Professor Mike Robb, FRS

Gómez I, Reguero M, Robb MA, 2006, Efficient photochemical merocyanine-to-spiropyran ring closure mechanism through an extended conical intersection seam.: A model CASSCF/CASPT2 study, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 110, Pages: 3986-3991, ISSN: 1089-5639

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• Citations: 45

Deumal M, Mota F, Mota F, Bearpark MJ, Robb MA, Novoa JJet al., 2006, Bulk ferromagnetism in nitronyl nitroxide crystals: a first principles bottom-up comparative study of four bulk nitronyl nitroxide ferromagnets (KAXHAS, YOMYII, LICMIT and YUJNEW), Molecular Physics, Vol: 104, Pages: 857-873, ISSN: 0026-8976

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Deumal M, Giorgi G, Robb MA, Turnbull MM, Landee CP, Novoa JJet al., 2005, The mechanism of magnetic interaction in spin-ladder molecular magnets: A first-principles, bottom-up, theoretical study of the magnetism in the two-legged spin-ladder bis(2-amino-5-nitropyridinium) tetrabromocuprate monohydrate, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Pages: 4697-4706, ISSN: 1434-1948

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• Citations: 38

Deumal M, Robb MA, Novoa JJ, 2005, Quantitative analysis of the magnetism of the meta-(methoxy)phenyl nitronyl nitroxide crystal: A bottom-up analysis of a crystal presenting competing ferro and antiferromagnetic interactions, Polyhedron, Vol: 24, Pages: 2368-2376, ISSN: 0277-5387

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Boggio-Pasqua M, Robb MA, Bearpark MJ, 2005, Photostability via a sloped conical intersection: A CASSCF and RASSCF study of pyracylene, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 109, Pages: 8849-8856, ISSN: 1089-5639

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• Citations: 20

Paterson MJ, Robb MA, Blancafort L, DeBellis ADet al., 2005, Mechanism of an exceptional class of photostabilizers:: A seam of conical intersection parallel to excited state intramolecular proton transfer (ESIPT) in <i>o</i>-hydroxyphenyl-(1,3,5)-triazine, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 109, Pages: 7527-7537, ISSN: 1089-5639

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• Citations: 113

Weingart O, Buss V, Robb MA, 2005, Excited state molecular dynamics of retinal model chromophores (vol 78, pg 17, 2005), PHASE TRANSITIONS, Vol: 78, Pages: 537-537, ISSN: 0141-1594

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Blancafort L, Cohen B, Hare PM, Kohler B, Robb MAet al., 2005, Singlet excited-state dynamics of 5-fluorocytosine and cytosine: An experimental and computational study, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 109, Pages: 4431-4436, ISSN: 1089-5639

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• Citations: 96

Gómez I, Reguero M, Boggio-Pasqua M, Robb MAet al., 2005, Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 127, Pages: 7119-7129, ISSN: 0002-7863

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• Citations: 127

Merchán M, Serrano-Andrés L, Robb MA, Blancafort Let al., 2005, Triplet-state formation along the ultrafast decay of excited singlet cytosine, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 127, Pages: 1820-1825, ISSN: 0002-7863

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• Citations: 160

Weingart O, Buss V, Robb MA, 2005, Excited state molecular dynamics of retinal model chromophores, International Symposium on Structure and Dynamics of Heterogeneous Systems, Publisher: TAYLOR & FRANCIS LTD, Pages: 17-24, ISSN: 0141-1594

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• Citations: 20

Worth GA, Robb MA, Bearpark MJ, 2005, Semiclassical nonadiabatic trajectory computations in photochemistry: is the reaction path enough to understand a photochemical reaction mechanism?, Computational photochemistry, Editors: Olivucci, Olivucci, Publisher: Elsevier, Pages: 171-190, ISBN: 9780444521101

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Blancafort L, Hunt P, Robb MA, 2005, Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: A Case Study of Diabatic Trapping, Journal of the American Chemical Society, Vol: 127, Pages: 3391-3399-3391-3399

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Blancafort L, Ogliaro F, Olivucci M, Robb MA, Bearpark MJ, Sinicropi Aet al., 2005, Computational investigation of photochemical reaction mechanisms, Computational methods in photochemistry, Editors: Kutateladze, Kutateladze, New York, Publisher: Marcel Dekker/CRC, Pages: 31-110, ISBN: 9780824753450

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Paterson MJ, Bearpark MJ, Robb MA, Blancafort L, Worth GAet al., 2005, Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space', PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 7, Pages: 2100-2115, ISSN: 1463-9076

