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Michael A. Robb, Ph.D - Publications

Affiliations: 
Chemistry Imperial College, London, London, England, United Kingdom 
Area:
Computational chemistry
Website:
http://www3.imperial.ac.uk/people/mike.robb

217 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Tran T, Jenkins AJ, Worth GA, Robb MA. The quantum-Ehrenfest method with the inclusion of an IR pulse: Application to electron dynamics of the allene radical cation. The Journal of Chemical Physics. 153: 031102. PMID 32716173 DOI: 10.1063/5.0015937  1
2019 Tran T, Segarra-Martí J, Bearpark MJ, Robb MA. Molecular Vertical Excitation Energies Studied with First Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States. The Journal of Physical Chemistry. A. PMID 31150228 DOI: 10.1021/Acs.Jpca.9B03715  1
2018 Spinlove KE, Richings GW, Robb MA, Worth GA. Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide. Faraday Discussions. PMID 30238103 DOI: 10.1039/C8Fd00090E  1
2018 Jenkins AJ, Spinlove KE, Vacher M, Worth GA, Robb MA. The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations. The Journal of Chemical Physics. 149: 094108. PMID 30195291 DOI: 10.1063/1.5038428  1
2017 Vacher M, Bearpark MJ, Robb MA, Malhado JP. Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence. Physical Review Letters. 118: 083001. PMID 28282194 DOI: 10.1103/Physrevlett.118.083001  1
2016 Jenkins AJ, Vacher M, Twidale RM, Bearpark MJ, Robb MA. Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence. The Journal of Chemical Physics. 145: 164103. PMID 27802616 DOI: 10.1063/1.4965436  1
2016 Vacher M, Albertani FE, Jenkins AJ, Polyak I, Bearpark MJ, Robb MA. Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane. Faraday Discussions. PMID 27722360 DOI: 10.1039/C6Fd00067C  1
2016 Jenkins AJ, Vacher M, Bearpark MJ, Robb MA. Publisher's Note: "Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations" [J. Chem. Phys. 144, 104110 (2016)]. The Journal of Chemical Physics. 144: 129902. PMID 27036485 DOI: 10.1063/1.4945319  0.36
2016 Jenkins AJ, Vacher M, Bearpark MJ, Robb MA. Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations. The Journal of Chemical Physics. 144: 104110. PMID 26979684 DOI: 10.1063/1.4943273  0.36
2015 Meisner J, Vacher M, Bearpark MJ, Robb MA. Geometric Rotation of the Nuclear Gradient at a Conical Intersection: Extension to Complex Rotation of Diabatic States. Journal of Chemical Theory and Computation. 11: 3115-22. PMID 26575748 DOI: 10.1021/Acs.Jctc.5B00364  1
2015 Vacher M, Mendive-Tapia D, Bearpark MJ, Robb MA. Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion. The Journal of Chemical Physics. 142: 094105. PMID 25747059 DOI: 10.1063/1.4913515  1
2015 Vacher M, Meisner J, Mendive-Tapia D, Bearpark MJ, Robb MA. Electronic control of initial nuclear dynamics adjacent to a conical intersection. The Journal of Physical Chemistry. A. 119: 5165-72. PMID 25466408 DOI: 10.1021/Jp509774T  1
2015 Vacher M, Steinberg L, Jenkins AJ, Bearpark MJ, Robb MA. Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width Physical Review a - Atomic, Molecular, and Optical Physics. 92. DOI: 10.1103/Physreva.92.040502  1
2015 Sanchez-Gonzalez A, Barillot TR, Squibb RJ, Kolorenč P, Agaker M, Averbukh V, Bearpark MJ, Bostedt C, Bozek JD, Bruce S, Montero SC, Coffee RN, Cooper B, Cryan JP, Dong M, ... ... Robb MA, et al. Auger electron and photoabsorption spectra of glycine in the vicinity of the oxygen K-edge measured with an X-FEL Journal of Physics B: Atomic, Molecular and Optical Physics. 48. DOI: 10.1088/0953-4075/48/23/234004  0.36
2015 Santolini V, Malhado JP, Robb MA, Garavelli M, Bearpark MJ. Photochemical reaction paths of cis-dienes studied with RASSCF: The changing balance between ionic and covalent excited states Molecular Physics. 113: 1978-1990. DOI: 10.1080/00268976.2015.1025880  1
2015 Li Q, Mennucci B, Robb MA, Blancafort L, Curutchet C. Polarizable QM/MM multiconfiguration self-consistent field approach with state-specific corrections: Environment effects on cytosine absorption spectrum Journal of Chemical Theory and Computation. 11: 1674-1682. DOI: 10.1021/ct5010388  1
2014 Mendive-Tapia D, Perrier A, Bearpark MJ, Robb MA, Lasorne B, Jacquemin D. New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes. Physical Chemistry Chemical Physics : Pccp. 16: 18463-71. PMID 25069429 DOI: 10.1039/C4Cp03001J  1
2014 Vacher M, Bearpark MJ, Robb MA. Communication: oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations. The Journal of Chemical Physics. 140: 201102. PMID 24880259 DOI: 10.1063/1.4879516  1
2014 Lasorne B, Jornet-Somoza J, Meyer HD, Lauvergnat D, Robb MA, Gatti F. Vertical transition energies vs. absorption maxima: illustration with the UV absorption spectrum of ethylene. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 119: 52-8. PMID 23711543 DOI: 10.1016/J.Saa.2013.04.078  1
2014 Perveaux A, Lauvergnat D, Lasorne B, Gatti F, Robb MA, Halász GJ, Vibók A. Attosecond electronic and nuclear quantum photodynamics of ozone: Time-dependent Dyson orbitals and dipole Journal of Physics B: Atomic, Molecular and Optical Physics. 47. DOI: 10.1088/0953-4075/47/12/124010  1
2014 Robb MA. In this molecule there must be a conical intersection Advances in Physical Organic Chemistry. 48: 189-228. DOI: 10.1016/B978-0-12-800256-8.00003-5  1
2014 Vacher M, Mendive-Tapia D, Bearpark MJ, Robb MA. The second-order Ehrenfest method: A practical CASSCF approach to coupled electron-nuclear dynamics Theoretical Chemistry Accounts. 133: 1-12. DOI: 10.1007/S00214-014-1505-6  1
2013 Mendive-Tapia D, Vacher M, Bearpark MJ, Robb MA. Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection. The Journal of Chemical Physics. 139: 044110. PMID 23901963 DOI: 10.1063/1.4815914  1
2013 Serrano-Pérez JJ, de Vleeschouwer F, de Proft F, Mendive-Tapia D, Bearpark MJ, Robb MA. How the conical intersection seam controls chemical selectivity in the photocycloaddition of ethylene and benzene. The Journal of Organic Chemistry. 78: 1874-86. PMID 23190082 DOI: 10.1021/Jo3017549  1
2013 Halász GJ, Perveaux A, Lasorne B, Robb MA, Gatti F, Vibók A. Simulation of laser induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale Optics Infobase Conference Papers. DOI: 10.1364/Ls.2013.Lw5H.1  1
