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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)
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Groenhof G, Boggio-Pasqua M, Schafer LV, et al, Computer Simulations of Photobiological Processes: The Effect of the Protein Environment, ADV QUANTUM CHEM, 2010, Vol:59, Pages:181-212, ISSN:0065-3276(doi)
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Robb MA, Sicilia F, Lasorne B, et al, PHYS 181-Quadratic description of conical intersections, applications to structure, spectroscopy and dynamics, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, Vol:235, ISSN:0065-7727
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Allan CS, Lasorne B, Worth GA, et al, A straightforward method of analysis for direct quantum dynamics: application to the photochemistry of a model cyanine., J Phys Chem A, 2010, Vol:114, Pages:8713-8729(doi)
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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
Asturiol D, Lasorne B, Worth GA, et al, Exploring the sloped-to-peaked S-2/S-1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations, PHYS CHEM CHEM PHYS, 2010, Vol:12, Pages:4949-4958, ISSN:1463-9076(doi)
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Deumal M, Rawson JM, Goeta AE, et al, Studying the Origin of the Antiferromagnetic to Spin-Canting Transition in the beta-p-NCC6F4CNSSN center dot Molecular Magnet, CHEM-EUR J, 2010, Vol:16, Pages:2741-2750, ISSN:0947-6539(doi)
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Jornet-Somoza J, Deumal M, Robb MA, et al, First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in the Copper Pyrazine Dinitrate S=1/2 Antiferromagnetic Crystal, INORG CHEM, 2010, Vol:49, Pages:1750-1760, ISSN:0020-1669(doi)
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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)
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Nenov A, Kolle P, Robb MA, et al, Beyond the van der Lugt/Oosterhoff Model: When the Conical Intersection Seam and the S-1 Minimum Energy Path Do Not Cross, J ORG CHEM, 2010, Vol:75, Pages:123-129, ISSN:0022-3263(doi)
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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)
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Asturiol D, Lasorne B, Robb MA, et al, Photophysics of the pi,pi* and n,pi* states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly dynamics., J Phys Chem A, 2009, Vol:113, Pages:10211-10218(doi)
Authors:Asturiol D, Lasorne B, Robb MA, Blancafort L
Boggio-Pasqua M, Robb MA, Groenhof G, Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore., J Am Chem Soc, 2009, Vol:131, Pages:13580-13581(doi)
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Zachariasse KA, Druzhinin SI, Galievsky VA, et al, Counterintuitive Absence of an Excited-State Intramolecular Charge Transfer Reaction with 2,4,6-Tricyanoanilines. Experimental and Computational Results, J PHYS CHEM A, 2009, Vol:113, Pages:2693-2710, ISSN:1089-5639(doi)
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Tokmachev AM, Robb MA, Efficient Generation of Heisenberg Hamiltonian Matrices for VB Calculations of Potential Energy Surfaces, INT J QUANTUM CHEM, 2009, Vol:109, Pages:401-413, ISSN:0020-7608(doi)
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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
Worth GA, Robb MA, Lasorne B, Solving the time-dependent Schrodinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems, MOL PHYS, 2008, Vol:106, Pages:2077-2091, ISSN:0026-8976(doi)
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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)
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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)
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Jornet J, Robb MA, Deumal M, et al, A first-principles bottom-up study of the magnetic interaction mechanism in the bulk ferromagnet p-O2N-C6F4-CNSSN, INORG CHIM ACTA, 2008, Vol:361, Pages:3586-3592, ISSN:0020-1693(doi)
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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)
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Vanni S, Garavelli M, Robb MA, A new formulation of the phase change approach in the theory of conical intersections, CHEM PHYS, 2008, Vol:347, Pages:46-56, ISSN:0301-0104(doi)
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Migani A, Blancafort L, Robb MA, et al, An extended conical intersection seam associated with a manifold of decay paths: Excited-state intramolecular proton transfer in O-hydroxybenzaldehyde, J AM CHEM SOC, 2008, Vol:130, Pages:6932-+, ISSN:0002-7863(doi)
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Schafer LV, Groenhof G, Boggio-Pasqua M, et al, Chromophore protonation state controls photoswitching of the fluoroprotein asFP595, PLOS COMPUT BIOL, 2008, Vol:4, ISSN:1553-734X(doi)
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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)
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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)
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Groenhof G, Schäfer LV, Boggio-Pasqua M, et al, Arginine52 controls the photoisomerization process in photoactive yellow protein., J Am Chem Soc, 2008, Vol:130, Pages:3250-3251(doi)
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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)
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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)
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Boggio-Pasqua M, Groenhof G, Schäfer LV, et al, Ultrafast deactivation channel for thymine dimerization., J Am Chem Soc, 2007, Vol:129, Pages:10996-10997, ISSN:0002-7863(doi)
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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)
