Izmaylov AF, Mendive-Tapia D, Bearpark MJ, et al, Nonequilibrium Fermi golden rule for electronic transitions through conical intersections., J Chem Phys, 2011, Vol:135(doi)
Li QS, Mendive-Tapia D, Paterson MJ, et al, A global picture of the S-1/S-0 conical intersection seam of benzene, CHEM PHYS, 2010, Vol:377, Pages:60-65, ISSN:0301-0104(doi)
Authors:Li QS, Mendive-Tapia D, Paterson MJ, Migani A, Bearpark MJ, Robb MA, Blancafort L
Nunn AD, Minns RS, Spesyvtsev R, et al, Ultrafast dynamics through conical intersections and intramolecular vibrational energy redistribution in styrene., Phys Chem Chem Phys, 2010, Vol:12, Pages:15751-15759(doi)
Mendive-Tapia D, Lasorne B, Worth GA, et al, Controlling the mechanism of fulvene S(1)/S(0) decay: switching off the stepwise population transfer., Phys Chem Chem Phys, 2010, Vol:12, Pages:15725-15733(doi)
Authors:Mendive-Tapia D, Lasorne B, Worth GA, Bearpark MJ, Robb MA
Araújo M, Lasorne B, Magalhães AL, et al, Controlling product selection in the photodissociation of formaldehyde: direct quantum dynamics from the S1 barrier., J Phys Chem A, 2010, Vol:114, Pages:12016-12020(doi)
Authors:Araújo M, Lasorne B, Magalhães AL, Bearpark MJ, Robb MA
Tomasello G, Bearpark MJ, Robb MA, et al, Significance of a zwitterionic state for fulgide photochromism: implications for the design of mimics., Angew Chem Int Ed Engl, 2010, Vol:49, Pages:2913-2916(doi)
Authors:Tomasello G, Bearpark MJ, Robb MA, Orlandi G, Garavelli M
Tokmachev AM, Boggio-Pasqua M, Mendive-Tapia D, et al, Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study., J Chem Phys, 2010, Vol:132(doi)
Authors:Tokmachev AM, Boggio-Pasqua M, Mendive-Tapia D, Bearpark MJ, Robb MA
Araujo M, Lasorne B, Magalhaes AL, et al, The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study, J CHEM PHYS, 2009, Vol:131, ISSN:0021-9606(doi)
Authors:Araujo M, Lasorne B, Magalhaes AL, Worth GA, Bearpark MJ, Robb MA
Larkin SM, Vreven T, Bearpark MJ, et al, The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones(1), CAN J CHEM, 2009, Vol:87, Pages:872-879, ISSN:0008-4042(doi)
Authors:Larkin SM, Vreven T, Bearpark MJ, Morokuma K
Lasorne B, Bearpark MJ, Robb MA, et al, Controlling S-1/S-0 Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study, J PHYS CHEM A, 2008, Vol:112, Pages:13017-13027, ISSN:1089-5639(doi)
Authors:Lasorne B, Bearpark MJ, Robb MA, Worth GA
Tokmachev AM, Boggio-Pasqua M, Bearpark MJ, et al, Photostability via Sloped Conical Intersections: A Computational Study of the Pyrene Radical Cation, J PHYS CHEM A, 2008, Vol:112, Pages:10881-10886, ISSN:1089-5639(doi)
Authors:Tokmachev AM, Boggio-Pasqua M, Bearpark MJ, Robb MA
Tomasello G, Ogliaro F, Bearpark MJ, et al, Modeling the Photophysics and Photochromic Potential of 1,2-Dihydronaphthalene (DHN): A Combined CASPT2//CASSCF-Topological and MMVB-Dynamical Investigation, J PHYS CHEM A, 2008, Vol:112, Pages:10096-10107, ISSN:1089-5639(doi)
Authors:Tomasello G, Ogliaro F, Bearpark MJ, Robb MA, Garavelli M