2013 Halász GJ, Perveaux A, Lasorne B, Robb MA, Gatti F, Vibók A. Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule Physical Review a - Atomic, Molecular, and Optical Physics. 88. DOI: 10.1103/Physreva.88.023425  1
2013 Halász GJ, Perveaux A, Lasorne B, Robb MA, Gatti F, Vibók A. Attosecond electronic and nuclear quantum photodynamics of the ozone molecule Aip Conference Proceedings. 1565: 19-23. DOI: 10.1063/1.4833688  1
2013 Ruiz-Barragan S, Robb MA, Blancafort L. Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps Journal of Chemical Theory and Computation. 9: 1433-1442. DOI: 10.1021/ct301059t  1
2012 Mendive-Tapia D, Lasorne B, Worth GA, Robb MA, Bearpark MJ. Towards converging non-adiabatic direct dynamics calculations using frozen-width variational gaussian product basis functions. The Journal of Chemical Physics. 137: 22A548. PMID 23249085 DOI: 10.1063/1.4765087  1
2012 Jornet-Somoza J, Lasorne B, Robb MA, Meyer HD, Lauvergnat D, Gatti F. A generalised 17-state vibronic-coupling Hamiltonian model for ethylene. The Journal of Chemical Physics. 137: 084304. PMID 22938230 DOI: 10.1063/1.4745861  1
2012 Boggio-Pasqua M, Burmeister CF, Robb MA, Groenhof G. Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations. Physical Chemistry Chemical Physics : Pccp. 14: 7912-28. PMID 22534732 DOI: 10.1039/C2Cp23628A  1
2012 Halász GJ, Perveaux A, Lasorne B, Robb MA, Gatti F, Vibók A. Simulation of laser-induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/PhysRevA.86.043426  1
2012 Serrano-Pérez JJ, Bearpark MJ, Robb MA. The extended S 1/S 0 conical intersection seam for the photochemical 2+2 cycloaddition of two ethylene molecules Molecular Physics. 110: 2493-2501. DOI: 10.1080/00268976.2012.698757  1
2012 Blancafort L, Robb MA. A valence bond description of the prefulvene extended conical intersection seam of benzene Journal of Chemical Theory and Computation. 8: 4922-4930. DOI: 10.1021/ct300625u  1
2011 Izmaylov AF, Mendive-Tapia D, Bearpark MJ, Robb MA, Tully JC, Frisch MJ. Nonequilibrium Fermi golden rule for electronic transitions through conical intersections. The Journal of Chemical Physics. 135: 234106. PMID 22191863 DOI: 10.1063/1.3667203  1
2011 Lasorne B, Worth GA, Robb MA. Excited-state dynamics Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 460-475. DOI: 10.1002/Wcms.26  1
2010 Fielding HH, Robb MA. Quantum molecular dynamics and control. Physical Chemistry Chemical Physics : Pccp. 12: 15569. PMID 21103480 DOI: 10.1039/C0Cp90134B  1
2010 Mendive-Tapia D, Lasorne B, Worth GA, Bearpark MJ, Robb MA. Controlling the mechanism of fulvene S(1)/S(0) decay: switching off the stepwise population transfer. Physical Chemistry Chemical Physics : Pccp. 12: 15725-33. PMID 21082138 DOI: 10.1039/C0Cp01757D  1
2010 Nunn AD, Minns RS, Spesyvtsev R, Bearpark MJ, Robb MA, Fielding HH. Ultrafast dynamics through conical intersections and intramolecular vibrational energy redistribution in styrene. Physical Chemistry Chemical Physics : Pccp. 12: 15751-9. PMID 21069216 DOI: 10.1039/C0Cp01723J  1
2010 Araújo M, Lasorne B, Magalhães AL, Bearpark MJ, Robb MA. Controlling product selection in the photodissociation of formaldehyde: direct quantum dynamics from the S1 barrier. The Journal of Physical Chemistry. A. 114: 12016-20. PMID 20979403 DOI: 10.1021/Jp109549R  1
2010 Allan CS, Lasorne B, Worth GA, Robb MA. A straightforward method of analysis for direct quantum dynamics: application to the photochemistry of a model cyanine. The Journal of Physical Chemistry. A. 114: 8713-29. PMID 20499843 DOI: 10.1021/Jp101574B  1
2010 Asturiol D, Lasorne B, Worth GA, Robb MA, Blancafort L. Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations. Physical Chemistry Chemical Physics : Pccp. 12: 4949-58. PMID 20445901 DOI: 10.1039/C001556C  1
2010 Tomasello G, Bearpark MJ, Robb MA, Orlandi G, Garavelli M. Significance of a zwitterionic state for fulgide photochromism: implications for the design of mimics. Angewandte Chemie (International Ed. in English). 49: 2913-6. PMID 20235258 DOI: 10.1002/Anie.200907250  1
2010 Deumal M, Rawson JM, Goeta AE, Howard JA, Copley RC, Robb MA, Novoa JJ. Studying the origin of the antiferromagnetic to spin-canting transition in the beta-p-NCC6F4CNSSN* molecular magnet. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 2741-50. PMID 20140922 DOI: 10.1002/Chem.200903221  1
2010 Tokmachev AM, Boggio-Pasqua M, Mendive-Tapia D, Bearpark MJ, Robb MA. Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study. The Journal of Chemical Physics. 132: 044306. PMID 20113032 DOI: 10.1063/1.3278545  1
2010 Jornet-Somoza J, Deumal M, Robb MA, Landee CP, Turnbull MM, Feyerherm R, Novoa JJ. First-principles bottom-up study of 1D to 3D magnetic transformation in the copper pyrazine dinitrate S = (1)/(2) antiferromagnetic crystal. Inorganic Chemistry. 49: 1750-60. PMID 20088489 DOI: 10.1021/Ic902139H  0.4
2010 Nenov A, Kölle P, Robb MA, de Vivie-Riedle R. Beyond the van der Lugt/Oosterhoff model: when the conical intersection seam and the S1 minimum energy path do not cross. The Journal of Organic Chemistry. 75: 123-9. PMID 19954144 DOI: 10.1021/Jo902111R  1
2010 Li Q, Mendive-Tapia D, Paterson MJ, Migani A, Bearpark MJ, Robb MA, Blancafort L. A global picture of the S1/S0 conical intersection seam of benzene Chemical Physics. 377: 60-65. DOI: 10.1016/J.Chemphys.2010.08.016  1
2010 Lasorne B, Robb MA, Meyer HD, Gatti F. The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation Chemical Physics. DOI: 10.1016/J.Chemphys.2010.08.011  1
2010 Blancafort L, Lasorne B, Bearpark MJ, Worth GA, Robb MA. Second-Order Analysis of Conical Intersections: Applications to Photochemistry and Photophysics of Organic Molecules Springer Series in Chemical Physics. 97: 169-200. DOI: 10.1007/978-3-642-03432-9_7  1
2010 Csizmadia IG, Peterson MR, Kozmutza C, Robb MA. Recent advances in the theoretical treatment of acid derivatives Supplement B: the Chemistry of Acid Derivatives: Part 1. 1: 1-58. DOI: 10.1002/9780470771587.ch1  0.68
2009 Araújo M, Lasorne B, Magalhães AL, Worth GA, Bearpark MJ, Robb MA. The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study. The Journal of Chemical Physics. 131: 144301. PMID 19831435 DOI: 10.1063/1.3242082  1