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Garavelli M, Robb MA, Fernando Bernardi Memorial Issue - Preface, THEOR CHEM ACC, 2007, Vol:118, Pages:1-7, ISSN:1432-881X(doi)
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Lasorne B, Robb MA, Worth GA, Direct quantum dynamics using variational multi-configuration Gaussian wavepackets. Implementation details and test case., Phys Chem Chem Phys, 2007, Vol:9, Pages:3210-3227, ISSN:1463-9076(doi)
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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)
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Groenhof G, Schäfer LV, Boggio-Pasqua M, et al, Ultrafast deactivation of an excited cytosine-guanine base pair in DNA., J Am Chem Soc, 2007, Vol:129, Pages:6812-6819, ISSN:0002-7863(doi)
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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)
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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)
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Shapiro A, Landee CP, Turnbull MM, et al, Synthesis, structure, and magnetic properties of an antiferromagnetic spin-ladder complex: Bis(2,3-dimethylpyridinium) tetrabromocuprate, J AM CHEM SOC, 2007, Vol:129, Pages:952-959, ISSN:0002-7863(doi)
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Schafer LV, Groenhof G, Klingen AR, et al, Photoswitching of the fluorescent protein asFP595: Mechanism, proton pathways, and absorption spectra, ANGEW CHEM INT EDIT, 2007, Vol:46, Pages:530-536, ISSN:1433-7851(doi)
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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)
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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)
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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)
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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)
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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)
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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)
Gomez I, Reguero M, Robb MA, Efficient photochemical merocyanine-to-spiropyran ring closure mechanism through an extended conical intersection seam. A model CASSCF/CASPT2 study, J PHYS CHEM A, 2006, Vol:110, Pages:3986-3991, ISSN:1089-5639(doi)
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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)
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Deumal M, Giorgi G, Robb MA, et al, 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, EUR J INORG CHEM, 2005, Pages:4697-4706, ISSN:1434-1948(doi)
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Deumal M, Robb MA, Novoa JJ, 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, 2005, Vol:24, Pages:2368-2376, ISSN:0277-5387(doi)
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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)
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Paterson MJ, Robb MA, Blancafort L, et al, Mechanism of an exceptional class of photostabilizers: A seam of conical intersection parallel to excited state intramolecular proton transfer (ESIPT) in o-hydroxyphenyl-(1,3,5)-triazine, J PHYS CHEM A, 2005, Vol:109, Pages:7527-7537, ISSN:1089-5639(doi)
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Blancafort L, Cohen B, Hare PM, et al, Singlet excited-state dynamics of 5-fluorocytosine and cytosine: An experimental and computational study, J PHYS CHEM A, 2005, Vol:109, Pages:4431-4436, ISSN:1089-5639(doi)
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Gomez I, Reguero M, Boggio-Pasqua M, et al, Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist, J AM CHEM SOC, 2005, Vol:127, Pages:7119-7129, ISSN:0002-7863(doi)
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Hunt PA, Robb MA, Systematic control of photochemistry: The dynamics of photoisomerization of a model cyanine dye, J AM CHEM SOC, 2005, Vol:127, Pages:5720-5726, ISSN:0002-7863(doi)
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Blancafort L, Hunt P, Robb MA, Intramolecular electron transfer in bis(methylene) adamantyl radical cation: A case study of diabatic trapping, J AM CHEM SOC, 2005, Vol:127, Pages:3391-3399, ISSN:0002-7863(doi)
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Merchan M, Serrano-Andres L, Robb MA, et al, Triplet-state formation along the ultrafast decay of excited singlet cytosine, J AM CHEM SOC, 2005, Vol:127, Pages:1820-1825, ISSN:0002-7863(doi)
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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
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Deumal M, Bearpark MI, 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, CHEM-EUR J, 2004, Vol:10, Pages:6422-6432, ISSN:0947-6539(doi)
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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)
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Blancafort L, Robb MA, Key role of a threefold state crossing in the ultrafast decay of electronically excited cytosine, J PHYS CHEM A, 2004, Vol:108, Pages:10609-10614, ISSN:1089-5639(doi)
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Deumal M, Ribas-Arino J, Robb MA, et al, A first-principles analysis of the magnetism of Cu-II polynuclear coordination complexes: the case of [Cu-4(bpy)(4)(aspartate)(2)(H2O)(3)](ClO4)(4)center dot 2.5H(2)O, MOLECULES, 2004, Vol:9, Pages:757-770, ISSN:1420-3049
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Weingart O, Migani A, Olivucci M, et al, Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics, J PHYS CHEM A, 2004, Vol:108, Pages:4685-4693, ISSN:1089-5639(doi)
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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)