Montagnese T, Ogliaro F, Wilsey S, et al, Inertial effects on the intramolecular vibrational energy redistribution and nonadiabatic photoisomerization of a 2,3-substituted 1,3-butadiene: a quasi-classical CASSCF dynamics study., J Phys Chem A, 2008, Vol:112, Pages:13239-13243(doi)
Araujo M, Lasorne B, Bearpark MJ, et al, The photochemistry of formaldehyde: Internal conversion and molecular dissociation in a single step?, J PHYS CHEM A, 2008, Vol:112, Pages:7489-7491, ISSN:1089-5639(doi)
Authors:Araujo M, Lasorne B, Bearpark MJ, Robb MA
Hall KF, Vreven T, Frisch MJ, et al, Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181., J Mol Biol, 2008, Vol:383, Pages:106-121(doi)
Authors:Hall KF, Vreven T, Frisch MJ, Bearpark MJ
Bearpark MJ, Larkin SM, Vreven T, Searching for conical intersections of potential energy surfaces with the ONIOM method: Application to previtamin D, J PHYS CHEM A, 2008, Vol:112, Pages:7286-7295, ISSN:1089-5639(doi)
Authors:Bearpark MJ, Larkin SM, Vreven T
Lasorne B, Sicilia F, Bearpark MJ, et al, Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry, J CHEM PHYS, 2008, Vol:128, ISSN:0021-9606(doi)
Authors:Lasorne B, Sicilia F, Bearpark MJ, Robb MA, Worth GA, Blancafort L
Sicilia F, Blancafort L, Bearpark MJ, et al, New algorithms for optimizing and linking conical intersection points, J CHEM THEORY COMPUT, 2008, Vol:4, Pages:257-266, ISSN:1549-9618(doi)
Authors:Sicilia F, Blancafort L, Bearpark MJ, Robb MA
Prince PD, Bearpark MJ, McGrady GS, et al, Hypervalent hydridosilicates: synthesis, structure and hydride bridging, DALTON T, 2008, Pages:271-282, ISSN:1477-9226(doi)
Hall KF, Tokmachev AM, Bearpark MJ, et al, Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations, J CHEM PHYS, 2007, Vol:127, ISSN:0021-9606(doi)
Authors:Hall KF, Tokmachev AM, Bearpark MJ, Boggio-Pasqua M, Robb MA
Bearpark MJ, Ogliaro F, Vreven T, et al, CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations, J PHOTOCH PHOTOBIO A, 2007, Vol:190, Pages:207-227, ISSN:1010-6030(doi)
Authors:Bearpark MJ, Ogliaro F, Vreven T, Boggio-Pasqua M, Frisch MJ, Larkin SM, Morrison M, Robb MA
Sicilia F, Bearpark MJ, Blancafort L, et al, An analytical second-order description of the S-0/S-1 intersection seam: fulvene revisited, THEOR CHEM ACC, 2007, Vol:118, Pages:241-251, ISSN:1432-881X(doi)
Authors:Sicilia F, Bearpark MJ, Blancafort L, Robb MA
Boggio-Pasqua M, Bearpark MJ, Robb MA, Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes, J ORG CHEM, 2007, Vol:72, Pages:4497-4503, ISSN:0022-3263(doi)
Authors:Boggio-Pasqua M, Bearpark MJ, Robb MA
Sicilia F, Blancafort L, Bearpark MJ, et al, Quadratic description of conical intersections: Characterization of critical points on the extended seam, J PHYS CHEM A, 2007, Vol:111, Pages:2182-2192, ISSN:1089-5639(doi)
Authors:Sicilia F, Blancafort L, Bearpark MJ, Robb MA
Migani A, Bearpark MJ, Olivucci M, et al, Photostability versus photodegradation in the excited-state intramolecular proton transfer of nitro enamines: Competing reaction paths and conical intersections, J AM CHEM SOC, 2007, Vol:129, Pages:3703-3713, ISSN:0002-7863(doi)
Authors:Migani A, Bearpark MJ, Olivucci M, Robb MA