2009 Boggio-Pasqua M, Robb MA, Groenhof G. Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore. Journal of the American Chemical Society. 131: 13580-1. PMID 19728705 DOI: 10.1021/Ja904932X  1
2009 Asturiol D, Lasorne B, Robb MA, Blancafort L. Photophysics of the pi,pi* and n,pi* states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly dynamics. The Journal of Physical Chemistry. A. 113: 10211-8. PMID 19722485 DOI: 10.1021/Jp905303G  1
2009 Zachariasse KA, Druzhinin SI, Galievsky VA, Kovalenko S, Senyushkina TA, Mayer P, Noltemeyer M, Boggio-Pasqua M, Robb MA. Counterintuitive absence of an excited-state intramolecular charge transfer reaction with 2,4,6-tricyanoanilines. Experimental and computational results. The Journal of Physical Chemistry. A. 113: 2693-710. PMID 19256484 DOI: 10.1021/Jp8078925  1
2009 Schäfer LV, Boggio-Pasqua M, Groenhof G, Grubmüller H, Marrink SJ, Robb MA. From fast light-activated processes in biomolecules to large-scale aggregation of membrane proteins: Molecular dynamics simulations at different time and length scales Chemistry Central Journal. 3. DOI: 10.1186/1752-153X-3-S1-P54  1
2009 Tokmachev AM, Robb MA. Efficient generation of Heisenberg Hamiltonian matrices for VB calculations of potential energy surfaces International Journal of Quantum Chemistry. 109: 401-413. DOI: 10.1002/Qua.21815  1
2008 Sicilia F, Blancafort L, Bearpark MJ, Robb MA. New Algorithms for Optimizing and Linking Conical Intersection Points. Journal of Chemical Theory and Computation. 4: 257-66. PMID 26620657 DOI: 10.1021/Ct7002435  1
2008 Tokmachev AM, Boggio-Pasqua M, Bearpark MJ, Robb MA. Photostability via sloped conical intersections: a computational study of the pyrene radical cation. The Journal of Physical Chemistry. A. 112: 10881-6. PMID 18831544 DOI: 10.1021/Jp8044109  1
2008 Lasorne B, Bearpark MJ, Robb MA, Worth GA. Controlling S1/S0 decay and the balance between photochemistry and photostability in benzene: a direct quantum dynamics study. The Journal of Physical Chemistry. A. 112: 13017-27. PMID 18826292 DOI: 10.1021/Jp803740A  1
2008 Tomasello G, Ogliaro F, Bearpark MJ, Robb MA, Garavelli M. Modeling the photophysics and photochromic potential of 1,2-dihydronaphthalene (DHN): a combined CASPT2//CASSCF-topological and MMVB-dynamical investigation. The Journal of Physical Chemistry. A. 112: 10096-107. PMID 18785724 DOI: 10.1021/Jp802613M  1
2008 Araujo M, Lasorne B, Bearpark MJ, Robb MA. The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step? The Journal of Physical Chemistry. A. 112: 7489-91. PMID 18652435 DOI: 10.1021/Jp803152G  1
2008 Migani A, Blancafort L, Robb MA, DeBellis AD. An extended conical intersection seam associated with a manifold of decay paths: excited-state intramolecular proton transfer in O-hydroxybenzaldehyde. Journal of the American Chemical Society. 130: 6932-3. PMID 18473460 DOI: 10.1021/Ja8013924  1
2008 Lasorne B, Sicilia F, Bearpark MJ, Robb MA, Worth GA, Blancafort L. Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry. The Journal of Chemical Physics. 128: 124307. PMID 18376919 DOI: 10.1063/1.2839607  1
2008 Schäfer LV, Groenhof G, Boggio-Pasqua M, Robb MA, Grubmüller H. Chromophore protonation state controls photoswitching of the fluoroprotein asFP595. Plos Computational Biology. 4: e1000034. PMID 18369426 DOI: 10.1371/Journal.Pcbi.1000034  1
2008 Groenhof G, Schäfer LV, Boggio-Pasqua M, Grubmüller H, Robb MA. Arginine52 controls the photoisomerization process in photoactive yellow protein. Journal of the American Chemical Society. 130: 3250-1. PMID 18293978 DOI: 10.1021/ja078024u  1
2008 Worth GA, Robb MA, Lasorne B. Solving the time-dependent Schrodinger equation for nuclear motion in one step: Direct dynamics of non-adiabatic systems Molecular Physics. 106: 2077-2091. DOI: 10.1080/00268970802172503  1
2008 Sicilia F, Blancafort L, Bearpark MJ, Robb MA. New algorithms for optimizing and linking conical intersection points Journal of Chemical Theory and Computation. 4: 257-266. DOI: 10.1021/ct7002435  1
2008 Jornet J, Robb MA, Deumal M, Novoa JJ. A first-principles bottom-up study of the magnetic interaction mechanism in the bulk ferromagnet p-O2N-C6F4-CNSSN Inorganica Chimica Acta. 361: 3586-3592. DOI: 10.1016/J.Ica.2008.03.062  1
2008 Vanni S, Garavelli M, Robb MA. A new formulation of the phase change approach in the theory of conical intersections Chemical Physics. 347: 46-56. DOI: 10.1016/J.Chemphys.2007.09.055  1
2007 Hall KF, Tokmachev AM, Bearpark MJ, Boggio-Pasqua M, Robb MA. Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations. The Journal of Chemical Physics. 127: 134111. PMID 17919015 DOI: 10.1063/1.2770719  1
2007 Boggio-Pasqua M, Groenhof G, Schäfer LV, Grubmüller H, Robb MA. Ultrafast deactivation channel for thymine dimerization. Journal of the American Chemical Society. 129: 10996-7. PMID 17696541 DOI: 10.1021/Ja073628J  1
2007 Lasorne B, Robb MA, Worth GA. Direct quantum dynamics using variational multi-configuration Gaussian wavepackets. Implementation details and test case. Physical Chemistry Chemical Physics : Pccp. 9: 3210-27. PMID 17579730 DOI: 10.1039/B700297A  1
2007 Boggio-Pasqua M, Bearpark MJ, Robb MA. Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes. The Journal of Organic Chemistry. 72: 4497-503. PMID 17506581 DOI: 10.1021/Jo070452V  1
2007 Groenhof G, Schäfer LV, Boggio-Pasqua M, Goette M, Grubmüller H, Robb MA. Ultrafast deactivation of an excited cytosine-guanine base pair in DNA. Journal of the American Chemical Society. 129: 6812-9. PMID 17488008 DOI: 10.1021/Ja069176C  1
2007 Sicilia F, Blancafort L, Bearpark MJ, Robb MA. Quadratic description of conical intersections: characterization of critical points on the extended seam. The Journal of Physical Chemistry. A. 111: 2182-92. PMID 17388300 DOI: 10.1021/Jp067614W  1
2007 Migani A, Bearpark MJ, Olivucci M, Robb MA. 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. 129: 3703-13. PMID 17335277 DOI: 10.1021/Ja066592O  1
2007 Shapiro A, Landee CP, Turnbull MM, Jornet J, Deumal M, Novoa JJ, Robb MA, Lewis W. Synthesis, structure, and magnetic properties of an antiferromagnetic spin-ladder complex: bis(2,3-dimethylpyridinium) tetrabromocuprate. Journal of the American Chemical Society. 129: 952-9. PMID 17243832 DOI: 10.1021/Ja066330M  1