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Groenhof G, Bouxin-Cademartory M, Hess B, et al, Photoactivation of the photoactive yellow protein: Why photon absorption triggers a trans-to-cis lsomerization of the chromophore in the protein, J AM CHEM SOC, 2004, Vol:126, Pages:4228-4233, ISSN:0002-7863(doi)
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Paterson MJ, Robb MA, Blancafort L, et al, Theoretical study of benzotriazole UV photostability: Ultrafast deactivation through coupled proton and electron transfer triggered by a charge-transfer state, J AM CHEM SOC, 2004, Vol:126, Pages:2912-2922, ISSN:0002-7863(doi)
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Worth GA, Robb MA, Burghardt I, A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets, FARADAY DISCUSSIONS, 2004, Vol:127, Pages:307-323, ISSN:1364-5498(doi)
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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)
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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)
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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)
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Klene M, Robb MA, Blancafort L, et al, A new efficient approach to the direct restricted active space self-consistent field method, J CHEM PHYS, 2003, Vol:119, Pages:713-728, ISSN:0021-9606(doi)
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Migani A, Robb MA, Olivucci M, Relationship between photoisomerization path and intersection space in a retinal chromophore model, J AM CHEM SOC, 2003, Vol:125, Pages:2804-2808, ISSN:0002-7863(doi)
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Worth GA, Hunt P, Robb MA, Nonadiabatic dynamics: A comparison of surface hopping direct dynamics with quantum wavepacket calculations, J PHYS CHEM A, 2003, Vol:107, Pages:621-631, ISSN:1089-5639(doi)
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Paterson MJ, Blancafort L, Wilsey S, et al, Photoinduced electron transfer in squaraine dyes: Sensitization of large band gap semiconductors, J PHYS CHEM A, 2002, Vol:106, Pages:11431-11439, ISSN:1089-5639(doi)
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Paterson MJ, Hunt PA, Robb MA, et al, Non-adiabatic direct dynamics study of chromium hexacarbonyl photodissociation, J PHYS CHEM A, 2002, Vol:106, Pages:10494-10504, ISSN:1089-5639(doi)
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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
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Ismail N, Blancafort L, Olivucci M, et al, Ultrafast decay of electronically excited singlet cytosine via pi,pi* to n(o)pi* state switch, J AM CHEM SOC, 2002, Vol:124, Pages:6818-6819, ISSN:0002-7863(doi)
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Blancafort L, Gonzalez D, Olivucci M, et al, Quenching of tryptophan (1)(pi,pi(star)) fluorescence induced by intramolecular hydrogen abstraction via an aborted decarboxylation mechanism, J AM CHEM SOC, 2002, Vol:124, Pages:6398-6406, ISSN:0002-7863(doi)
Authors:Blancafort L, Gonzalez D, Olivucci M, Robb MA
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
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
Worth,G.A. , Robb,M.A. , Applying direct molecular dynamics to non-adiabatic systems, Advances in Chemical Physics, 2002, Vol:124, Pages:355-432, ISSN:0065-2385
Authors:Worth,G.A. , Robb,M.A.
Deumal,M. , Bearpark,M.J. , Novoa,J.J. , et al, 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, 2002, Vol:106, Pages:1299-1315, ISSN:1089-5639
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
Blancafort L, Jolibois F, Olivucci M, et al, Potential energy surface crossings and the mechanistic spectrum for intramolecular electron transfer in organic radical cations, J AM CHEM SOC, 2001, Vol:123, Pages:722-732, ISSN:0002-7863(doi)
Authors:Blancafort L, Jolibois F, Olivucci M, Robb MA
Sinicropi A, Pogni R, Basosi R, et al, Fluorescence quenching by sequential hydrogen, electron, and proton transfer in the proximity of a conical intersection, ANGEW CHEM INT EDIT, 2001, Vol:40, Pages:4185-4189, ISSN:1433-7851
Authors:Sinicropi A, Pogni R, Basosi R, Robb MA, Gramlich G, Nau WM, Olivucci M
Robb,M.A. , Garavelli,M. , Olivucci,M. , et al, A computational strategy for organic photochemistry, Rev.Comp.Chem., 2000, Vol:15, Pages:87-146
Jolibois,F. , Bearpark,M.J. , 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, Journal of the American Chemical Society, 2000, Vol:122, Pages:5801-5810
Bernardi,F. , Olivucci,M. , Robb,M.A. , et al, An ab initio study of the photochemical decomposition of 3,3-dimethyldiazirine, Journal of Organic Chemistry, 2000, Vol:65, Pages:7847-7857
Bearpark,M.J. , Robb,M.A. , Comment on "Fluorescence of antiaromatic systems: An experimental and theoretical study of 1,3,5-tri-tert-butylpentalene", Journal of Physical Chemistry, 2000, Vol:104, Pages:1075-1077
Authors:Bearpark,M.J. , Robb,M.A.
Gonzalez-Luque,R. , Garavelli,M. , Bernardi,F. , et al, 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, 2000, Vol:97, Pages:9379-9384
Wilsey,S. , Gonzalez,L. , Robb,M.A. , et al, Ground- and excited-state surfaces for the [2+2]-photocycloaddition of alpha,beta-enones to alkenes, Journal of the American Chemical Society, 2000, Vol:122, Pages:5866-5876
Fernandez,E. , Blancafort,L. , Olivucci,M. , et al, Intramolecular electron transfer: Independent (ground state) adiabatic (chemical) and nonadiabatic reaction pathways in bis(hydrazine) radical cations, Journal of the American Chemical Society, 2000, Vol:122, Pages:7528-7533
Klene,M. , Robb,M.A. , Frisch,M.J. , et al, Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF (Abstract), Journal of Chemical Physics, 2000, Vol:113, Pages:5653-5665
Robb,M.A. , 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., 2000, Vol:103, Pages:317-321
Authors:Robb,M.A.
