| Year |
Citation |
Score |
| 2023 |
Danilov D, Jenkins AJ, Bearpark MJ, Worth GA, Robb MA. Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron-Nuclear Dynamics of Intersystem Crossing. The Journal of Physical Chemistry Letters. 14: 6127-6134. PMID 37364275 DOI: 10.1021/acs.jpclett.3c01187 |
0.775 |
|
| 2022 |
Danilov D, Tran T, Bearpark MJ, Marangos JP, Worth GA, Robb MA. How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation. The Journal of Chemical Physics. 156: 244114. PMID 35778090 DOI: 10.1063/5.0093780 |
0.749 |
|
| 2021 |
Tran T, Worth GA, Robb MA. Control of nuclear dynamics in the benzene cation by electronic wavepacket composition. Communications Chemistry. 4: 48. PMID 36697520 DOI: 10.1038/s42004-021-00485-3 |
0.671 |
|
| 2021 |
Olivucci M, Tran T, Worth GA, Robb MA. Unlocking the Double Bond in Protonated Schiff Bases by Coherent Superposition of S and S. The Journal of Physical Chemistry Letters. 5639-5643. PMID 34110826 DOI: 10.1021/acs.jpclett.1c01379 |
0.744 |
|
| 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 |
0.676 |
|
| 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 |
0.66 |
|
| 2019 |
Jenkins AJ, Robb MA. The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths Computational and Theoretical Chemistry. 1152: 53-61. DOI: 10.1016/J.Comptc.2019.02.004 |
0.399 |
|
| 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 |
0.707 |
|
| 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 |
0.656 |
|
| 2018 |
Polyak I, Jenkins AJ, Vacher M, Bouduban MEF, Bearpark MJ, Robb MA. Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine Molecular Physics. 116: 2474-2489. DOI: 10.1080/00268976.2018.1478136 |
0.64 |
|
| 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 |
0.613 |
|
| 2017 |
Spinlove K, Vacher M, Bearpark M, Robb M, Worth G. Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules Chemical Physics. 482: 52-63. DOI: 10.1016/J.Chemphys.2016.10.007 |
0.566 |
|
| 2017 |
Polyak I, Bearpark MJ, Robb MA. Application of the unitary group approach to evaluate spin density for configuration interaction calculations in a basis of S
2
eigenfunctions International Journal of Quantum Chemistry. 118: e25559. DOI: 10.1002/Qua.25559 |
0.589 |
|
| 2016 |
Orr-Ewing AJ, Verlet JR, Penfold TJ, Minns RS, Minitti MP, Sølling TI, Schalk O, Kowalewski M, Marangos JP, Robb MA, Johnson AS, Wörner HJ, Shalashilin DV, Miller RJ, Domcke W, et al. Electronic and non-adiabatic dynamics: general discussion. Faraday Discussions. PMID 27896343 DOI: 10.1039/C6Fd90070D |
0.715 |
|
| 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 |
0.614 |
|
| 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 |
0.632 |
|
| 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 |
0.578 |
|
| 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 |
0.628 |
|
| 2016 |
Vacher M, Bearpark MJ, Robb MA. Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1937-2 |
0.589 |
|
| 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 |
0.65 |
|
| 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: 1674-82. PMID 26574377 DOI: 10.1021/Ct5010388 |
0.427 |
|
| 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 |
0.655 |
|
| 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 |
0.676 |
|
| 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 |
0.572 |
|
| 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 |
0.592 |
|
| 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 |
0.666 |
|
| 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 |
0.646 |
|
| 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 |
0.607 |
|
| 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 |
0.393 |
|
| 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 |
0.398 |
|
| 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 |
0.35 |
|
| 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 |
0.624 |
|
| 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: 1433-42. PMID 26587605 DOI: 10.1021/Ct301059T |
0.367 |
|
| 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 |
0.627 |
|
| 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 |
0.636 |
|
| 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 |
0.354 |
|
| 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 |
