Publications
392 results found
Blancafort L, Bearpark MJ, Robb MA, 2008, Computational modeling of cytosine photophysics and photochemistry: from the gas phase to DNA, Radiation Induced Molecular Phenomena in Nucleic Acids, Editors: Shukla, Leszczynski, Publisher: Springer, Pages: 473-492, ISBN: 978-1402081835
Robb MA, Sicilia F, Lasorne B, et al., 2008, PHYS 181-Quadratic description of conical intersections, applications to structure, spectroscopy and dynamics, 235th American-Chemical-Society National Meeting, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
Lasorne B, Sicilia F, Bearpark MJ, et al., 2008, Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry, JOURNAL OF CHEMICAL PHYSICS, Vol: 128, ISSN: 0021-9606
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- Citations: 37
Groenhof G, Schaefer LV, Boggio-Pasqua M, et al., 2008, Arginine52 controls the photoisomerization process in photoactive yellow protein, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 130, Pages: 3250-+, ISSN: 0002-7863
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- Citations: 72
Schaefer LV, Groenhof G, Boggio-Pasqua M, et al., 2008, Chromophore protonation state controls photoswitching of the fluoroprotein asFP595, PLOS COMPUTATIONAL BIOLOGY, Vol: 4, ISSN: 1553-734X
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- Citations: 91
Sicilia F, Blancafort L, Bearpark MJ, et al., 2008, New algorithms for optimizing and linking conical intersection points, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 4, Pages: 257-266, ISSN: 1549-9618
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- Citations: 87
Worth GA, Robb MA, Lasorne B, 2008, Solving the time-dependent Schrodinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems, MOLECULAR PHYSICS, Vol: 106, Pages: 2077-2091, ISSN: 0026-8976
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- Citations: 153
Hall KF, Tokmachev AM, Bearpark MJ, et al., 2007, Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations, JOURNAL OF CHEMICAL PHYSICS, Vol: 127, ISSN: 0021-9606
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- Citations: 13
Boggio-Pasqua M, Groenhof G, Schaefer LV, et al., 2007, Ultrafast deactivation channel for thymine dimerization, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 129, Pages: 10996-+, ISSN: 0002-7863
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- Citations: 123
Hall KF, Bearpark MJ, Tokmachev AM, et al., 2007, PHYS 729-MMVB for conjugated hydrocarbon cations: Method development and application to photochemistry in interstellar clouds, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
Groenhof G, Schaefer LV, Grubmueller H, et al., 2007, PHYS 282-Excited state CASSCF/forcefield dynamics computations on systems of biological interest, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 234, ISSN: 0065-7727
Bearpark MJ, Ogliaro F, Vreven T, et al., 2007, CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations, Journal of Photochemistry and Photobiology A: Chemistry, Vol: 190, Pages: 207-227
In this article, we compare and contrast the RASSCF, ONIOM and MMVB electronic structure methods for calculating relaxation paths on potential energy surfaces of the excited states of large molecules, and for locating any resulting conical intersections at which nonadiabatic decay can take place. Each method is treated here as an approximation to CASSCF, which we choose as our reference level of theory, but which becomes prohibitively expensive computationally for large molecules. Both MMVB and ONIOM are hybrid computational methods – combining different levels of theory in an energy plus derivatives calculation at a particular molecular geometry – but they differ fundamentally in that MMVB is a hybrid-atom method, whereas ONIOM is a hybrid-molecule method. We explain this distinction through four representative applications: the photostability of pyracylene (studied with CASSCF, RASSCF, MMVB); large geometry changes in the singlet excited states of triangulene (studied with MMVB); a model for interstitial nickel defects in a synthetic diamond lattice (studied with ONIOM CAS:UFF); and the photochemical [4 + 4] cycloaddition of cyclohexadiene to naphthalene (studied with ONIOM CAS:MMVB). We show that each method is more appropriate for a particular type of photochemical problem. This article is part perspective, part review, and contains new results for three multi-state or photoinduced processes in complex systems.