Garavelli,M. , Smith,B.R. , Bearpark,M.J. , et al, Relaxation paths and dynamics of photoexcited polyene chains: Evidence for creation and annihilation of neutral soliton pairs, Journal of the American Chemical Society, 2000, Vol:122
Castano,O. , Frutos,L.M. , Palmeiro,R. , et al, The valence isomerization of cyclooctatetraene to semibullvalene, Angewandte Chemie-International Edition in English, 2000, Vol:39, Pages:2095-2097
Robb,M.A. , Bearpark,M.J. , Celani,P. , et al, Theoretical modelling as a possible tool in the design of photochromic systems, Molecular Crystals and Liquid Crystals, 2000, Vol:344, Pages:31-39
Sanchez-Galvez,A. , Hunt,P. , Robb,M.A. , et al, Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines (Abstract), Journal of the American Chemical Society, 2000, Vol:122, Pages:2911-2924
Bearpark,M.J. , Robb,M.A. , Yamamoto,N. , A CASSCF Study of the Cyclopentadienyl Radical: Conical Intersections and the Jahn Teller Effect, Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 1999, Vol:55, Pages:639-646
Authors:Bearpark,M.J. , Robb,M.A. , Yamamoto,N.
Lafuente,P. , Novoa,J.J. , Bearpark,M.J. , 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
Cossi,M. , Barone,V. , Robb,M.A. , A direct procedure for the evaluation of solvent effects in MC-SCF calculations, Journal of Chemical Physics, 1999, Vol:111, Pages:5295-5302
Authors:Cossi,M. , Barone,V. , Robb,M.A.
Garavelli,M. , Bernardi,F. , Robb,M.A. , et al, Abstract: The short-chain acroleiniminium and pentadieniminium cations: Towards a model for retinal photoisomerization, Journal of Molecular Structure (Theoretical Chemistry), 1999, Vol:463, Pages:59-64
Bearpark,M.J. , Celani,P. , Olivucci,M. , et al, Characterisation of the Indacene S0/S1 Conical Intersection. An MMVB and CASSCF study, Molecular Physics, 1999, Vol:96, Pages:645-652
Garavelli,M. , Frabboni,B. , Fato,M. , et al, Photochemistry of Highly Alkylated Dienes: Computational Evidence for Concerted Production of Strained Bicyclobutanes, Journal of the American Chemical Society, 1999, Vol:121, Pages:1357-1545
Wilsey,S. , Bernardi,F. , Olivucci,M. , et al, The Chemiluminescent Decomposition of 1,2-Dioxetane, Journal of Physical Chemistry A, 1999, Vol:103, Pages:1669-1677
Garavelli,M. , Bernardi,F. , Olivucci,M. , et al, A DFT study of the reactions between singlet oxygen and a carotenoid model, Journal of the American Chemical Society, 1998, Vol:120, Pages:10210-10222
Yamamoto,N. , Olivucci,M. , Celani,P. , et al, An MC-SCF / MP2 Study of Photochemistry of 2,3-Diazabicyclo[2.2.1]hept-2 ene, Journal of the American Chemical Society, 1998, Vol:120, Pages:2391-2407
Venturini,A. , Bernardi,F. , Olivucci,M. , et al, Dimerization of silaethylene: Computational evidence for a novel mechanism for the formation of 1,3-disilacyclobutane via a 1,2 approach, Journal of the American Chemical Society, 1998, Vol:120, Pages:1912-1913
Nau,W.M. , Greiner,G. , Rau,H. , et al, Discrimination between hydrogen atom and proton abstraction in the quenching of n,p* singlet-excited states by protic solvents, Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics, 1998, Vol:102, Pages:486-492
Garavelli,M. , Bernardi,F. , Celani,P. , et al, Minimum energy paths in the excited and ground states of short protonated Schiff bases and of the analogous polyenes, Journal of Photochemistry and Photobiology A-Chemistry, 1998, Vol:114, Pages:109-116
Klein,S. , Bearpark,M.J. , Smith,B.R. , et al, Mixed State "on the fly" Non-adiabatic Dynamics: the Role of the Conical Intersection Topology, Chemical Physics Letters, 1998, Vol:293, Pages:259-266
Deumal,M. , Novoa,J.J. , Bearpark,M.J. , et al, On the validity of the McConnell-I model of ferromagnetic interactions: The [2.2]paracyclophane example, Journal of Physical Chemistry A, 1998, Vol:102, Pages:8404-8412