2007 Schäfer LV, Groenhof G, Klingen AR, Ullmann GM, Boggio-Pasqua M, Robb MA, Grubmüller H. Photoswitching of the fluorescent protein asFP595: mechanism, proton pathways, and absorption spectra. Angewandte Chemie (International Ed. in English). 46: 530-6. PMID 17094157 DOI: 10.1002/Anie.200602315  1
2007 Bearpark MJ, Ogliaro F, Vreven T, Boggio-Pasqua M, Frisch MJ, Larkin SM, Robb MA. CASSCF calculations for excited states of large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations Aip Conference Proceedings. 963: 583-585. DOI: 10.1063/1.2836147  1
2007 Deumal M, LeRoux S, Rawson JM, Robb MA, Novoa JJ. A theoretical study of the magnetism of the α-p-cyano-tetrafluorophenyl-dithiadiazolyl radical using a first principles bottom-up procedure Polyhedron. 26: 1949-1958. DOI: 10.1016/J.Poly.2006.09.090  1
2007 Bearpark MJ, Ogliaro F, Vreven T, Boggio-Pasqua M, Frisch MJ, Larkin SM, Morrison M, Robb MA. 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. 190: 207-227. DOI: 10.1016/J.Jphotochem.2007.05.008  1
2007 Sicilia F, Bearpark MJ, Blancafort L, Robb MA. An analytical second-order description of the S 0 /S 1 intersection seam: Fulvene revisited Theoretical Chemistry Accounts. 118: 241-251. DOI: 10.1007/S00214-007-0320-8  1
2006 Hall KF, Boggio-Pasqua M, Bearpark MJ, Robb MA. Photostability via sloped conical intersections: a computational study of the excited states of the naphthalene radical cation. The Journal of Physical Chemistry. A. 110: 13591-9. PMID 17165887 DOI: 10.1021/Jp064711G  1
2006 Boggio-Pasqua M, Bearpark MJ, Ogliaro F, Robb MA. Photochemical reactivity of 2-vinylbiphenyl and 2-vinyl-1,3-terphenyl: the balance between nonadiabatic and adiabatic photocyclization. Journal of the American Chemical Society. 128: 10533-40. PMID 16895421 DOI: 10.1021/Ja062901Z  1
2006 Gómez I, Reguero M, Robb MA. Efficient photochemical merocyanine-to-spiropyran ring closure mechanism through an extended conical intersection seam. A model CASSCF/CASPT2 study. The Journal of Physical Chemistry. A. 110: 3986-91. PMID 16539421 DOI: 10.1021/Jp056208U  1
2006 Jornet J, Deumal M, Ribas-Ariño J, Bearpark MJ, Robb MA, Hicks RG, Novoa JJ. 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 (Weinheim An Der Bergstrasse, Germany). 12: 3995-4005. PMID 16534822 DOI: 10.1002/Chem.200501182  1
2006 Blancafort L, Bearpark MJ, Robb MA. Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn-Teller coupling Molecular Physics. 104: 2007-2010. DOI: 10.1080/00268970600665427  1
2006 Deumal M, Mota F, Bearpark MJ, Robb MA, Novoa JJ. 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. 104: 857-873. DOI: 10.1080/00268970500417879  1
2006 Bearpark MJ, Boggio-Pasqua M, Robb MA, Ogliaro F. Excited states of conjugated hydrocarbons using the molecular mechanics - Valence bond (MMVB) method: Conical intersections and dynamics Theoretical Chemistry Accounts. 116: 670-682. DOI: 10.1007/S00214-006-0113-5  1
2006 Bearpark MJ, Robb MA. Conical Intersection Species as Reactive Intermediates Reviews of Reactive Intermediate Chemistry. 379-414. DOI: 10.1002/9780470120828.ch9  1
2005 Paterson MJ, Bearpark MJ, Robb MA, Blancafort L, Worth GA. Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'. Physical Chemistry Chemical Physics : Pccp. 7: 2100-15. PMID 19791401 DOI: 10.1039/B416538A  1
2005 Boggio-Pasqua M, Robb MA, Bearpark MJ. Photostability via a sloped conical intersection: a CASSCF and RASSCF study of pyracylene. The Journal of Physical Chemistry. A. 109: 8849-56. PMID 16834288 DOI: 10.1021/Jp053354R  1
2005 Paterson MJ, Robb MA, Blancafort L, DeBellis AD. 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. The Journal of Physical Chemistry. A. 109: 7527-37. PMID 16834122 DOI: 10.1021/Jp051108+  1
2005 Blancafort L, Cohen B, Hare PM, Kohler B, Robb MA. Singlet excited-state dynamics of 5-fluorocytosine and Cytosine: an experimental and computational study. The Journal of Physical Chemistry. A. 109: 4431-6. PMID 16833777 DOI: 10.1021/Jp045614V  1
2005 Gómez I, Reguero M, Boggio-Pasqua M, Robb MA. Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist. Journal of the American Chemical Society. 127: 7119-29. PMID 15884954 DOI: 10.1021/Ja042413W  1
2005 Hunt PA, Robb MA. Systematic control of photochemistry: the dynamics of photoisomerization of a model cyanine dye. Journal of the American Chemical Society. 127: 5720-6. PMID 15826214 DOI: 10.1021/Ja045652S  1
2005 Blancafort L, Hunt P, Robb MA. Intramolecular electron transfer in bis(methylene) adamantyl radical cation: a case study of diabatic trapping. Journal of the American Chemical Society. 127: 3391-9. PMID 15755157 DOI: 10.1021/Ja043879H  1
2005 Merchán M, Serrano-Andrés L, Robb MA, Blancafort L. Triplet-state formation along the ultrafast decay of excited singlet cytosine. Journal of the American Chemical Society. 127: 1820-5. PMID 15701017 DOI: 10.1021/Ja044371H  1
2005 Weingart O, Buss V, Robb MA. Excited state molecular dynamics of retinal model chromophores Phase Transitions. 78: 17-24. DOI: 10.1080/01411590412331316690  1
2005 Paterson MJ, Bearpark MJ, Robb MA, Blancafort L, Worth GA. Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate Intersection space' Physical Chemistry Chemical Physics. 7: 2100-2115. DOI: 10.1039/b416538a  1
2005 Worth GA, Bearpark MJ, Robb MA. V. Semiclassical nonadiabatic trajectory computations in photochemistry: Is the reaction path enough to understand a photochemical reaction mechanism? Theoretical and Computational Chemistry. 16: 171-190. DOI: 10.1016/S1380-7323(05)80022-6  1
2005 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. 24: 2368-2376. DOI: 10.1016/J.Poly.2005.03.110  1
2005 Deumal M, Giorgi G, Robb MA, Turnbull MM, Landee CP, Novoa JJ. 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. 4697-4706. DOI: 10.1002/Ejic.200500614  1
2004 Deumal M, Ribas-Ariño J, Robb MA, Ribas J, Novoa JJ. A first-principles analysis of the magnetism of CuII polynuclear coordination complexes: the case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4.2.5H2O. Molecules (Basel, Switzerland). 9: 757-70. PMID 18007475 DOI: 10.3390/90900757  1
2004 Paterson MJ, Bearpark MJ, Robb MA, Blancafort L. The curvature of the conical intersection seam: an approximate second-order analysis. The Journal of Chemical Physics. 121: 11562-71. PMID 15634121 DOI: 10.1063/1.1813436  1