0.34 |
|
| 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: 4922-30. PMID 26593186 DOI: 10.1021/Ct300625U |
0.415 |
|
| 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 |
0.779 |
|
| 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 |
0.454 |
|
| 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 |
0.353 |
|
| 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 |
0.607 |
|
| 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 |
0.619 |
|
| 2011 |
Lasorne B, Robb MA, Meyer H, Gatti F. Erratum to “The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation” [Chemical Physics 377 (2010) 30–45] Chemical Physics. 382: 132. DOI: 10.1016/J.Chemphys.2011.01.004 |
0.379 |
|
| 2011 |
Lasorne B, Worth GA, Robb MA. Excited-state dynamics Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 460-475. DOI: 10.1002/Wcms.26 |
0.465 |
|
| 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 |
0.771 |
|
| 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 |
0.653 |
|
| 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 |
0.628 |
|
| 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 |
0.663 |
|
| 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 |
0.703 |
|
| 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 |
0.636 |
|
| 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 |
0.638 |
|
| 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 |
0.48 |
|
| 2010 |
Groenhof G, Boggio-Pasqua M, Schäfer LV, Robb MA. Computer simulations of photobiological processes: The effect of the protein environment Advances in Quantum Chemistry. 59: 181-212. DOI: 10.1016/S0065-3276(10)59006-3 |
0.364 |
|
| 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 |
0.621 |
|
| 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 |
0.432 |
|
| 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 |
0.51 |
|
| 2010 |
Olivucci M, Robb MA, Bernardi F. ChemInform Abstract: Calculations of Excited-State Conformational Properties Cheminform. 33: no-no. DOI: 10.1002/chin.200225279 |
0.521 |
|
| 2010 |
BERNARDI F, OLIVUCCI M, RAGAZOS IN, ROBB MA. ChemInform Abstract: A New Mechanistic Scenario for the Photochemical Transformation of Ergosterol: An MC-SCF and MM-VB Study. Cheminform. 24: no-no. DOI: 10.1002/chin.199305260 |
0.373 |
|
| 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 |
0.33 |
|
| 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 |
0.76 |
|
| 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 |
0.36 |
|
| 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 |
0.427 |
|
| 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 |
0.46 |
|
| 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 |
0.309 |
|
| 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 |
0.425 |
|
| 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 |
0.61 |
|
| 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 |
0.627 |
|
| 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 |
0.76 |
|
| 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 |
0.681 |
|
| 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 |
0.66 |
|
| 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 |
0.427 |
|
| 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 |
0.757 |
|
| 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 |
0.384 |
|
| 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 |
0.375 |
|
| 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 |
0.493 |
|
| 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 |
0.318 |
|
| 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 |
0.673 |
|
| 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 |
0.407 |
|
| 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 |
0.342 |
|
| 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 |
0.665 |
|
| 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 |
0.363 |
|
| 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 |
0.602 |
|
| 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 |
0.773 |
|
| 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 |
0.601 |
|
| 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 |
0.663 |
|
| 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 |
0.591 |
|
| 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 |