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• Citations: 66

Hunt PA, Robb MA, 2005, Systematic Control of Photochemistry: The Dynamics of Photoisomerization of a Model Cyanine Dye, Journal of the American Chemical Society, Vol: 127, Pages: 5720-5726-5720-5726

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Paterson MJ, Bearpark MJ, Robb MA, Blancafort Let al., 2004, The curvature of the conical intersection seam: An approximate second-order analysis, JOURNAL OF CHEMICAL PHYSICS, Vol: 121, Pages: 11562-11571, ISSN: 0021-9606

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• Citations: 53

Blancafort L, Robb MA, 2004, Key role of a threefold state crossing in the ultrafast decay of electronically excited cytosine, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 108, Pages: 10609-10614, ISSN: 1089-5639

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• Citations: 116

Deumal M, Ribas-Ariño J, Robb MA, Ribas J, Novoa JJet al., 2004, A first-principles analysis of the magnetism of Cu<SUP>II</SUP> polynuclear coordination complexes:: the case of [Cu₄(bpy)₄(aspartate)₂(H₂O)₃](ClO₄)₄•2.5H₂O, MOLECULES, Vol: 9, Pages: 757-770, ISSN: 1420-3049

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• Citations: 12

Boggio-Pasqua M, Bearpark MJ, Klene M, Robb MAet al., 2004, A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene, JOURNAL OF CHEMICAL PHYSICS, Vol: 120, Pages: 7849-7860, ISSN: 0021-9606

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• Citations: 71

Groenhof G, Bouxin-Cademartory M, Hess B, De Visser SP, Berendsen HJC, Olivucci M, Mark AE, Robb MAet al., 2004, Photoactivation of the photoactive yellow protein: Why photon absorption triggers a trans-to-cis lsomerization of the chromophore in the protein, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 126, Pages: 4228-4233, ISSN: 0002-7863

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• Citations: 248

Paterson MJ, Robb MA, Blancafort L, DeBellis ADet al., 2004, Theoretical study of benzotriazole UV photostability: Ultrafast deactivation through coupled proton and electron transfer triggered by a charge-transfer state, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 126, Pages: 2912-2922, ISSN: 0002-7863

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• Citations: 126

Weingart O, Migani A, Olivucci M, Robb MA, Buss V, Hunt Pet al., 2004, Probing the Photochemical Funnel of a Retinal Chromophore Model via Zero-Point Energy Sampling Semiclassical Dynamics, The Journal of Physical Chemistry A, Vol: 108, Pages: 4685-4693-4685-4693

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Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JAet al., 2004, Gaussian 03, Wallingford, CT, Publisher: Gaussian, Inc.

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Deumal M, Bearpark MJ, Robb MA, Pontillon Y, Novoa JJet al., 2004, The mechanism of magnetic interactions in the bulk ferromagnet para-(methylthio)phenyl nitronyl nitroxide (YUJNEW): a first principles, bottom-up, theoretical study, Chemistry - A European Journal, Vol: 10, Pages: 6422-6432, ISSN: 0947-6539

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Worth GA, Robb MA, Burghardt I, 2004, A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets, FARADAY DISCUSSIONS, Vol: 127, Pages: 307-323, ISSN: 1359-6640

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• Citations: 190

Boggio-Pasqua M, Ravaglia M, Bearpark MJ, Garavelli M, Robb MAet al., 2003, Can diarylethene photochromism be explained by a reaction path alone? A CASSCF study with model MMVB dynamics, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 107, Pages: 11139-11152, ISSN: 1089-5639

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• Citations: 157

Blancafort L, Celani P, Bearpark MJ, Robb MAet al., 2003, A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules, THEORETICAL CHEMISTRY ACCOUNTS, Vol: 110, Pages: 92-99, ISSN: 1432-881X

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• Citations: 39

Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MAet al., 2003, A simple approach for improving the hybrid MMVB force field:: Application to the photoisomerization of <i>s-cis</i> butadiene, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol: 24, Pages: 1357-1363, ISSN: 0192-8651

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• Citations: 29

Deumal M, Landee CP, Novoa JJ, Robb MA, Turnbull MMet al., 2003, Through space magnetic exchange in tetrabromocuprates: theoretical considerations, 8th International Conference on Molecule-Based Magnets (ICMM 2002), Publisher: PERGAMON-ELSEVIER SCIENCE LTD, Pages: 2235-2239, ISSN: 0277-5387

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• Citations: 15