Garavelli,M. , Vreven,T. , Celani,P. , et al, Photoisomerization Path for a Realistic Retinal Chromophore Model: the Nonatetraenimminium Cation, Journal of the American Chemical Society, 1998, Vol:120, Pages:1285-1288
Nau,W.M. , Greiner,G. , Wall,J. , et al, The mechanism for hydrogen abstraction by n,p* excited singlet states: Evidence for thermal activation and deactivation through a conical intersection, Angewandte Chemie-International Edition in English, 1998, Vol:37, Pages:98-101
Reguero,M. , Bernardi,F. , Olivucci,M. , et al, A model study of the mechanism of the type B (di-p-methane) and lumiketone rearrangement in rotationally constrained a,b- enones, Journal of Organic Chemistry, 1997, Vol:62, Pages:6897-6902
Vreven,T. , Bernardi,F. , Garavelli,M. , et al, Ab initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model, Journal of the American Chemical Society, 1997, Vol:119, Pages:12687-12688
Bearpark,M.J. , Bernardi,F. , Olivucci,M. , et al, Benchmarking MMVB: The Photophysics of Styrene and Indene, Journal of Physical Chemistry A, 1997, Vol:101, Pages:8395-8401
Celani,P. , Bernardi,F. , Robb,M.A. , et al, Benzopyran: Model for Photochemical Ring Opening in Spyropyran Compounds, Journal of the American Chemical Society, 1997, Vol:119, Pages:10815-10820
Bernardi,F. , Bottoni,A. , Calcinari,M. , et al, Comparison between CASPT2 and DFT in the study of Ni(C2H4)(2) complexes, Journal of Physical Chemistry A, 1997, Vol:101, Pages:6310-6314
Bernardi,F. , Olivucci,M. , Michl,J. , et al, Conical Intersections in the Theory of Organic Singlet Photochemistry, The Spectrum, 1997, Vol:9, Pages:1-5
Bearpark,M.J. , Bernardi,F. , Olivucci,M. , et al, Cooperating rings in cis-Stilbene lead to an S0/S1 conical intersection, Journal of Physical Chemistry A, 1997, Vol:101, Pages:3841-3847
Garavelli,M. , Celani,P. , Bernardi,F. , et al, Force fields for ''ultrafast'' photochemistry: The S2 (1Bu)->S1(2Ag)->S0 (1Ag) reaction path for all-trans-hexa-1,3,5-triene, Journal of the American Chemical Society, 1997, Vol:119, Pages:11487-11494
Bernardi,F. , Bottoni,A. , Canepa,C. , et al, MCSCF/MP2 study of the cheletropic addition of singlet and triplet CF2 and C(OH)(2) to the ethene double bond, Journal of Organic Chemistry, 1997, Vol:62, Pages:2018-2025
Bearpark,M.J. , Deumal,M. , Robb,M.A. , et al, Modelling Photochemical [4 + 4] Cycloadditions : Conical Intersections Located With CASSCF for Butadiene+Butadiene, Journal of the American Chemical Society, 1997, Vol:119, Pages:709-718
Garavelli,M. , Celani,P. , Fato,M. , et al, Relaxation Paths from a Conical Intersection: The Mechanism of Product-Formation in Cyclohexadiene/Hexatriene Photochemical Interconversion, Journal of Physical Chemistry A, 1997, Vol:101, Pages:2023-2032
Garavelli,M. , Celani,P. , Bernardi,F. , et al, The C5H6NH2(+) Protonated Schiff Base: an Ab-initio "Minimal" Model for Retinal Photoisomerization, Journal of the American Chemical Society, 1997, Vol:119, Pages:6891-6901
Bernardi,F. , Olivucci,M. , Robb,M.A. , The role of conical intersections and excited state reaction paths in photochemical pericyclic reactions, Photochemistry and Photobiology A-Chemistry, 1997, Vol:105, Pages:365-371
Authors:Bernardi,F. , Olivucci,M. , Robb,M.A.
Bernardi,F. , Garavelli,M. , Olivucci,M. , et al, Trans->cis isomerization in long linear polyenes as beta-carotene models: a comparative CAS-PT2 and DPT study, Molecular Physics, 1997, Vol:92, Pages:359-364
Clifford,S. , Bearpark,M.J. , Robb,M.A. , A Hybrid MC-SCF Method: Generalised Valence Bond (GVB) with Complete Active Space SCF (CASSCF), Chemical Physics Letters, 1996, Vol:255, Pages:320-320
Authors:Clifford,S. , Bearpark,M.J. , Robb,M.A.