2004 Deumal M, Bearpark MJ, Robb MA, Pontillon Y, Novoa JJ. The mechanism of magnetic interactions in the bulk ferromagnet para-(methylthio)phenyl nitronyl nitroxide (YUJNEW): a first principles, bottom-up, theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 6422-32. PMID 15532054 DOI: 10.1002/Chem.200400493  1
2004 Worth GA, Robb MA, Burghardt I. A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets. Faraday Discussions. 127: 307-23. PMID 15471352 DOI: 10.1039/B314253A  1
2004 Boggio-Pasqua M, Bearpark MJ, Klene M, Robb MA. A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene. The Journal of Chemical Physics. 120: 7849-60. PMID 15267700 DOI: 10.1063/1.1690756  1
2004 Groenhof G, Bouxin-Cademartory M, Hess B, De Visser SP, Berendsen HJ, Olivucci M, Mark AE, Robb MA. Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein. Journal of the American Chemical Society. 126: 4228-33. PMID 15053611 DOI: 10.1021/Ja039557F  1
2004 Paterson MJ, Robb MA, Blancafort L, DeBellis AD. 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. 126: 2912-22. PMID 14995209 DOI: 10.1021/Ja0386593  1
2004 Weingart O, Migani A, Olivucci M, Robb MA, Buss V, Hunt P. Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics Journal of Physical Chemistry A. 108: 4685-4693. DOI: 10.1021/Jp049140B  1
2004 Blancafort L, Robb MA. Key role of a threefold state crossing in the ultrafast decay of electronically excited cytosine Journal of Physical Chemistry A. 108: 10609-10614. DOI: 10.1021/Jp045985B  1
2003 Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene. Journal of Computational Chemistry. 24: 1357-63. PMID 12827677 DOI: 10.1002/Jcc.10278  1
2003 Migani A, Robb MA, Olivucci M. Relationship between photoisomerization path and intersection space in a retinal chromophore model. Journal of the American Chemical Society. 125: 2804-8. PMID 12603170 DOI: 10.1021/Ja027352L  1
2003 Klene M, Robb MA, Blancafort L, Frisch MJ. A new efficient approach to the direct restricted active space self-consistent field method Journal of Chemical Physics. 119: 713-728. DOI: 10.1063/1.1578620  1
2003 Boggio-Pasqua M, Ravaglia M, Bearpark MJ, Garavelli M, Robb MA. Can Diarylethene Photochromism be Explained by a Reaction Path Alone? A CASSCF Study with Model MMVB Dynamics Journal of Physical Chemistry A. 107: 11139-11152. DOI: 10.1021/Jp036862E  1
2003 Worth GA, Hunt P, Robb MA. Nonadiabatic dynamics: A comparison of surface hopping direct dynamics with quantum wavepacket calculations Journal of Physical Chemistry A. 107: 621-631. DOI: 10.1021/Jp027117P  1
2003 Deumal M, Landee CP, Novoa JJ, Robb MA, Turnbull MM. Through space magnetic exchange in tetrabromocuprates: Theoretical considerations Polyhedron. 22: 2235-2239. DOI: 10.1016/S0277-5387(03)00301-2  1
2003 Blancafort L, Celani P, Bearpark MJ, Robb MA. A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules Theoretical Chemistry Accounts. 110: 92-99. DOI: 10.1007/S00214-003-0459-X  1
2003 Deumal M, Robb MA, Novoa JJ. The mechanism of the magnetic interaction in the β phase of the p-(nitro)phenyl nitronyl nitroxide (KAXHAS). A bottom-up study using only ab initio data Polyhedron. 22: 1935-1944.  1
2002 García-Expósito E, Bearpark MJ, Ortuño RM, Robb MA, Branchadell V. Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene. The Journal of Organic Chemistry. 67: 6070-7. PMID 12182644 DOI: 10.1021/Jo026047F  1
2002 Ismail N, Blancafort L, Olivucci M, Kohler B, Robb MA. Ultrafast decay of electronically excited singlet cytosine via a pi,pi* to n(O),pi* state switch. Journal of the American Chemical Society. 124: 6818-9. PMID 12059190 DOI: 10.1021/Ja0258273  1
2002 Blancafort L, González D, Olivucci M, Robb MA. Quenching of tryptophan (1)(pi,pi*) fluorescence induced by intramolecular hydrogen abstraction via an aborted decarboxylation mechanism. Journal of the American Chemical Society. 124: 6398-406. PMID 12033871 DOI: 10.1021/Ja016915A  1
2002 Boggio-Pasqua M, Bearpark MJ, Hunt PA, Robb MA. Dihydroazulene/vinylheptafulvene photochromism: a model for one-way photochemistry via a conical intersection. Journal of the American Chemical Society. 124: 1456-70. PMID 11841316 DOI: 10.1021/Ja0161655  1
2002 Bearpark MJ, Blancafort L, Robb MA. The pseudo-Jahn-Teller effect: A CASSCF diagnostic Molecular Physics. 100: 1735-1739. DOI: 10.1080/00268970110105442  1
2002 Paterson MJ, Blancafort L, Wilsey S, Robb MA. Photoinduced electron transfer in squaraine dyes: Sensitization of large band gap semiconductors Journal of Physical Chemistry A. 106: 11431-11439. DOI: 10.1021/Jp026418W  1
2002 Paterson MJ, Hunt PA, Robb MA, Takahashi O. Non-adiabatic direct dynamics study of chromium hexacarbonyl photodissociation Journal of Physical Chemistry A. 106: 10494-10504. DOI: 10.1021/Jp026394T  1
2002 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 Journal of Physical Chemistry A. 106: 4358-4367. DOI: 10.1021/Jp015570F  1
2002 Deumal M, Bearpark MJ, Novoa JJ, Robb MA. Magnetic properties of organic molecular crystals via an algebraic Heisenberg Hamiltonian. Applications to WIL VIW, TOLKEK, and KAXHAS nitronyl nitroxide crystals Journal of Physical Chemistry A. 106: 1299-1315. DOI: 10.1021/Jp015512U  1
2002 Worth GA, Robb MA. Applying direct molecular dynamics to non-adiabatic systems Advances in Chemical Physics. 124: 355-431.  1
2001 García-Expósito E, Bearpark MJ, Ortuño RM, Branchadell V, Robb MA, Wilsey S. The T(1) (3)(pi-pi*)/S(0) intersections and triplet lifetimes of cyclic alpha,beta-enones. The Journal of Organic Chemistry. 66: 8811-4. PMID 11749611 DOI: 10.1021/Jo015865P  1
2001 Blancafort L, Jolibois F, Olivucci M, Robb MA. Potential energy surface crossings and the mechanistic spectrum for intramolecular electron transfer in organic radical cations. Journal of the American Chemical Society. 123: 722-32. PMID 11456586 DOI: 10.1021/Ja003359W  1
2001 Garavelli M, Bernardi F, Olivucci M, Bearpark MJ, Klein S, Robb MA. Product distribution in the photolysis of s-cis butadiene: A dynamics simulation Journal of Physical Chemistry A. 105: 11496-11504. DOI: 10.1021/Jp012058L  1
2001 Robb MA, Olivucci M. Photochemical processes: Potential energy surface topology and rationalization using VB arguments Journal of Photochemistry and Photobiology a: Chemistry. 144: 237-243. DOI: 10.1016/S1010-6030(01)00453-1  1