Lasorne B, Bearpark MJ, Robb MA, et al, Direct quantum dynamics using variational multi-configuration Gaussian wavepackets, CHEM PHYS LETT, 2006, Vol:432, Pages:604-609, ISSN:0009-2614(doi)
Authors:Lasorne B, Bearpark MJ, Robb MA, Worth GA
Hall KF, Boggio-Pasqua M, Bearpark MJ, et al, Photostability via sloped conical intersections: A computational study of the excited states of the naphthalene radical cation, J PHYS CHEM A, 2006, Vol:110, Pages:13591-13599, ISSN:1089-5639(doi)
Authors:Hall KF, Boggio-Pasqua M, Bearpark MJ, Robb MA
Bearpark MJ, Boggio-Pasqua M, Robb MA, et al, Excited states of conjugated hydrocarbons using the molecular mechanics-valence bond (MMVB) method: Conical intersections and dynamics, THEOR CHEM ACC, 2006, Vol:116, Pages:670-682, ISSN:1432-881X(doi)
Authors:Bearpark MJ, Boggio-Pasqua M, Robb MA, Ogliaro F
Boggio-Pasqua M, Bearpark MJ, Ogliaro F, et al, Photochemical reactivity of 2-vinylbiphenyl and 2-vinyl-1,3-terphenyl: The balance between nonadiabatic and adiabatic photocyclization, J AM CHEM SOC, 2006, Vol:128, Pages:10533-10540, ISSN:0002-7863(doi)
Authors:Boggio-Pasqua M, Bearpark MJ, Ogliaro F, Robb MA
Blancafort L, Bearpark MJ, Robb MA, Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn-Teller coupling, MOL PHYS, 2006, Vol:104, Pages:2007-2010, ISSN:0026-8976(doi)
Authors:Blancafort L, Bearpark MJ, Robb MA
Jornet J, Deumal M, Ribas-Arino J, et al, Direct versus mediated through-space magnetic interactions: A first principles, bottom-up reinvestigation of the magnetism of the pyridyl-verdazyl : Hydroquinone molecular co-crystal, CHEM-EUR J, 2006, Vol:12, Pages:3995-4005, ISSN:0947-6539(doi)
Deumal M, Mota F, Bearpark MJ, et al, Bulk ferromagnetism in nitronyl nitroxide crystals: a first principles bottom-up comparative study of four bulk nitronyl nitroxide ferromagnets (KAXHAS, YOMYII, LICMIT and YUJNEW), MOL PHYS, 2006, Vol:104, Pages:857-873, ISSN:0026-8976(doi)
Authors:Deumal M, Mota F, Bearpark MJ, Robb MA, Novoa JJ
Ogliaro F, Wilsey S, Bearpark MJ, et al, Interpreting the excited states and decay processes of bichromophoric 1-phenyl-1,3-butadiene using CASSCF calculations, MOL PHYS, 2006, Vol:104, Pages:1017-1032, ISSN:0026-8976(doi)
Authors:Ogliaro F, Wilsey S, Bearpark MJ, Sardo-Infirri S
Bearpark MJ, Blancafort L, Paterson MJ, Mapping the intersection space of the ground and first excited states of fulvene, MOL PHYS, 2006, Vol:104, Pages:1033-1038, ISSN:0026-8976(doi)
Authors:Bearpark MJ, Blancafort L, Paterson MJ
Afarinkia K, Bahar A, Bearpark MJ, et al, Investigation of the Diels-Alder cycloadditions of 2(H)-1,4-oxazin-2-ones, J ORG CHEM, 2005, Vol:70, Pages:9529-9537, ISSN:0022-3263(doi)
Authors:Afarinkia K, Bahar A, Bearpark MJ, Garcia-Ramos Y, Ruggiero A, Neuss J, Vyas M
Boggio-Pasqua M, Robb MA, Bearpark MJ, Photostability via a sloped conical intersection: A CASSCF and RASSCF study of pyracylene, J PHYS CHEM A, 2005, Vol:109, Pages:8849-8856, ISSN:1089-5639(doi)
Authors:Boggio-Pasqua M, Robb MA, Bearpark MJ
