, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol: 40, Pages: 4185-4189, ISSN: 1433-7851

Journal article

Castaño O, Frutos LM, Palmeiro R, Notario R, Andrés JL, Gomperts R, Blancafort L, Robb MAet al., 2000, The Valence Isomerization of Cyclooctatetraene to Semibullvalene We are most grateful to "Servicios Informáticos de la Universidad de Alcalá", to Silicon Graphics, Inc. (Boston, MA) for computer facilities, and to Professors José-Luis Abboud (Instituto de Química Física "Rocasolano", C.S.I.C) and Julio Álvarez-Builla (Departamento de Química Organica, Universidad de Alcalá) for their generous and continuous support of our work. O.C. acknowledges financial support by the University of Alcalá for a short stay in the King's College, London, and the D.G.E.S. (project number PM97-0074)., Angew Chem Int Ed Engl, Vol: 39, Pages: 2095-2097

Journal article

Castaño O, Frutos L-M, Palmeiro R, Notario R, Andrés J-L, Gomperts R, Blancafort L, Robb MAet al., 2000, The Valence Isomerization of Cyclooctatetraene to Semibullvalene, Angewandte Chemie International Edition, Vol: 39, Pages: 2095-2097, ISSN: 1433-7851

Journal article

Garavelli M, Smith BR, Bearpark MJ, Bernardi F, Olivucci M, Robb MAet al., 2000, Relaxation paths and dynamics of photoexcited polyene chains: Evidence for creation and annihilation of neutral soliton pairs, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 122, Pages: 5568-5581, ISSN: 0002-7863

Journal article

Bearpark MJ, Robb MA, 2000, Comment on "Fluorescence of antiaromatic systems:: An experimental and theoretical study of 1,3,5-tri-<i>tert</i>-butylpentalene", JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 104, Pages: 1075-1077, ISSN: 1089-5639

Journal article

Robb M, Morokuma K, Houk KN, 2000, Computational software, CHEMICAL & ENGINEERING NEWS, Vol: 78, Pages: 2-2, ISSN: 0009-2347

Journal article

Fernandez E, Blancafort L, Olivucci M, Robb MAet al., 2000, Intramolecular electron transfer: Independent (ground state) adiabatic (chemical) and nonadiabatic reaction pathways in bis(hydrazine) radical cations, Journal of the American Chemical Society, Vol: 122, Pages: 7528-7533

Journal article

Robb MA, Garavelli M, Olivucci M, Bernardi Fet al., 2000, A computational strategy for organic photochemistry, Rev.Comp.Chem., Vol: 15, Pages: 87-146

Journal article

Wilsey S, Gonzalez L, Robb MA, Houk KNet al., 2000, Ground- and excited-state surfaces for the [2+2]-photocycloaddition of alpha,beta-enones to alkenes, Journal of the American Chemical Society, Vol: 122, Pages: 5866-5876

Journal article

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