2001 Sinicropi A, Pogni R, Basosi R, Robb MA, Gramlich G, Nau WM, Olivucci M. Fluorescence quenching by sequential hydrogen, electron, and proton transfer in the proximity of a conical intersection Angewandte Chemie - International Edition. 40: 4185-4189. DOI: 10.1002/1521-3773(20011119)40:22<4185::AID-ANIE4185>3.0.CO;2-Y  1
2000 González-Luque R, Garavelli M, Bernardi F, Merchán M, Robb MA, Olivucci M. Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization. Proceedings of the National Academy of Sciences of the United States of America. 97: 9379-84. PMID 10944211 DOI: 10.1073/Pnas.97.17.9379  1
2000 Castaño O, Frutos LM, Palmeiro R, Notario R, Andrés JL, Gomperts R, Blancafort L, Robb MA. The Valence Isomerization of Cyclooctatetraene to Semibullvalene We are most grateful to "Servicios Informáticos de la Universidad de Alcalá", to Silicon Graphics, Inc. (Boston, MA) for computer facilities, and to Professors José-Luis Abboud (Instituto de Química Física "Rocasolano", C.S.I.C) and Julio Álvarez-Builla (Departamento de Química Organica, Universidad de Alcalá) for their generous and continuous support of our work. O.C. acknowledges financial support by the University of Alcalá for a short stay in the King's College, London, and the D.G.E.S. (project number PM97-0074). Angewandte Chemie (International Ed. in English). 39: 2095-2097. PMID 10941025 DOI: 10.1002/1521-3773(20000616)39:12<2095::Aid-Anie2095>3.0.Co;2-L  1
2000 Robb MA, Bearpark MJ, Celani P, Bernardi F, Olivucci M. Theoretical modelling as a possible tool in the design of photochromic systems Molecular Crystals and Liquid Crystals Science and Technology Section a: Molecular Crystals and Liquid Crystals. 344: 31-39. DOI: 10.1080/10587250008023811  1
2000 Klene M, Robb MA, Frisch MJ, Celani P. Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF Journal of Chemical Physics. 113: 5653-5665. DOI: 10.1063/1.1290014  1
2000 Bernardi F, Olivucci M, Robb MA, Vreven T, Soto J. An ab initio study of the photochemical decomposition of 3,3-dimethyldiazirine Journal of Organic Chemistry. 65: 7847-7857. DOI: 10.1021/jo000856m  1
2000 Sanchez-Galvez A, Hunt P, Robb MA, Olivucci M, Vreven T, Schlegel HB. Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines Journal of the American Chemical Society. 122: 2911-2924. DOI: 10.1021/Ja993985X  1
2000 Jolibois F, Bearpark MJ, Klein S, Olivucci M, Robb MA. 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. 122: 5801-5810. DOI: 10.1021/Ja992717W  1
2000 Wilsey S, González L, Robb MA, Houk KN. Ground- and excited-state surfaces for the [2+2]-photocycloaddition of α,β-enones to alkenes Journal of the American Chemical Society. 122: 5866-5876. DOI: 10.1021/Ja0006595  1
2000 Garavelli M, Smith BR, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Relaxation paths and dynamics of photoexcited polyene chains: Evidence for creation and annihilation of neutral soliton pairs Journal of the American Chemical Society. 122: 5568-5581. DOI: 10.1021/Ja000385L  1
2000 Fernández E, Blancafort L, Olivucci M, Robb MA. Intramolecular electron transfer: Independent (ground state) adiabatic (chemical) and nonadiabatic reaction pathways in bis(hydrazine) radical cations Journal of the American Chemical Society. 122: 7528-7533. DOI: 10.1021/Ja000013C  1
2000 Robb MA. Perspective on "group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems" Theoretical Chemistry Accounts. 103: 317-321. DOI: 10.1007/978-3-662-10421-7_47  1
2000 Robb MA, Garavelli M, Olivucci M, Bernardi F. A computational strategy for organic photochemistry Reviews in Computational Chemistry. 15: 87-146.  1
1999 Novoa JJ, Deumal M, Lafuente P, Robb MA. 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. 335: 1315-1324. DOI: 10.1080/10587259908028901  1
1999 Bearpark MJ, Celani P, Jolibois F, Olivucci M, Robb MA, Bernardi F. Characterization of the indacene S0/S1 conical intersection: An MMVB and CASSCF study Molecular Physics. 96: 645-652. DOI: 10.1080/00268979909483001  1
1999 Wilsey S, Bernardi F, Olivucci M, Robb MA, Murphy S, Adam W. The Thermal Decomposition of 1,2-Dioxetane Revisited Journal of Physical Chemistry A. 103: 1669-1677. DOI: 10.1021/Jp9848086  1
1999 Blancafort L, Adam W, González D, Olivucci M, Vreven T, Robb MA. 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. 121: 10583-10590. DOI: 10.1021/Ja991441P  1
1999 Garavelli M, Frabboni B, Fato M, Celani P, Bernardi F, Robb MA, Olivucci M. Photochemistry of highly alkylated dienes: Computational evidence for a concerted formation of bicyclobutane Journal of the American Chemical Society. 121: 1537-1545. DOI: 10.1021/Ja982864E  1
1999 Garavelli M, Bernardi F, Robb MA, Olivucci M. The short-chain acroleiniminium and pentadieniminium cations: Towards a model for retinal photoisomerization. A CASSCF/PT2 study Journal of Molecular Structure: Theochem. 463: 59-64. DOI: 10.1016/S0166-1280(98)00393-5  1
1999 Lafuente P, Novoa JJ, Bearpark MJ, Celani P, Olivucci M, Robb MA. A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry Theoretical Chemistry Accounts. 102: 309-316. DOI: 10.1007/S002140050503  1
1999 Bearpark MJ, Robb MA, Yamamoto N. A CASSCF study of the cyclopentadienyl radical: Conical intersections and the Jahn-Teller effect Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 55: 639-646.  1
1998 Garavelli M, Bernardi F, Olivucci M, Vreven T, Klein S, Celani P, Robb MA. Potential-energy surfaces for ultrafast photochemistry Static and dynamic aspects Faraday Discussions. 110: 51-70. DOI: 10.1039/A802270D  1
1998 Deumal M, Novoa JJ, Bearpark MJ, Celani P, Olivucci M, Robb MA. On the validity of the McConnell-I model of ferromagnetic interactions: The [2.2]paracyclophane example Journal of Physical Chemistry A. 102: 8404-8412. DOI: 10.1021/Jp982252G  1
1998 Deumal M, Bearpark MJ, Smith BR, Olivucci M, Bernardi F, Robb MA. Product Distributions from Molecular Mechanics-Valence Bond Dynamics: Modeling Photochemical [4 + 4] Cycloadditions Journal of Organic Chemistry. 63: 4594-4600. DOI: 10.1021/Jo972111V  1
1998 Garavelli M, Bernardi F, Olivucci M, Robb MA. DFT study of the reactions between singlet-oxygen and a carotenoid model Journal of the American Chemical Society. 120: 10210-10222. DOI: 10.1021/Ja9805270  1