Afarinkia K, Bearpark MJ, Ndibwami A, An experimental and computational investigation of the Diels-Alder cycloadditions of halogen-substituted 2(H)-pyran-2-ones, J ORG CHEM, 2005, Vol:70, Pages:1122-1133, ISSN:0022-3263(doi)
Authors:Afarinkia K, Bearpark MJ, Ndibwami A
Paterson MJ, Bearpark MJ, Robb MA, et al, Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space', PHYS CHEM CHEM PHYS, 2005, Vol:7, Pages:2100-2115, ISSN:1463-9076
Authors:Paterson MJ, Bearpark MJ, Robb MA, Blancafort L, Worth GA
Ilioudis CA, Bearpark MJ, Steed JW, Hydrogen bonds between ammonium ions and aromatic rings exist and have key consequences on solid-state and solution phase properties, NEW J CHEM, 2005, Vol:29, Pages:64-67, ISSN:1144-0546(doi)
Authors:Ilioudis CA, Bearpark MJ, Steed JW
Paterson MJ, Bearpark MJ, Robb MA, et al, The curvature of the conical intersection seam: An approximate second-order analysis, J CHEM PHYS, 2004, Vol:121, Pages:11562-11571, ISSN:0021-9606(doi)
Authors:Paterson MJ, Bearpark MJ, Robb MA, Blancafort L
Deumal M, Bearpark MJ, Robb MA, et al, The mechanism of magnetic interactions in the bulk ferromagnet para-(methylthio)phenyl nitronyl nitroxide (YUJNEW): a first principles, bottom-up, theoretical study., Chemistry, 2004, Vol:10, Pages:6422-6432, ISSN:0947-6539(doi)
Authors:Deumal M, Bearpark MJ, Robb MA, Pontillon Y, Novoa JJ
Boggio-Pasqua M, Bearpark MJ, Klene M, et al, A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene, J CHEM PHYS, 2004, Vol:120, Pages:7849-7860, ISSN:0021-9606(doi)
Authors:Boggio-Pasqua M, Bearpark MJ, Klene M, Robb MA
Balchin E, Malcolme-Lawes DJ, Rowe MD, et al, The unusual solid state structure of heroin hydrochloride monohydrate and its selective detection using NQR spectroscopy, NEW J CHEM, 2004, Vol:28, Pages:1309-1314, ISSN:1144-0546(doi)
Authors:Balchin E, Malcolme-Lawes DJ, Rowe MD, Smith JAS, Bearpark MJ, Steed JW, Wu WM, Horsewill AJ, Stephenson D
Boggio-Pasqua M, Ravaglia M, Bearpark MJ, et al, Can diarylethene photochromism be explained by a reaction path alone? A CASSCF study with model MMVB dynamics, J PHYS CHEM A, 2003, Vol:107, Pages:11139-11152, ISSN:1089-5639(doi)
Authors:Boggio-Pasqua M, Ravaglia M, Bearpark MJ, Garavelli M, Robb MA
Afarinkia K, Bearpark MJ, Ndibwami A, Computational and experimental investigation of the Diels-Alder cycloadditions of 4-chloro-2(H)-pyran-2-one, J ORG CHEM, 2003, Vol:68, Pages:7158-7166, ISSN:0022-3263(doi)
Authors:Afarinkia K, Bearpark MJ, Ndibwami A
Blancafort L, Celani P, Bearpark MJ, et al, A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules, THEOR CHEM ACC, 2003, Vol:110, Pages:92-99, ISSN:1432-881X(doi)
Authors:Blancafort L, Celani P, Bearpark MJ, Robb MA
Bearpark MJ, Boggio-Pasqua M, Excited states of conjugated hydrocarbon radicals using the molecular mechanics - valence bond (MMVB) method, THEOR CHEM ACC, 2003, Vol:110, Pages:105-114, ISSN:1432-881X(doi)
Authors:Bearpark MJ, Boggio-Pasqua M
Garavelli M, Ruggeri F, Ogliaro F, et al, A simple approach for improving the hybrid MMVB force field: Application to the photoisomerization of s-cis butadiene, J COMPUT CHEM, 2003, Vol:24, Pages:1357-1363, ISSN:0192-8651(doi)