0.615 |
|
| 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 |
0.702 |
|
| 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 |
0.396 |
|
| 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 |
0.571 |
|
| 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 |
0.65 |
|
| 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 |
0.558 |
|
| 2006 |
Lasorne B, Bearpark MJ, Robb MA, Worth GA. Direct quantum dynamics using variational multi-configuration Gaussian wavepackets Chemical Physics Letters. 432: 604-609. DOI: 10.1016/J.Cplett.2006.10.099 |
0.6 |
|
| 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 |
0.677 |
|
| 2006 |
Bearpark MJ, Robb MA. Conical Intersection Species as Reactive Intermediates Reviews of Reactive Intermediate Chemistry. 379-414. DOI: 10.1002/9780470120828.ch9 |
0.488 |
|
| 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 |
0.765 |
|
| 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 |
0.684 |
|
| 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+ |
0.427 |
|
| 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 |
0.451 |
|
| 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 |
0.408 |
|
| 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 |
0.3 |
|
| 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 |
0.408 |
|
| 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 |
0.46 |
|
| 2005 |
Weingart O, Buss V, Robb MA. Excited state molecular dynamics of retinal model chromophores Phase Transitions. 78: 17-24. DOI: 10.1080/01411590412331316690 |
0.404 |
|
| 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 |
0.523 |
|
| 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 |
0.602 |
|
| 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 |
0.615 |
|
| 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 |
0.558 |
|
| 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 |
0.384 |
|
| 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 |
0.677 |
|
| 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 |
0.724 |
|
| 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 |
0.399 |
|
| 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 |
0.497 |
|
| 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 |
0.442 |
|
| 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 |
0.737 |
|
| 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 |
0.684 |
|
| 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 |
0.682 |
|
| 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 |
0.412 |
|
| 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 |
0.651 |
|
| 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 |
0.636 |
|
| 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 |
0.591 |
|
| 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 |
0.569 |
|
| 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 |
0.693 |
|
| 2002 |
Bearpark MJ, Blancafort L, Robb MA. The pseudo-Jahn-Teller effect: A CASSCF diagnostic Molecular Physics. 100: 1735-1739. DOI: 10.1080/00268970110105442 |
0.584 |
|
| 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 |
0.362 |
|
| 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 |
0.391 |
|
| 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 |
0.804 |
|
| 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 |
0.568 |
|
| 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 Ed. in English). 40: 4185-4189. PMID 29712119 DOI: 10.1002/1521-3773(20011119)40:22<4185::Aid-Anie4185>3.0.Co;2-Y |
0.56 |
|
| 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 |
0.611 |
|
| 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 |
0.768 |
|
| 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 |
0.71 |
|
| 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 |
0.61 |
|
| 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 |
0.425 |
|
| 2001 |
Sinicropi A, Pogni R, Basosi R, Robb MA, Gramlich G, Nau WM, Olivucci M. Fluoreszenzlöschung über stufenweisen Wasserstoff-, Elektronen- und Protonentransfer in der Nähe einer konischen Durchdringung Angewandte Chemie. 113: 4313-4318. DOI: 10.1002/1521-3757(20011119)113:22<4313::Aid-Ange4313>3.0.Co;2-L |
0.411 |
|
| 2000 |