1998 Venturini A, Bernardi F, Olivucci M, Robb MA, Rossi I. 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. 120: 1912-1913. DOI: 10.1021/Ja973472V  1
1998 Yamamoto N, Olivucci M, Celani P, Bernardi F, Robb MA. An MC-SCF/MP2 study of the photochemistry of 2,3-diazabicyclo[2,2.1]hept-2-ene: Production and fate of diazenyl and hydrazonyl biradicals Journal of the American Chemical Society. 120: 2391-2407. DOI: 10.1021/Ja971733V  1
1998 Garavelli M, Bernardi F, Celani P, Robb MA, Olivucci M. 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. 114: 109-116. DOI: 10.1016/S1010-6030(98)00218-4  1
1998 Klein S, Bearpark MJ, Smith BR, Robb MA, Olivucci M, Bernardi F. Mixed state 'on the fly' non-adiabatic dynamics: The role of the conical intersection topology Chemical Physics Letters. 292: 259-266. DOI: 10.1016/S0009-2614(98)00681-2  1
1998 Nau WM, Greiner G, Wall J, Rau H, Olivucci M, Robb MA. The mechanism for hydrogen abstraction by n,π excited singlet states: Evidence for thermal activation and deactivation through a conical intersection Angewandte Chemie - International Edition in English. 37: 98-101. DOI: 10.1002/(Sici)1521-3773(19980202)37:1/2<98::Aid-Anie98>3.0.Co;2-5  1
1998 Nau WM, Greiner G, Rau H, Olivucci M, Robb MA. Discrimination between hydrogen atom and proton abstraction in the quenching of n, π* singlet-excited states by protic solvents Berichte Der Bunsengesellschaft/Physical Chemistry Chemical Physics. 102: 486-492.  1
1998 Bearpark MJ, Smith BR, Bernardi F, Olivucci M, Robb MA. The Molecular Mechanics Valence Bond Method: Electronic Structure and Semiclassical Dynamics: Applications to Problems in Photochemistry Acs Symposium Series. 712: 148-158.  1
1998 Garavelli M, Bernardi F, Olivucci M, Robb MA. Potential energy surfaces for ultrafast photochemistry: Short chain polyenes and Protonated Schiff Bases Springer Series in Chemical Physics. 63: 612-614.  1
1997 Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Benchmarking the molecular mechanics - valence bond method: Photophysics of styrene and indene Journal of Physical Chemistry A. 101: 8395-8401. DOI: 10.1021/Jp971733H  1
1997 Bernardi F, Bottoni A, Calcinari M, Rossi I, Robb MA. Comparison between CASPT2 and DFT in the study of Ni(C2H4)2 complexes Journal of Physical Chemistry A. 101: 6310-6314. DOI: 10.1021/Jp970998T  1
1997 Garavelli M, Celani P, Fato M, Bearpark MJ, Smith BR, Olivucci M, Robb MA. Relaxation paths from a conical intersection: The mechanism of product formation in the cyclohexadiene/hexatriene photochemical interconversion Journal of Physical Chemistry A. 101: 2023-2032. DOI: 10.1021/Jp961554K  1
1997 Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Vreven T. Cooperating rings in cis-stilbene lead to an S0/S1 conical intersection Journal of Physical Chemistry A. 101: X-3847. DOI: 10.1021/Jp961509C  1
1997 Reguero M, Bernardi F, Olivucci M, Robb MA. A Model Study of the Mechanism of the Type B (Di-π-methane) and Lumiketone Rearrangement in Rotationally Constrained α,β-Enones Journal of Organic Chemistry. 62: 6897-6902. DOI: 10.1021/Jo961204U  1
1997 Celani P, Bernardi F, Olivucci M, Robb MA. Conical intersection mechanism for photochemical ring opening in benzospiropyran compounds Journal of the American Chemical Society. 119: 10815-10820. DOI: 10.1021/Ja9717323  1
1997 Garavelli M, Celani P, Bernardi F, Robb MA, Olivucci M. Force fields for 'ultrafast' photochemistry: The S2 (1B(u)) → S1 (2A(g)) → S0 (1A(g)) reaction path for all-trans-hexa-1,3,5-triene Journal of the American Chemical Society. 119: 11487-11494. DOI: 10.1021/Ja971280U  1
1997 Bearpark MJ, Deumal M, Robb MA, Vreven T, Yamamoto N, Olivucci M, Bernardi F. Modeling photochemical [4 + 4] cycloadditions: Conical intersections located with CASSCF for butadiene + butadiene Journal of the American Chemical Society. 119: 709-718. DOI: 10.1021/Ja962576N  1
1997 Garavelli M, Celani P, Bernardi F, Robb MA, Olivucci M. The C5H6NH2 + protonated Shiff base: An ab initio minimal model for retinal photoisomerization Journal of the American Chemical Society. 119: 6891-6901. DOI: 10.1021/Ja9610895  1
1997 Bernardi F, Olivucci M, Robb MA. The role of conical intersections and excited state reaction paths in photochemical pericyclic reactions Journal of Photochemistry and Photobiology a: Chemistry. 105: 365-371. DOI: 10.1016/S1010-6030(96)04573-X  1
1997 Bernardi F, Bottoni A, Canepa C, Olivucci M, Robb MA, Tonachini G. 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. 62: 2018-2025.  1
1997 Bernardi F, Garavelli M, Olivucci M, Robb MA. Trans → cis isomerization in long linear polyenes as β-carotene models: A comparative CAS-PT2 and DFT study Molecular Physics. 92: 359-364.  1
1996 Bernardi F, Olivucci M, Robb MA. Potential energy surface crossings in organic photochemistry Chemical Society Reviews. 25: 321-328. DOI: 10.1039/Cs9962500321  1
1996 Celani P, Bernardi F, Robb MA, Olivucci M. Do photochemical ring-openings occur in the spectroscopic state? 1B2 pathways for the cyclohexadiene/hexatriene photochemical interconversion Journal of Physical Chemistry. 100: 19364-19366. DOI: 10.1021/Jp962206L  1
1996 Garavelli M, Celani P, Yamamoto N, Bernardi F, Robb MA, Olivucci M. The structure of the nonadiabatic photochemical trans → cis isomerization channel in all-trans octatetraene Journal of the American Chemical Society. 118: 11656-11657. DOI: 10.1021/Ja961707H  1
1996 Clifford S, Bearpark MJ, Bernardi F, Olivucci M, Robb MA, Smith BR. Conical intersection pathways in the photocycloaddition of ethene and benzene: A CASSCF study with MMVB dynamics Journal of the American Chemical Society. 118: 7353-7360. DOI: 10.1021/Ja961078B  1
1996 Bearpark MJ, Bernardi F, Olivucci M, Robb MA, Smith BR. Can fulvene S1 decay be controlled? A CASSCF study with MMVB dynamics Journal of the American Chemical Society. 118: 5254-5260. DOI: 10.1021/Ja9542799  1
1996 Wilsey S, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. The role of degenerate biradicals in the photorearrangement of acylcyclopropenes to furans Journal of the American Chemical Society. 118: 4469-4479. DOI: 10.1021/Ja953726H  1
1996 Wilsey S, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Mechanism of the oxadi-π-methane and [1,3]-acyl sigmatropic rearrangements of β,γ-enones: A theoretical study Journal of the American Chemical Society. 118: 176-178. DOI: 10.1021/Ja9522802  1