Authors:Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA
Garcia-Exposito E, Bearpark MJ, Ortuno RM, et al, Theoretical study of the photochemical [2+2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene, J ORG CHEM, 2002, Vol:67, Pages:6070-6077, ISSN:0022-3263
Authors:Garcia-Exposito E, Bearpark MJ, Ortuno RM, Robb MA, Branchadell V
Bearpark MJ, Blancafort L, Robb MA, The pseudo-Jahn-Teller effect: a CASSCF diagnostic, MOL PHYS, 2002, Vol:100, Pages:1735-1739, ISSN:0026-8976(doi)
Authors:Bearpark MJ, Blancafort L, Robb MA
Jolibois F, Bearpark MJ, Robb MA, Potential energy surfaces and dynamical behavior of two rigidly linked bichromophoric molecules studied by CASSCF computations and ab initio classical trajectory simulations, J PHYS CHEM A, 2002, Vol:106, Pages:4358-4367, ISSN:1089-5639(doi)
Authors:Jolibois F, Bearpark MJ, Robb MA
Deumal M, Bearpark MJ, Novoa JJ, et al, Magnetic properties of organic molecular crystals via an algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS nitronyl nitroxide crystals, J PHYS CHEM A, 2002, Vol:106, Pages:1299-1315, ISSN:1089-5639(doi)
Authors:Deumal M, Bearpark MJ, Novoa JJ, Robb MA
Boggio-Pasqua M, Bearpark MJ, Hunt PA, et al, Dihydroazulene/vinylheptafulvene photochromism: A model for one-way photochemistry via a conical intersection, J AM CHEM SOC, 2002, Vol:124, Pages:1456-1470, ISSN:0002-7863(doi)
Authors:Boggio-Pasqua M, Bearpark MJ, Hunt PA, Robb MA
Garcia-Exposito E, Bearpark MJ, Ortuno RM, et al, The T-1 (3)(pi-pi*)/S-0 intersections and triplet lifetimes of cyclic alpha,beta-enones, J ORG CHEM, 2001, Vol:66, Pages:8811-8814, ISSN:0022-3263(doi)
Authors:Garcia-Exposito E, Bearpark MJ, Ortuno RM, Branchadell V, Robb MA, Wilsey S
Garavelli M, Bernardi F, Olivucci M, et al, Product distribution in the photolysis of s-cis butadiene: A dynamics simulation, J PHYS CHEM A, 2001, Vol:105, Pages:11496-11504, ISSN:1089-5639(doi)
Authors:Garavelli M, Bernardi F, Olivucci M, Bearpark MJ, Klein S, Robb MA
Bearpark MJ, McGrady GS, Prince PD, et al, The first structurally characterized hypervalent silicon hydride: Unexpected molecular geometry and Si-H center dot center dot center dot K interactions, J AM CHEM SOC, 2001, Vol:123, Pages:7736-7737, ISSN:0002-7863(doi)
Authors:Bearpark MJ, McGrady GS, Prince PD, Steed JW
Jolibois F, Bearpark MJ, Klein S, et al, A three-state nonadiabatic model for intramolecular electronic energy transfer (IEET) in 9-anthryl-1 '-naphthylalkanes studied by molecular mechanics/valence bond dynamics, J AM CHEM SOC, 2000, Vol:122, Pages:5801-5810, ISSN:0002-7863(doi)
Authors:Jolibois F, Bearpark MJ, Klein S, Olivucci M, Robb MA
Garavelli M, Smith BR, Bearpark MJ, et al, Relaxation paths and dynamics of photoexcited polyene chains: Evidence for creation and annihilation of neutral soliton pairs, J AM CHEM SOC, 2000, Vol:122, Pages:5568-5581, ISSN:0002-7863(doi)
Authors:Garavelli M, Smith BR, Bearpark MJ, Bernardi F, Olivucci M, Robb MA