Bernardi F, Olivucci M, Robb MA, Vreven T, Soto J. An ab initio study of the photochemical decomposition of 3, 3-dimethyldiazirine The Journal of Organic Chemistry. 65: 7847-57. PMID 11073590 DOI: 10.1021/Jo000856M |
0.625 |
|
| 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 |
0.607 |
|
| 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 |
0.613 |
|
| 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 |
0.73 |
|
| 2000 |
Bearpark MJ, Robb MA. Comment on “Fluorescence of Antiaromatic Systems: An Experimental and Theoretical Study of 1,3,5-Tri-tert-butylpentalene” The Journal of Physical Chemistry A. 104: 1075-1077. DOI: 10.1021/jp991594z |
0.501 |
|
| 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 |
0.462 |
|
| 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 |
0.589 |
|
| 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 |
0.818 |
|
| 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 |
0.302 |
|
| 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 |
0.732 |
|
| 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 |
0.559 |
|
| 2000 |
Robb MA, Garavelli M, Olivucci M, Bernardi F. A computational strategy for organic photochemistry Reviews in Computational Chemistry. 15: 87-146. |
0.372 |
|
| 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 |
0.339 |
|
| 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 |
0.803 |
|
| 1999 |
Cossi M, Barone V, Robb MA. A direct procedure for the evaluation of solvent effects in MC-SCF calculations The Journal of Chemical Physics. 111: 5295-5302. DOI: 10.1063/1.479788 |
0.416 |
|
| 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 |
0.602 |
|
| 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 |
0.591 |
|
| 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 |
0.528 |
|
| 1999 |
Olivucci M, Bernardi F, Robb M. Computational methods in mechanistic and exploratory photochemistry Journal of Molecular Structure: Theochem. 463: 42. DOI: 10.1016/S0166-1280(99)00010-X |
0.471 |
|
| 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 |
0.604 |
|
| 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 |
0.631 |
|
| 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 |
0.596 |
|
| 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 |
0.648 |
|
| 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 |
0.712 |
|
| 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 |
0.49 |
|
| 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 |
0.406 |
|
| 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 |
0.482 |
|
| 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 |
0.528 |
|
| 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 |
0.733 |
|
| 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 |
0.572 |
|
| 1998 |
Nau W, Greiner G, Wall J, Rau H, Olivucci M, Robb M. Der Mechanismus der Wasserstoffabstraktion durch Moleküle in einem n,π*-angeregten Singulettzustand: Nachweis für thermische Aktivierung und Desaktivierung über eine konische Durchdringung Angewandte Chemie. 110: 103-107. DOI: 10.1002/(Sici)1521-3757(19980116)110:1/2<103::Aid-Ange103>3.0.Co;2-J |
0.436 |
|
| 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. |
0.484 |
|
| 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. |
0.656 |
|
| 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. |
0.449 |
|
| 1997 |
Bernardi F, Bottoni A, Canepa C, Olivucci M, Robb MA, Tonachini G. MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF(2) and C(OH)(2) to the Ethene Double Bond. The Journal of Organic Chemistry. 62: 2018-2025. PMID 11671505 DOI: 10.1021/Jo960860R |
0.553 |
|
| 1997 |
Bernardi F, Garavelli M, Olivucci M, Robb MA. Trans->cis isomerization in long linear polyenes as beta-carotene models: a comparative CAS-PT2 and DFT study Molecular Physics. 92: 359-364. DOI: 10.1080/002689797170095 |
0.553 |
|
| 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 |
0.713 |
|
| 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 |
0.305 |
|
| 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 |
0.695 |
|
| 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 |
0.703 |
|
| 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 |
0.568 |
|
| 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 |
0.607 |
|
| 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 |