1996 Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Smith BR, Vreven T. The azulene S1 state decays via a conical intersection: A CASSCF study with MMVB dynamics Journal of the American Chemical Society. 118: 169-175. DOI: 10.1021/Ja9514555  1
1996 Clifford S, Bearpark MJ, Robb MA. A hybrid MC-SCF method: Generalised valence bond (GVB) with complete active space SCF (CASSCF) Chemical Physics Letters. 255: 320-326. DOI: 10.1016/0009-2614(96)00365-X  1
1996 Yamamoto N, Vreven T, Robb MA, Frisch MJ, Schlegel HB. A direct derivative MC-SCF procedure Chemical Physics Letters. 250: 373-378. DOI: 10.1016/0009-2614(96)00027-9  1
1996 Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene International Journal of Quantum Chemistry. 60: 505-512. DOI: 10.1002/(Sici)1097-461X(1996)60:1<505::Aid-Qua49>3.0.Co;2-7  1
1996 Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Vreven T. [18]Annulene: A benzene-like S0/S1 conical intersection located with CASSCF + GVB Molecular Physics. 89: 37-46.  1
1995 Robb MA, Bernardi F, Olivucci M. Conical intersections as a mechanistic feature of organic photochemistry Pure and Applied Chemistry. 67: 783-789. DOI: 10.1351/Pac199567050783  0.6
1995 Bernardi F, Olivucci M, Robb MA. Following reaction paths in organic photochemistry: The special role of surface crossings Pure and Applied Chemistry. 67: 17-24. DOI: 10.1351/Pac199567010017  0.6
1995 Venturini A, Vreven T, Bernardi F, Olivucci M, Robb MA. Mechanism of photodegradation of polysilanes: A relaxed cross section of the conical intersection hyperline in 2-methyltrisilane Organometallics. 14: 4953-4956. DOI: 10.1021/Om00010A069  1
1995 Celani P, Garavelli M, Ottani S, Bernardi F, Robb MA, Olivucci M. Molecular "trigger" for radiationless deactivation of photoexcited conjugated hydrocarbons Journal of the American Chemical Society. 117: 11584-11585. DOI: 10.1021/Ja00151A026  1
1995 Rossi I, Bernardi F, Olivucci M, Robb MA. Falling down the singlet manifold. A CAS-SCF mechanistic study of the far-UV photochemistry of hexa-1,5-dienes Journal of Physical Chemistry. 99: 6757-6759. DOI: 10.1021/J100018A001  1
1995 Bernardi F, Pappalardo RR, Robb MA, Venturini A. An ab initio MC-SCF study of the solvent effects in polar and non-polar [2 + 2] cycloadditions Journal of Molecular Structure: Theochem. 357: 33-36. DOI: 10.1016/0166-1280(95)04276-C  1
1995 Celani P, Robb MA, Garavelli M, Bernardi F, Olivucci M. Geometry optimisation on a hypersphere. Application to finding reaction paths from a conical intersection Chemical Physics Letters. 243: 1-8. DOI: 10.1016/0009-2614(95)00821-K  1
1995 Smith BR, Bearpark MJ, Robb MA, Bernardi F, Olivucci M. 'Classical wavepacket' dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene Chemical Physics Letters. 242: 27-32. DOI: 10.1016/0009-2614(95)00718-J  1
1995 Celani P, Bernardi F, Olivucci M, Robb MA. Excited-state reaction pathways for s-cis buta-1,3-diene The Journal of Chemical Physics. 102: 5733-5742.  1
1994 Bernardi F, Bottoni A, Olivucci M, Venturini A, Robb MA. Ab initio MC-SCF study of thermal and photochemical [2 + 2] cycloadditions Journal of the Chemical Society, Faraday Transactions. 90: 1617-1630. DOI: 10.1039/Ft9949001617  1
1994 Bearpark MJ, Robb MA, Bernardi F, Olivucci M. Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons Chemical Physics Letters. 217: 513-519. DOI: 10.1016/0009-2614(93)E1433-H  1
1992 Bernardi F, Olivucci M, Ragazos IN, Robb MA. A new mechanistic scenario for the photochemical transformation of ergosterol: An MC-SCF and MM-VB study Journal of the American Chemical Society. 114: 8211-8220. DOI: 10.1021/Ja00047A035  1
1992 Ragazos IN, Robb MA, Bernardi F, Olivucci M. Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian Chemical Physics Letters. 197: 217-223. DOI: 10.1016/0009-2614(92)85758-3  1
1992 Bernardi F, Bottoni A, Celani P, Olivucci M, Robb MA, Venturini A. The existence and stability of singlet tetramethylene biradicals: an ab initio MCSCF/MP2 study Chemical Physics Letters. 192: 229-235. DOI: 10.1016/0009-2614(92)85457-L  1
1992 Francisco JS, Goldstein AN, Robb MA, Williams IH. Theoretical characterization of low-lying electronic states of FCO Chemical Physics Letters. 191: 13-22. DOI: 10.1016/0009-2614(92)85361-D  1
1984 Robb MA, Niazi U. The unitary group approach in Configuration Interaction (CI) methods Computer Physics Reports. 1: 127-236. DOI: 10.1016/0167-7977(84)90007-8  1
1983 Baker H, Robb MA. A size consistent unitary group approach multi-reference linear coupled cluster theory Molecular Physics. 50: 1077-1082. DOI: 10.1080/00268978300102861  0.68
1982 Schlegel HB, Robb MA. MC SCF gradient optimization of the H2CO→H2 + CO transition structure Chemical Physics Letters. 93: 43-46. DOI: 10.1016/0009-2614(82)85052-5  1
1980 Robb MA, Wilson S. Comparison within the algebraic approximation of many-body perturbation theory and configuration interaction for the beryllium dimer Molecular Physics. 40: 1333-1340. DOI: 10.1080/00268978000102321  0.68
1979 Hegarty D, Robb MA. Calculation of effective hamiltonians using quasi-degenerate rayleigh-schrodinger perturbation theory (QD-RSPT) Molecular Physics. 37: 1455-1468. DOI: 10.1080/00268977900101061  0.68
1977 Prime S, Robb MA. Ionization potentials of CH4 and H2O computed using quasi-degenerate many body perturbation theory (QD-MBPT) Chemical Physics Letters. 47: 527-532. DOI: 10.1016/0009-2614(77)85033-1  1
1977 Downward MJ, Robb MA. The computation of the representation matrices of the generators of the unitary group Theoretica Chimica Acta. 46: 129-141. DOI: 10.1007/Bf00548088  1
1976 Prime S, Robb MA. Many body perturbation methods in a discrete orbital basis: Application to CH4 and Ne Theoretica Chimica Acta. 42: 181-192. DOI: 10.1007/Bf00547072  1
1973 Robb MA. Application of many-body perturbation methods in a discrete orbital basis Chemical Physics Letters. 20: 274-277. DOI: 10.1016/0009-2614(73)85175-9  1
1968 Robb MA, Csizmadia IG. Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions - IV. Preliminary investigations on formamide Theoretica Chimica Acta. 10: 269-284. DOI: 10.1007/Bf00529348  1
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