Bearpark MJ, Robb MA, Comment on "Fluorescence of antiaromatic systems: An experimental and theoretical study of 1,3,5-tri-tert-butylpentalene", J PHYS CHEM A, 2000, Vol:104, Pages:1075-1077, ISSN:1089-5639
Authors:Bearpark MJ, Robb MA
Lafuente P, Novoa JJ, Bearpark MJ, et al, A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry, THEOR CHEM ACC, 1999, Vol:102, Pages:309-316, ISSN:1432-881X
Authors:Lafuente P, Novoa JJ, Bearpark MJ, Celani P, Olivucci M, Robb MA
Bearpark MJ, Robb MA, Yamamoto N, A CASSCF study of the cyclopentadienyl radical: conical intersections and the Jahn-Teller effect, SPECTROCHIM ACTA A, 1999, Vol:55, Pages:639-646, ISSN:1386-1425
Authors:Bearpark MJ, Robb MA, Yamamoto N
Bearpark MJ, Celani P, Jolibois F, et al, Characterization of the indacene S-0/S-1 conical intersection: an MMVB and CASSCF study, MOL PHYS, 1999, Vol:96, Pages:645-652, ISSN:0026-8976
Authors:Bearpark MJ, Celani P, Jolibois F, Olivucci M, Robb MA, Bernardi F
Deumal M, Novoa JJ, Bearpark MJ, et al, On the validity of the McConnell-I model of ferromagnetic interactions: The [2.2]paracyclophane example, J PHYS CHEM A, 1998, Vol:102, Pages:8404-8412, ISSN:1089-5639
Authors:Deumal M, Novoa JJ, Bearpark MJ, Celani P, Olivucci M, Robb MA
Klein S, Bearpark MJ, Smith BR, et al, Mixed state 'on the fly' non-adiabatic dynamics: the role of the conical intersection topology, CHEM PHYS LETT, 1998, Vol:292, Pages:259-266, ISSN:0009-2614
Authors:Klein S, Bearpark MJ, Smith BR, Robb MA, Olivucci M, Bernardi F
Deumal M, Bearpark MJ, Smith BR, et al, Product distributions from molecular mechanics-valence bond dynamics: Modeling photochemical [4+4] cycloadditions, J ORG CHEM, 1998, Vol:63, Pages:4594-4600, ISSN:0022-3263
Authors:Deumal M, Bearpark MJ, Smith BR, Olivucci M, Bernardi F, Robb MA
Bearpark MJ, Bernardi F, Olivucci M, et al, Benchmarking the molecular mechanics valence bond method: Photophysics of styrene and indene, J PHYS CHEM A, 1997, Vol:101, Pages:8395-8401, ISSN:1089-5639
Authors:Bearpark MJ, Bernardi F, Olivucci M, Robb MA
Bearpark MJ, Bernardi F, Clifford S, et al, Cooperating rings in cis-stilbene lead to an S-0/S-1 conical intersection, J PHYS CHEM A, 1997, Vol:101, Pages:3841-3847, ISSN:1089-5639
Authors:Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Vreven T
Garavelli M, Celani P, Fato M, et al, Relaxation paths from a conical intersection: The mechanism of product formation in the cyclohexadiene/hexatriene photochemical interconversion, J PHYS CHEM A, 1997, Vol:101, Pages:2023-2032, ISSN:1089-5639
Authors:Garavelli M, Celani P, Fato M, Bearpark MJ, Smith BR, Olivucci M, Robb MA
Bearpark MJ, Deumal M, Robb MA, et al, Modeling photochemical [4+4] cycloadditions: Conical intersections located with CASSCF for butadiene plus butadiene, J AM CHEM SOC, 1997, Vol:119, Pages:709-718, ISSN:0002-7863
Authors:Bearpark MJ, Deumal M, Robb MA, Vreven T, Yamamoto N, Olivucci M, Bernardi F
Bearpark MJ, Bernardi F, Olivucci M, et al, Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene, INT J QUANTUM CHEM, 1996, Vol:60, Pages:505-512, ISSN:0020-7608
Authors:Bearpark MJ, Bernardi F, Olivucci M, Robb MA