0.603 |
|
| 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 |
0.714 |
|
| 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 |
0.602 |
|
| 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 |
0.564 |
|
| 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. |
0.416 |
|
| 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. |
0.389 |
|
| 1996 |
Bernardi F, Olivucci M, Robb MA. Potential energy surface crossings in organic photochemistry Chemical Society Reviews. 25: 321-328. DOI: 10.1039/Cs9962500321 |
0.495 |
|
| 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 |
0.485 |
|
| 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 |
0.461 |
|
| 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 |
0.724 |
|
| 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 |
0.708 |
|
| 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 |
0.728 |
|
| 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 |
0.719 |
|
| 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 |
0.713 |
|
| 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 |
0.616 |
|
| 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 |
0.32 |
|
| 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 |
0.743 |
|
| 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. |
0.422 |
|
| 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 |
0.566 |
|
| 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 |
0.539 |
|
| 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. DOI: 10.1063/1.469304 |
0.533 |
|
| 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 |
0.457 |
|
| 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 |
0.473 |
|
| 1995 |
Bernardi F, Celani P, Olivucci M, Robb MA, Suzzi-Valli G. Theoretical Study of the Aromatic Character of the Transition States of Allowed and Forbidden Cycloadditions Journal of the American Chemical Society. 117: 10531-10536. DOI: 10.1021/Ja00147A014 |
0.553 |
|
| 1995 |
Bearpark MJ, Olivucci M, Wilsey S, Bernardi F, Robb MA. An MC-SCF Study of Styrene Singlet-State Photoisomerization Journal of the American Chemical Society. 117: 6944-6953. DOI: 10.1021/Ja00131A017 |
0.703 |
|
| 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 |
0.455 |
|
| 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 |
0.329 |
|
| 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 |
0.523 |
|
| 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 |
0.747 |
|
| 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. |
0.503 |
|
| 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 |
0.594 |
|
| 1994 |
Celani P, Ottani S, Olivucci M, Bernardi F, Robb MA. What Happens during the Picosecond Lifetime of 2A1 Cyclohexa-1,3-diene? A CAS-SCF Study of the Cyclohexadiene/Hexatriene Photochemical Interconversion Journal of the American Chemical Society. 116: 10141-10151. DOI: 10.1021/Ja00101A037 |
0.448 |
|
| 1994 |
Palmer IJ, Ragazos IN, Bernardi F, Olivucci M, Robb MA. An MC-SCF Study of the (Photochemical) Paterno-Buchi Reaction Journal of the American Chemical Society. 116: 2121-2132. DOI: 10.1021/Ja00084A058 |
0.559 |
|
| 1994 |
Reguero M, Olivucci M, Bernardi F, Robb MA. Excited-State Potential Surface Crossings in Acrolein: A Model for Understanding the Photochemistry and Photophysics of .alpha.,.beta.-Enones Journal of the American Chemical Society. 116: 2103-2114. DOI: 10.1021/Ja00084A056 |
0.586 |
|
| 1994 |
Yamamoto N, Bernardi F, Bottoni A, Olivucci M, Robb MA, Wilsey S. Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study Journal of the American Chemical Society. 116: 2064-2074. DOI: 10.1021/Ja00084A052 |
0.571 |
|
| 1994 |
Olivucci M, Bernardi F, Ottani S, Robb MA. 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. 116: 2034-2048. DOI: 10.1021/Ja00084A050 |
0.611 |
|
| 1994 |
Olivucci M, Bernardi F, Celani P, Ragazos I, Robb MA. Excited-state cis-trans isomerization of cis-hexatriene. A CAS-SCF computational study Journal of the American Chemical Society. 116: 1077-1085. DOI: 10.1021/Ja00082A033 |
0.564 |
|
| 1994 |
Bearpark MJ, Robb MA, Bernhard Schlegel H. A direct method for the location of the lowest energy point on a potential surface crossing Chemical Physics Letters. 223: 269-274. DOI: 10.1016/0009-2614(94)00433-1 |