Bearpark,M.J. , Bernardi,F. , Olivucci,M. , et al, Can Fulvene S1 Decay Be Controlled? A CASSCF study with MMVB dynamics, Journal of the American Chemical Society, 1996, Vol:118, Pages:5254-5260
Clifford,S. , Bearpark,M.J. , Bernardi,F. , et al, Conical Intersection Pathways in the Photocycloaddition of Ethene and Benzene: A CASSCF Study with MMVB Dynamics, Journal of the American Chemical Society, 1996, Vol:118, Pages:7353-7360
Celani,P. , Bernardi,F. , Robb,M.A. , et al, Do Photochemical Ring-Openings Occur on the Spectroscopic State? 1B2 Pathways for the Cyclohexadiene/Hexatriene Photochemical Interconversion, Journal of Physical Chemistry, 1996, Vol:100, Pages:19364-19366
Bernardi,F. , Robb,M.A. , Olivucci,M. , Potential Energy Surface Crossings in Organic Photochemistry, Chemical Society Reviews, 1996, Vol:25, Pages:321-328
Authors:Bernardi,F. , Robb,M.A. , Olivucci,M.
Bearpark,M.J. , Bernardi,F. , Olivucci,M. , et al, Potential Energy Surfaces of Pseudo-Aromatic Molecules: an MMVB and CASSCF study of Pentalene, International Journal of Quantum Chemistry, 1996, Vol:69, Pages:505-512
Bearpark,M.J. , Bernardi,F. , Clifford,S. , et al, The Azulene S1 State Decays via a Conical Intersection: A CASSCF Study with MMVB Dynamics, Journal of the American Chemical Society, 1996, Vol:118, Pages:169-175
Wilsey,S. , Bearpark,M.J. , Bernardi,F. , et al, The Mechanism of the Oxadi-p-methane and [1,3]-acyl Sigmatropic Rearrangements of beta,gamma-enones: A Theoretical Study, Journal of the American Chemical Society, 1996, Vol:118, Pages:176-184
Wilsey,S. , Bearpark,M.J. , Bernardi,F. , et al, The Role of Degenerate Biradicals in the Photorearrangement of Acylcyclopropenes to Furans, Journal of the American Chemical Society, 1996, Vol:118, Pages:4469-4479
Garavelli,M. , Celani,P. , Yamamoto,N. , et al, The Structure of the Non-adiabatic Photochemical trans->cis Isomerization Channel in all-trans Octatetraene, Journal of the American Chemical Society, 1996, Vol:118, Pages:11656-11657
Smith,B.R. , Bearpark,M.J. , Robb,M.A. , et al, "Classical Wavepacket" Dynamics through a Conical Intersection: Application to the S1/S0 Conical Intersection in Benzene, Chemical Physics Letters, 1995, Vol:242, Pages:27-32
Bernardi,F. , Celani,P. , Olivucci,M. , et al, A theoretical Study of the Aromatic Character of the Transition States of Allowed and Forbidden Reactions, Journal of the American Chemical Society, 1995, Vol:117, Pages:10531-10536
Bernardi,F. , Pappalardo,R.R. , Robb,M.A. , et al, An ab-initio MC-SCF study of the Solvent Effects in polar and non-polar [2+2] Cycloadditions, Journal of Molecular Structure (Theoretical Chemistry), 1995, Vol:357, Pages:33-36
Bearpark,M.J. , Olivucci,M. , Wilsey,S. , et al, An MC-SCF Study of Styrene Singlet-State Photoisomerization, Journal of the American Chemical Society, 1995, Vol:117, Pages:6944-6953
Robb,M.A. , Bernardi,F. , Olivucci,M. , Conical Intersections as a Mechanistic Feature of Organic Photochemistry, Pure and Applied Chemistry, 1995, Vol:67, Pages:783-789
Authors:Robb,M.A. , Bernardi,F. , Olivucci,M.
Celani,P. , Bernardi,F. , Olivucci,M. , et al, Excited-state reaction pathways for s-cis buta-1,3-diene, Journal of Physical Chemistry, 1995, Vol:102, Pages:5733-5733
Rossi,I. , Olivucci,M. , Bernardi,F. , et al, Falling Down the Singlet Manifold. A CAS-SCF Mechanistic Study of the Far-UV Photochemistry of Hexa-1,5-dienes, Journal of Physical Chemistry, 1995, Vol:99, Pages:6757-6759
Bernardi,F. , Olivucci,M. , Robb,M.A. , Following Reaction Paths in Organic Photochemistry: The Special Role of Surface Crossings, Pure and Applied Chemistry, 1995, Vol:67, Pages:17-24
Authors:Bernardi,F. , Olivucci,M. , Robb,M.A.
Celani,P. , Robb,M.A. , Garavelli,M. , et al, Geometry Optimisation on a Hypersphere: Application to Finding Reaction Paths from a Conical Intersection, Chemical Physics Letters, 1995, Vol:243, Pages:1-8
Celani,P. , Garavelli,M. , Ottani,S. , et al, Molecular Trigger for the Radiationless Deactivation of Photoexcited Conjugated Hydrocarbons, Journal of the American Chemical Society, 1995, Vol:117, Pages:11584-11585
Venturini,A. , Vreven,T. , Bernardi,F. , et al, The Mechanism of Photodegradation of Polysilanes: A relaxed Crossection of the Conical Intersection Hyperline in 2-Methyl-Trisilane, Organometallics, 1995, Vol:14, Pages:4953-4956
Bearpark,M.J. , Robb,M.A. , Schlegel,H.B. , A Direct Method for the Location of the Lowest Energy Point on a Potential Surface Crossing, Chemical Physics Letters, 1994, Vol:223, Pages:269-274
Authors:Bearpark,M.J. , Robb,M.A. , Schlegel,H.B.
