Publications
392 results found
Gonzalez-Luque R, Garavelli M, Bernardi F, et al., 2000, Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization (Abstract), Proceedings of the National Academy of Sciences of the United States of America, Vol: 97, Pages: 9379-9384
Robb MA, 2000, Perspective on "Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems - Paldus,J. (1974) J Chem Phys 61 : 5321" (Abstract), Theor.Chem.Acc., Vol: 103, Pages: 317-321
Bernardi F, Olivucci M, Robb MA, et al., 2000, An ab initio study of the photochemical decomposition of 3,3-dimethyldiazirine, Journal of Organic Chemistry, Vol: 65, Pages: 7847-7857
Bearpark MJ, Robb MA, 2000, Comment on "Fluorescence of antiaromatic systems: An experimental and theoretical study of 1,3,5-tri-tert-butylpentalene", Journal of Physical Chemistry, Vol: 104, Pages: 1075-1077
Robb MA, Bearpark MJ, Celani P, et al., 2000, Theoretical modelling as a possible tool in the design of photochromic systems, Molecular Crystals and Liquid Crystals, Vol: 344, Pages: 31-39
Jolibois F, Bearpark MJ, Klein S, et al., 2000, A three-state nonadiabatic model for intramolecular electronic energy transfer (IEET) in 9-anthryl-1 '-naphthylalkanes studied by molecular mechanics/valence bond dynamics, Journal of the American Chemical Society, Vol: 122, Pages: 5801-5810
Robb MA, Bearpark MJ, Celani P, et al., 2000, Theoretical modelling as a possible tool in the design of photochromic systems, 3rd International Symposium on Organic Photochromism (ISOP99), Publisher: TAYLOR & FRANCIS LTD, Pages: 31-39, ISSN: 1542-1406
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- Citations: 3
Castano O, Frutos LM, Palmeiro R, et al., 2000, The valence isomerization of cyclooctatetraene to semibullvalene, Angewandte Chemie-International Edition in English, Vol: 39, Pages: 2095-2097
Klene M, Robb MA, Frisch MJ, et al., 2000, Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF (Abstract), Journal of Chemical Physics, Vol: 113, Pages: 5653-5665
Garavelli M, Smith BR, Bearpark MJ, et 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
Sanchez-Galvez A, Hunt P, Robb MA, et al., 2000, Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines (Abstract), Journal of the American Chemical Society, Vol: 122, Pages: 2911-2924
Blancafort L, Adam W, González D, et al., 1999, Theoretical study of the 1,2 rearrangement of housane radical cations:: Key role of a transient cyclopentane-1,3-diyl intermediate, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 121, Pages: 10583-10590, ISSN: 0002-7863
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- Citations: 24
Robb MA, Bearpark MJ, Bernardi F, et al., 1999, Combining quantum chemistry and dynamics: Applications to organic photochemistry., Publisher: AMER CHEMICAL SOC, Pages: U293-U293, ISSN: 0065-7727
Lafuente P, Novoa JJ, Bearpark MJ, et al., 1999, A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry, THEORETICAL CHEMISTRY ACCOUNTS, Vol: 102, Pages: 309-316, ISSN: 1432-881X
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- Citations: 5
Garavelli M, Bernardi F, Robb MA, et al., 1999, The short-chain acroleiniminium and pentadieniminium cations: towards a model for retinal photoisomerization. A CASSCF/PT2 study, 2nd European Conference on Computational Chemistry (EUCO-CC2), Publisher: ELSEVIER, Pages: 59-64, ISSN: 0166-1280
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- Citations: 43
Garavelli M, Smith BR, Bearpark MJ, et al., 1999, Polyene dynamics on the first covalent excited state leads to generation of neutral soliton pair by decay at a conical intersection: A CASSCF study with MM-VB dynamics., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 217, Pages: U301-U301, ISSN: 0065-7727
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- Citations: 1
Wilsey S, Bernardi F, Olivucci M, et al., 1999, The thermal decomposition of 1,2-dioxetane revisited, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 103, Pages: 1669-1677, ISSN: 1089-5639
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- Citations: 65
Bearpark MJ, Robb MA, Yamamoto N, 1999, A CASSCF study of the cyclopentadienyl radical: conical intersections and the Jahn-Teller effect, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Vol: 55, Pages: 639-646, ISSN: 1386-1425
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- Citations: 41
Garavelli M, Frabboni B, Fato M, et al., 1999, Photochemistry of highly alkylated dienes: Computational evidence for a concerted formation of bicyclobutane, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 121, Pages: 1537-1545, ISSN: 0002-7863
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- Citations: 31
Bearpark MJ, Celani P, Jolibois F, et al., 1999, Characterization of the indacene S<sub>0</sub>/S<sub>1</sub> conical intersection:: an MMVB and CASSCF study, MOLECULAR PHYSICS, Vol: 96, Pages: 645-652, ISSN: 0026-8976
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- Citations: 20
Novoa JJ, Deumal M, Lafuente P, et al., 1999, Does the McConnell-I Model Really Work? An ab Initio Study of the Magnetic Character of Some Intermolecular Contacts, MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS, Vol: 335, Pages: 1315-1324, ISSN: 1058-725X
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- Citations: 4
Bearpark MJ, Celani P, Olivucci M, et al., 1999, Characterisation of the Indacene S0/S1 Conical Intersection. An MMVB and CASSCF study, Molecular Physics, Vol: 96, Pages: 645-652
Cossi M, Barone V, Robb MA, 1999, A direct procedure for the evaluation of solvent effects in MC-SCF calculations, Journal of Chemical Physics, Vol: 111, Pages: 5295-5302
Cooper MD, Goodfellow JM, Hillier IH, et al., 1999, Macromolecular modelling on the Cray T3D, High Performance Computing, Editors: Allan, Guest, Simpson, Henty, Nicole, New York, Publisher: Kluwer Academic/Plenum Publishers, Pages: 229-236
Novoa JJ, Deumal M, Lafuente P, et al., 1999, Does the McConnell-I model really work? An ab initio study of the magnetic character of some intermolecular contacts, 6th International Conference on Molecule Base Magnets (ICMM 98), Publisher: GORDON BREACH PUBLISHING, TAYLOR & FRANCIS GROUP, Pages: 1315-1324, ISSN: 1058-725X
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- Citations: 4
Garavelli M, Bernardi F, Robb MA, et al., 1999, Abstract: The short-chain acroleiniminium and pentadieniminium cations: Towards a model for retinal photoisomerization, Journal of Molecular Structure (Theoretical Chemistry), Vol: 463, Pages: 59-64
Garavelli M, Frabboni B, Fato M, et al., 1999, Photochemistry of Highly Alkylated Dienes: Computational Evidence for Concerted Production of Strained Bicyclobutanes, Journal of the American Chemical Society, Vol: 121, Pages: 1357-1545
Bearpark MJ, Robb MA, Yamamoto N, 1999, A CASSCF Study of the Cyclopentadienyl Radical: Conical Intersections and the Jahn Teller Effect, Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, Vol: 55, Pages: 639-646
Wilsey S, Bernardi F, Olivucci M, et al., 1999, The Chemiluminescent Decomposition of 1,2-Dioxetane, Journal of Physical Chemistry A, Vol: 103, Pages: 1669-1677
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