0.628 |
|
| 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 |
0.715 |
|
| 1993 |
Reguero M, Pappalardo RR, Robb MA, Rzepa HS. An MCSCF study of the effect of substituents and solvent on the [2 + 2]cycloaddition of tert-butylcyanoketene to phenylethene Journal of the Chemical Society-Perkin Transactions 1. 1499-1502. DOI: 10.1039/P29930001499 |
0.35 |
|
| 1993 |
Bernardi F, Robb MA, Rossi I, Venturini A. Ab initio study of the potential energy surface of the reaction of ethylene with nitronium ion Journal of Organic Chemistry. 58: 7074-7078. DOI: 10.1021/Jo00077A029 |
0.329 |
|
| 1993 |
Olivucci M, Ragazos IN, Bernardi F, Robb MA. A conical intersection mechanism for the photochemistry of butadiene. A MC-SCF study Journal of the American Chemical Society. 115: 3710-3721. DOI: 10.1021/Ja00062A042 |
0.58 |
|
| 1993 |
Bernardi F, Bottoni A, Olivucci M, Robb MA, Venturini A. Does a concerted path exist for the head-to-tail [2.pi.S + 2.pi.S] cycloaddition of silaethylene? Journal of the American Chemical Society. 115: 3322-3323. DOI: 10.1021/Ja00061A038 |
0.478 |
|
| 1993 |
Reguero M, Bernardi F, Jones H, Olivucci M, Ragazos IN, Robb MA. A concerted nonadiabatic reaction path for the singlet di-.pi.-methane rearrangement Journal of the American Chemical Society. 115: 2073-2074. DOI: 10.1021/Ja00058A083 |
0.497 |
|
| 1993 |
Palmer IJ, Ragazos IN, Bernardi F, Olivucci M, Robb MA. An MC-SCF study of the S1 and S2 photochemical reactions of benzene Journal of the American Chemical Society. 115: 673-682. DOI: 10.1021/Ja00055A042 |
0.516 |
|
| 1993 |
Bernardi F, Bottoni A, Rossi I, Robb MA. Theoretical study of substituent-effect on the stability of enolate ions Journal of Molecular Structure. 300: 157-169. DOI: 10.1016/0022-2860(93)87014-Z |
0.303 |
|
| 1993 |
Pappalardo RR, Reguero M, Robb MA, Frish M. Calculation of solvatochromic shifts using MC-SCF theory. The n—π* transition of acetone Chemical Physics Letters. 212: 12-17. DOI: 10.1016/0009-2614(93)87100-H |
0.385 |
|
| 1993 |
Bernardi F, Olivucci M, Robb M. Modelling Photochemical Reactivity of Organic Systems - A New Challenge to Quantum Computational Chemistry Israel Journal of Chemistry. 33: 265-276. DOI: 10.1002/Ijch.199300033 |
0.536 |
|
| 1992 |
Bernardi F, Bottoni A, Robb MA. An MCSCF/MP2 study of methylene insertion-abstraction reactions with C-H and C-Cl bonds Molecular Physics. 77: 51-60. DOI: 10.1080/00268979200102311 |
0.36 |
|
| 1992 |
Palmer IJ, Olivucci M, Bernardi F, Robb MA. An MC-SCF study of the thermal and photochemical cycloaddition of dewar benzene Journal of Organic Chemistry. 57: 5081-5087. DOI: 10.1021/Jo00045A017 |
0.536 |
|
| 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 |
0.54 |
|
| 1992 |
Bernardi F, Olivucci M, Robb MA, Tonachini G. Can a photochemical reaction be concerted? A theoretical study of the photochemical sigmatropic rearrangement of but-1-ene Journal of the American Chemical Society. 114: 5805-5812. DOI: 10.1021/Ja00040A049 |
0.605 |
|
| 1992 |
Bernardi F, Olivucci M, Ragazos IN, Robb MA. Origin of the nonstereospecificity in the ring opening of alkyl-substituted cyclobutenes Journal of the American Chemical Society. 114: 2752-2754. DOI: 10.1021/Ja00033A079 |
0.451 |
|
| 1992 |
Bernardi F, Olivucci M, Robb MA. Simulation of MC-SCF results on covalent organic multi-bond reactions: molecular mechanics with valence bond (MM-VB) Journal of the American Chemical Society. 114: 1606-1616. DOI: 10.1021/Ja00031A011 |
0.583 |
|
| 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 |
0.531 |
|
| 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 |
0.578 |
|
| 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 |
0.397 |
|
| 1991 |
Reguero M, Bernardi F, Bottoni A, Olivucci M, Robb MA. Chemiluminescent decomposition of 1,2-dioxetanes: an MC-SCF/MP2 study with VB analysis Journal of the American Chemical Society. 113: 1566-1572. DOI: 10.1021/Ja00005A018 |
0.569 |
|
| 1990 |
Bernardi F, De S, Olivucci M, Robb MA. The mechanism of ground-state-forbidden photochemical pericyclic reactions: evidence for real conical intersections Journal of the American Chemical Society. 112: 1737-1744. DOI: 10.1021/Ja00161A013 |