Bernardi,F. , Bottoni,A. , Olivucci,M. , et al, Ab initio MC-SCF study of Thermal and Photochemical [2+2] Cycloadditions, Journal of the Chemical Society-Faraday Transactions, 1994, Vol:90
Palmer,I.J. , Bernardi,F. , Olivucci,M. , et al, An MC-SCfF Study of the (Photochemical) Paterno-Buchi reaction, Journal of the American Chemical Society, 1994, Vol:116, Pages:2121-2132
Olivucci,M. , Bernardi,F. , Ragazos,I.N. , et al, Excited state cis-trans Isomerisation of cis-Hexatriene. A CAS-SCF Study, Journal of the American Chemical Society, 1994, Vol:116, Pages:1077-1085
Reguero,M. , Olivucci,M. , Bernardi,F. , et al, Excited state Potential Surface Crossings in Acrolein: A model for Understanding the Photophysics and Photochemistry of alpha,beta-enones, Journal of the American Chemical Society, 1994, Vol:116, Pages:2103-2114
Yamamoto,N. , Bernardi,F. , Olivucci,M. , et al, Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study, Journal of the American Chemical Society, 1994, Vol:116, Pages:2064-2074
Bearpark,M.J. , Robb,M.A. , Bernardi,F. , et al, Molecular mechanics valence bond methods for large active spaces. Application to Conjugated Polycyclic Hydrocarbons, 1994, Vol:217, Pages:513-519
Olivucci,M. , Bernardi,F. , Ottani,S. , et al, Substituent Effects in Buta-1,3-diene Photochemistry: A CAS-SCF Study of 2,3-dimethylbutadiene and 2-cyanobutadiene Excited State Reaction Paths, Journal of the American Chemical Society, 1994, Vol:116, Pages:2034-2048
Celani,P. , Ottani,S. , Olivucci,M. , et al, What happens during the picoseconds lifetime of 2A1 cyclohexa-1,3-diene? A CAS-SCF study of the cyclohexadiene/hexatriene photochemical interconversion, Journal of the American Chemical Society, 1994, Vol:116, Pages:10141-10151
REGUERO M, PAPPALARDO RR, ROBB MA, et al, AN MCSCF STUDY OF THE EFFECT OF SUBSTITUENTS AND SOLVENT ON THE [2+2]CYCLOADDITION OF TERT-BUTYLCYANOKETENE TO PHENYLETHENE, J CHEM SOC PERK T 2, 1993, Pages:1499-1502, ISSN:0300-9580
Authors:REGUERO M, PAPPALARDO RR, ROBB MA, RZEPA HS
Olivucci,M. , Ragazos,I.N. , Bernardi,F. , et al, A Conical Intersection Mechanism for the photochemistry of Butadiene, Journal of the American Chemical Society, 1993, Vol:115, Pages:3710-3721
Reguero,M. , Bernardi,F. , Jones,H. , et al, A Mechanism for the Singlet Di-p-methane Rearrangement, Journal of the American Chemical Society, 1993, Vol:115, Pages:2073-2074
Bernardi,F. , Bongini,A. , Cainelli,G. , et al, A theoretical Study of the Aldol Condensation with Imine-type Electrophiles, Journal of Organic Chemistry, 1993, Vol:58, Pages:750-755
Reguero,M. , Pappalardo,R.R. , Robb,M.A. , et al, An MCSCF study of the effect of Substituents and Solvent on the [2+2] Cycloaddition of t Butylcyanoketene to Phenyl ethene, Journal of the Chemical Society-Perkin Transactions 1, 1993, Vol:II, Pages:1499-1502
Bernardi,F. , Robb,M.A. , Rossi,I. , et al, An MC-SCF Study of the Potential Enrgy Surface of the Reaction of Ethylene with Nitronium Ion, Journal of Organic Chemistry, 1993, Vol:58, Pages:7074-7078
Palmer,I.J. , Ragazos,I.N. , Bernardi,F. , et al, An MC-SCF Study of the S1 and S2 Photochemical Reactions of Benzene, Journal of the American Chemical Society, 1993, Vol:115, Pages:673-682
Pappalardo,R.R. , Reguero,M. , Robb,M.A. , et al, Calculation of Solvatochromic Shifts using MC-SCF Theory: The n-p* Transition of Acetone, Chemical Physics Letters, 1993, Vol:212, Pages:12-17
Bernardi,F. , Bottoni,A. , Olivucci,M. , et al, Does a concerted path exist for the head-to-tail 2ps+ 2ps cycloaddition of Silaethylene?, Journal of the American Chemical Society, 1993, Vol:115, Pages:3322-3323
Bernardi,F. , Olivucci,M. , Robb,M.A. , Modelling Photochemical Reactivity of Organic Systems: A new Challenge to Computational Chemistry, Israel Journal of Chemistry, 1993, Vol:33, Pages:256-276
Authors:Bernardi,F. , Olivucci,M. , Robb,M.A.