Bearpark MJ, Bernardi F, Clifford S, et al, [18]Annulene: A benzene-like S-0/S-1 conical intersection located with CASSCF+GVB, MOL PHYS, 1996, Vol:89, Pages:37-46, ISSN:0026-8976
Authors:Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Vreven T
Clifford S, Bearpark MJ, Bernardi F, et al, Conical intersection pathways in the photocycloaddition of ethene and benzene: A CASSCF study with MMVB dynamics, J AM CHEM SOC, 1996, Vol:118, Pages:7353-7360, ISSN:0002-7863
Authors:Clifford S, Bearpark MJ, Bernardi F, Olivucci M, Robb MA, Smith BR
Clifford S, Bearpark MJ, Robb MA, A hybrid MC-SCF method: Generalised valence bond (GVB) with complete active space SCF (CASSCF), CHEM PHYS LETT, 1996, Vol:255, Pages:320-326, ISSN:0009-2614
Authors:Clifford S, Bearpark MJ, Robb MA
Bearpark MJ, Bernardi F, Olivucci M, et al, Can fulvene S-1 decay be controlled? A CASSCF study with MMVB dynamics, J AM CHEM SOC, 1996, Vol:118, Pages:5254-5260, ISSN:0002-7863
Authors:Bearpark MJ, Bernardi F, Olivucci M, Robb MA, Smith BR
Wilsey S, Bearpark MJ, Bernardi F, et al, The role of degenerate biradicals in the photorearrangement of acylcyclopropenes to furans, J AM CHEM SOC, 1996, Vol:118, Pages:4469-4479, ISSN:0002-7863
Authors:Wilsey S, Bearpark MJ, Bernardi F, Olivucci M, Robb MA
Wilsey S, Bearpark MJ, Bernardi F, et al, Mechanism of the oxadi-pi-methane and [1,3]-acyl sigmatropic rearrangements of beta,gamma-enones: A theoretical study, J AM CHEM SOC, 1996, Vol:118, Pages:176-184, ISSN:0002-7863
Authors:Wilsey S, Bearpark MJ, Bernardi F, Olivucci M, Robb MA
Bearpark MJ, Bernardi F, Clifford S, et al, The azulene S-1 state decays via a conical intersection: A CASSCF study with MMVB dynamics, J AM CHEM SOC, 1996, Vol:118, Pages:169-175, ISSN:0002-7863
Authors:Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Smith BR, Vreven T
SMITH BR, BEARPARK MJ, ROBB MA, et al, CLASSICAL WAVEPACKET DYNAMICS THROUGH A CONICAL INTERSECTION - APPLICATION TO THE S-1/S-0 PHOTOCHEMISTRY OF BENZENE, CHEM PHYS LETT, 1995, Vol:242, Pages:27-32, ISSN:0009-2614
Authors:SMITH BR, BEARPARK MJ, ROBB MA, BERNARDI F, OLIVUCCI M
BEARPARK MJ, OLIVUCCI M, WILSEY S, et al, AN MC-SCF STUDY OF STYRENE SINGLET-STATE PHOTOISOMERIZATION, J AM CHEM SOC, 1995, Vol:117, Pages:6944-6953, ISSN:0002-7863
Authors:BEARPARK MJ, OLIVUCCI M, WILSEY S, BERNARDI F, ROBB MA
BEARPARK MJ, ROBB MA, SCHLEGEL HB, A DIRECT METHOD FOR THE LOCATION OF THE LOWEST ENERGY POINT ON A POTENTIAL SURFACE CROSSING, CHEM PHYS LETT, 1994, Vol:223, Pages:269-274, ISSN:0009-2614
Authors:BEARPARK MJ, ROBB MA, SCHLEGEL HB
BEARPARK MJ, ROBB MA, BERNARDI F, et al, MOLECULAR MECHANICS VALENCE-BOND METHODS FOR LARGE ACTIVE SPACES - APPLICATION TO CONJUGATED POLYCYCLIC-HYDROCARBONS, CHEM PHYS LETT, 1994, Vol:217, Pages:513-519, ISSN:0009-2614
Authors:BEARPARK MJ, ROBB MA, BERNARDI F, OLIVUCCI M
BEARPARK MJ, HANDY NC, PALMIERI P, et al, SPIN-ORBIT INTERACTIONS FROM SELF-CONSISTENT-FIELD WAVE-FUNCTIONS, MOL PHYS, 1993, Vol:80, Pages:479-502, ISSN:0026-8976
Authors:BEARPARK MJ, HANDY NC, PALMIERI P, TARRONI R