Garavelli M, Robb MA, 2007, Fernando Bernardi Memorial Issue - Preface, THEORETICAL CHEMISTRY ACCOUNTS, Vol: 118, Pages: 1-7, ISSN: 1432-881X
Deumal M, LeRoux S, Rawson JM, et al., 2007, A theoretical study of the magnetism of the α-<i>p</i>-cyano-tetrafluorophenyl-dithiadiazolyl radical using a first principles bottom-up procedure, 10th International Conference on Molecule-Based Magnets (ICMM 2006), Publisher: PERGAMON-ELSEVIER SCIENCE LTD, Pages: 1949-1958, ISSN: 0277-5387
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- Citations: 28
Boggio-Pasqua M, Bearpark MJ, Robb MA, 2007, Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes, JOURNAL OF ORGANIC CHEMISTRY, Vol: 72, Pages: 4497-4503, ISSN: 0022-3263
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- Citations: 44
Groenhof G, Schaefer LV, Boggio-Pasqua M, et al., 2007, Ultrafast deactivation of an excited cytosine-guanine base pair in DNA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 129, Pages: 6812-6819, ISSN: 0002-7863
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- Citations: 139
Sicilia F, Bearpark MJ, Blancafort L, et al., 2007, An analytical second-order description of the S0/S1 intersection seam: fulvene revisited, Theoretical Chemistry Accounts, Vol: 118, Pages: 241-251
Migani A, Bearpark MJ, Olivucci M, et al., 2007, Photostability versus photodegradation in the excited-state intramolecular proton transfer of nitro enamines: Competing reaction paths and conical intersections, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 129, Pages: 3703-3713, ISSN: 0002-7863
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- Citations: 30
Sicilia F, Blancafort L, Bearpark MJ, et al., 2007, Quadratic description of conical intersections: Characterization of critical points on the extended seam, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 111, Pages: 2182-2192, ISSN: 1089-5639
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- Citations: 69
Shapiro A, Landee CP, Turnbull MM, et al., 2007, Synthesis, structure, and magnetic properties of an antiferromagnetic spin-ladder complex: Bis(2,3-dimethylpyridinium) tetrabromocuprate, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 129, Pages: 952-959, ISSN: 0002-7863
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- Citations: 118
Deumal M, Robb MA, Novoa JJ, 2007, Theoretical study of the magnetism in molecular crystals using a first-principles <i>bottom-up</i> methodology, 10th European Workshop on Quantum Systems in Chemistry and Physics, Publisher: SPRINGER, Pages: 271-+, ISSN: 1567-7354
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- Citations: 15
Bearpark MJ, Ogliaro F, Vreven T, et al., 2007, CASSCF calculations for excited states of large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations, International Conference on Computational Methods in Science and Engineering, Publisher: AMER INST PHYSICS, Pages: 583-+, ISSN: 0094-243X
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- Citations: 8
Lasorne B, Robb MA, Worth GA, 2007, Direct quantum dynamics using variational multi-configuration Gaussian wavepackets. Implementation details and test case, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 9, Pages: 3210-3227, ISSN: 1463-9076
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- Citations: 86
Schaefer LV, Groenhof G, Klingen AR, et al., 2007, Photoswitching of the fluorescent protein asFP595:: Mechanism, proton pathways, and absorption spectra, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol: 46, Pages: 530-536, ISSN: 1433-7851
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- Citations: 86
Hall KF, Boggio-Pasqua M, Bearpark MJ, et al., 2006, Photostability via sloped conical intersections: A computational study of the excited states of the naphthalene radical cation, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 110, Pages: 13591-13599, ISSN: 1089-5639
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- Citations: 38
Lasorne B, Bearpark MJ, Robb MA, et al., 2006, Direct quantum dynamics using variational multi-configuration Gaussian wavepackets, CHEMICAL PHYSICS LETTERS, Vol: 432, Pages: 604-609, ISSN: 0009-2614
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- Citations: 41
Bearpark MJ, Boggio-Pasqua M, Robb MA, et al., 2006, Excited states of conjugated hydrocarbons using the molecular mechanics-valence bond (MMVB) method: Conical intersections and dynamics, THEORETICAL CHEMISTRY ACCOUNTS, Vol: 116, Pages: 670-682, ISSN: 1432-881X
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- Citations: 33
Boggio-Pasqua M, Bearpark MJ, Ogliaro F, et al., 2006, Photochemical reactivity of 2-vinylbiphenyl and 2-vinyl-1,3-terphenyl: The balance between nonadiabatic and adiabatic photocyclization, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 128, Pages: 10533-10540, ISSN: 0002-7863
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- Citations: 20
Blancafort L, Bearpark MJ, Robb MA, 2006, Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn-Teller coupling, MOLECULAR PHYSICS, Vol: 104, Pages: 2007-2010, ISSN: 0026-8976
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- Citations: 27
Jornet J, Deumal M, Ribas-Arino J, et al., 2006, Direct versus mediated through-space magnetic interactions:: A first principles, bottom-up reinvestigation of the magnetism of the pyridyl-verdazyl:Hydroquinone molecular co-crystal, CHEMISTRY-A EUROPEAN JOURNAL, Vol: 12, Pages: 3995-4005, ISSN: 0947-6539
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- Citations: 59
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