Bernardi,F. , Bottoni,A. , Rossi,I. , et al, Theoretical Study of Substituent effect on the Stability of Enolate ions, Journal of Molecular Structure (Theoretical Chemistry), 1993, Vol:300, Pages:157-169
Bernardi,F. , Ragazos,I.N. , Olivucci,M. , et al, A new Mechanistic Scenario for the Photochemical Transformation of Ergosterol: An MC-SCF and MM-VB Study, Journal of the American Chemical Society, 1992, Vol:114, Pages:8211-8220
Frisch,M.J. , Robb,M.A. , Ragazos,I.N. , et al, An Evaluation of 3 Algorithms for Direct MC-SCF, Chemical Physics Letters, 1992, Vol:189, Pages:524-528
Bernardi,F. , Olivucci,M. , Palmer,I.J. , et al, An MC-SCF study of the Thermal and Photochemical Cycloaddition of Dewar Benzene, Journal of Organic Chemistry, 1992, Vol:57, Pages:5081-5087
Bernardi,F. , Bottoni,A. , Robb,M.A. , An MC-SCF/MP2 Study of Methylene insertion-abstraction reactions with C-H and C-Cl bonds, Molecular Physics, 1992, Vol:77, Pages:51-60
Authors:Bernardi,F. , Bottoni,A. , Robb,M.A.
Bernardi,F. , Olivucci,M. , Robb,M.A. , Can a Photochemical Reaction be Concerted? A theoretical Study of the Photochemical Sigmatropic Rearrangement of But-1-ene, Journal of the American Chemical Society, 1992, Vol:114, Pages:5805-5812
Authors:Bernardi,F. , Olivucci,M. , Robb,M.A.
Ragazos,I.N. , Robb,M.A. , Bernardi,F. , et al, Optimisation and Characterisation of the Lowest Energy Point on a Conical Intersection using an MC-SCF Lagrangian, Chemical Physics Letters, 1992, Vol:197, Pages:217-217
Bernardi,F. , Olivucci,M. , Robb,M.A. , Simulation of MC-SCF Results on Co-valent Organic Multi-bond Reactions: Molecular Mechanics with Valence-Bond (MM-VB), Journal of the American Chemical Society, 1992, Vol:114, Pages:1606-1616
Authors:Bernardi,F. , Olivucci,M. , Robb,M.A.
Bernardi,F. , Bottoni,A. , Olivucci,M. , et al, The Existence and Stability of Singlet Tetramethylene Bi-radicals: An ab-initio MCSCF/MP2 Study, Chemical Physics Letters, 1992, Vol:192, Pages:229-235
Bernardi,F. , Ragazos,I.N. , Olivucci,M. , et al, The Origin of the Nonstereospecificity in the Ring Opening of Alkyl-substituted Cyclobutenes, Journal of the American Chemical Society, 1992, Vol:114, Pages:2752-2754
Francisco,J.S. , Goldstein,A.N. , Robb,M.A. , et al, Theoretical Characterization of low-lying Electrinic States of FCO, Chemical Physics Letters, 1992, Vol:191, Pages:13-22
Robb MA, Conical Intersections in Organic Photochemistry, ln:Conical Intersections, Theory, Computation and Experiment,, Editor(s): Domke, Yarony, Koppel, World Scientific Publishing, 2011, Pages: 3-50, ISBN:978-981-4313-44-5
Authors: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
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
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Authors:Groenhof G, Schaefer LV, Boggio-Pasqua M, Grubmueller H, Robb MA
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
Deumal M, LeRoux S, Rawson JM, et al, A theoretical study of the magnetism of the alpha-p-cyano-tetrafluorophenyl-dithiadiazolyl radical using a first principles bottom-up procedure, 2007, Pages:1949-1958, ISSN:0277-5387(doi)
Authors:Deumal M, LeRoux S, Rawson JM, Robb MA, Novoa JJ
Weingart O, Buss V, Robb MA, Excited state molecular dynamics of retinal model chromophores, International Symposium on Structure and Dynamics of Heterogeneous Systems, 2005, Pages:17-24
Authors:Weingart O, Buss V, Robb MA
Deumal M, Robb MA, Novoa JJ, The mechanism of the magnetic interaction in the beta phase of the p-(nitro)phenyl nitronyl nitroxide (KAXHAS). A bottom-up study using only ab initio data, 2003, Pages:1935-1944, ISSN:0277-5387(doi)
Authors:Deumal M, Robb MA, Novoa JJ
Deumal M, Landee CP, Novoa JJ, et al, Through space magnetic exchange in tetrabromocuprates: theoretical considerations, 2003, Pages:2235-2239, ISSN:0277-5387(doi)
Authors:Deumal M, Landee CP, Novoa JJ, Robb MA, Turnbull MM
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