BEARPARK MJ, HANDY NC, ON THE OPTIMIZATION OF EXPONENTS OF D-POLARIZATION AND F-POLARIZATION FUNCTIONS FOR 1ST ROW ATOMS, THEOR CHIM ACTA, 1992, Vol:84, Pages:115-124, ISSN:0040-5744
Authors:BEARPARK MJ, HANDY NC
BEARPARK MJ, HANDY NC, AMOS RD, et al, SOME INVESTIGATIONS OF THE MP2-R12 METHOD, THEOR CHIM ACTA, 1991, Vol:79, Pages:361-372, ISSN:0040-5744
Authors:BEARPARK MJ, HANDY NC, AMOS RD, MASLEN PE
Chapters
Blancafort L, Lasorne B, Bearpark MJ, et al, Second-Order Analysis of Conical Intersections: Applications to Photochemistry and Photophysics of Organic Molecules, ln:The Jahn-Teller Effect: Fundamentals and Implications for Physics and Chemistry, Editor(s): Köppel, Yarkony, Barentzen, Heidelberg, Springer, 2009, Pages: 169-200, ISBN:978-3-642-03431-2(publication)
Authors:Blancafort L, Lasorne B, Bearpark MJ, Worth GA, Robb MA
Blancafort L, Bearpark MJ, Robb MA, Computational modeling of cytosine photophysics and photochemistry: from the gas phase to DNA,, ln:Radiation Induced Molecular Phenomena in Nucleic Acids, Editor(s): Shukla, Leszczynski, Springer, 2008, Pages: 473-492, ISBN:978-1402081835(publication)
Authors:Blancafort L, Bearpark MJ, Robb MA
Bearpark, M J , Robb, M A , Conical Intersection Species as Reactive Intermediates, ln:Reviews of Reactive Intermediate Chemistry, Editor(s): Platz, Moss, Jr, Wiley-Interscience, 2007, Pages: 379-414, ISBN:978-0-471-73166-5(publication)
Authors:Bearpark, M J , Robb, M A
Worth,G.A. , Robb,M.A. , Bearpark,M.J. , Semiclassical nonadiabatic trajectory computations in photochemistry: is the reaction path enough to understand a photochemical reaction mechanism?, ln:Computational photochemistry, Editor(s): Olivucci, Elsevier, 2005, Pages: 171-190, ISBN:9780444521101
Authors:Worth,G.A. , Robb,M.A. , Bearpark,M.J.
Blancafort,L. , Ogliaro,F. , Olivucci,M. , et al, Computational investigation of photochemical reaction mechanisms, ln:Computational methods in photochemistry, Editor(s): Kutateladze, New York, Marcel Dekker/CRC, 2005, Pages: 31-110, ISBN:9780824753450
Lasorne B, Bearpark MJ, Robb MA, et al, Quantum Direct Dynamics Applied to the Intelligent Control of Benzene Photochemistry, CCP6 Workshop on "The Coherent Control of Molecules", Warrington, UK, CCP6, Daresbury Laboratory, 2006, Pages:34-40(publication)
Authors:Lasorne B, Bearpark MJ, Robb MA, Worth GA
Hall KF, Vreven T, Frisch MJ, et al, Three-layer ONIOM studies of Rhodopsin in the dark state: Shedding light on the protonation state of Glu-181, International Conference on Computational Methods in Science and Engineering, 2007, Pages:713-713
Authors:Hall KF, Vreven T, Frisch MJ, Bearpark MJ
Bearpark MJ, Ogliaro F, Vreven T, et al, 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, 2007, Pages:583-585
Authors:Bearpark MJ, Ogliaro F, Vreven T, Boggio-Pasqua M, Frisch MJ, Larkin SM, Robb MA
Robb MA, Bearpark MJ, Celani P, et al, Theoretical modelling as a possible tool in the design of photochromic systems, 2000, Pages:31-39, ISSN:1058-725X
Authors:Robb MA, Bearpark MJ, Celani P, Bernardi F, Olivucci M