0.555 |
|
| 1990 |
Bearpark M, Bernardi F, Olivucci M, Robb MA. Factors controlling the synchronous versus asynchronous mechanism of the Cope rearrangement Journal of the American Chemical Society. 112: 1732-1737. DOI: 10.1021/Ja00161A012 |
0.621 |
|
| 1990 |
Bernardi F, Olivucci M, Robb MA. Predicting forbidden and allowed cycloaddition reactions: potential surface topology and its rationalization Accounts of Chemical Research. 23: 405-412. DOI: 10.1021/Ar00180A002 |
0.493 |
|
| 1989 |
Bernardi F, Olivucci M, Robb MA. A VB model of transition structure regions of the potential energy surfaces for forbidden and allowed cycloaddition reactions Research On Chemical Intermediates. 12: 217-249. DOI: 10.1163/156856789X00267 |
0.548 |
|
| 1989 |
Benassi R, Bernardi F, Bottoni A, Robb MA, Taddei F. An MCSCF ab initio study of CCl bond cleavage in H3CCl Chemical Physics Letters. 161: 79-84. DOI: 10.1016/S0009-2614(89)87035-6 |
0.385 |
|
| 1988 |
Bernardi F, Bottoni A, Olivucci M, Robb MA, Schlegel HB, Tonachini G. Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene. Journal of the American Chemical Society. 110: 5993-5. PMID 22148771 DOI: 10.1021/Ja00226A011 |
0.545 |
|
| 1988 |
Bernardi F, Olivucci M, McDouall JJW, Robb MA. Parametrization of a Heitler–London valence bond Hamiltonian from complete‐active‐space self‐consistent‐field computations: An application to chemical reactivity Journal of Chemical Physics. 89: 6365-6375. DOI: 10.1063/1.455404 |
0.529 |
|
| 1988 |
Bernardi F, Bottoni A, Olivucci M, McDouall JJW, Robb MA, Tonachini G. Potential energy surfaces of cycloaddition reactions Journal of Molecular Structure: Theochem. 165: 341-351. DOI: 10.1016/0166-1280(88)87031-3 |
0.521 |
|
| 1988 |
McDouall JJW, Robb MA, Bernardi F, Olivucci M. The diabatic surface method: A model for chemical reactivity Journal of Molecular Structure: Theochem. 167: 211-216. DOI: 10.1016/0166-1280(88)80225-2 |
0.535 |
|
| 1988 |
Bernardi F, Olivucci M, Poggi G, Robb MA, Tonachini G. An MC SCF study of the nucleophilic addition of OH− to ethene and formaldehyde Chemical Physics Letters. 144: 141-144. DOI: 10.1016/0009-2614(88)87105-7 |
0.543 |
|
| 1988 |
McDouall JJW, Peasley K, Robb MA. A simple MC SCF perturbation theory: Orthogonal valence bond Møller-Plesset 2 (OVB MP2) Chemical Physics Letters. 148: 183-189. DOI: 10.1016/0009-2614(88)80296-3 |
0.331 |
|
| 1988 |
Bernardi F, Grandinetti F, Guarino A, Robb M. Electronic structure of phenyl cation by MC SCF ab initio calculations Chemical Physics Letters. 153: 309-312. DOI: 10.1016/0009-2614(88)80146-5 |
0.368 |
|
| 1988 |
Bernardi F, Olivucci M, McDouall JJW, Robb MA. Parametrization of a Heitler-London valence bond Hamiltonian from complete-active-space self-consistent-field computations: An application to chemical reactivity The Journal of Chemical Physics. 89: 6365-6375. |
0.429 |
|
| 1987 |
Novoa JJ, McDouall JJW, Robb MA. The diradical nature of ketocarbenes occurring in the Wolff rearrangement. An MC-SCF study Journal of the Chemical Society, Faraday Transactions 2. 83: 1629. DOI: 10.1039/F29878301629 |
0.445 |
|
| 1987 |
Bernardi F, Olivucci M, McDouall JJW, Robb MA. Diabatic surfaces for two-bond addition reactions. Role of resonance interaction Journal of the American Chemical Society. 109: 544-553. DOI: 10.1021/Ja00236A037 |
0.494 |
|
| 1987 |
McDouall JJ, Robb M. The transformation of CAS SCF wavefunctions to valence bond space Chemical Physics Letters. 142: 131-135. DOI: 10.1016/0009-2614(87)80909-0 |
0.687 |
|
| 1987 |
Bernardi F, McDouall JJ, Robb MA. Transition structure in a diabatic surface formalism Journal of Computational Chemistry. 8: 296-306. DOI: 10.1002/Jcc.540080405 |
0.681 |
|
| 1986 |
Bernardi F, Olivucci M, Robb MA, Tonachini G. Diabatic surface methods for the study of the reactivity of organic molecules. 1. Cycloaddition of two ethylenes Journal of the American Chemical Society. 108: 1408-1415. DOI: 10.1021/Ja00267A008 |
0.487 |
|
| 1986 |
Tonachini G, Schlegel H, Bernardi F, Robb MA. The addition of 1Δg oxygen molecule and ethene to give dioxetane: An MCSCF study and characterization of some previously proposed pathways Journal of Molecular Structure: Theochem. 138: 221-227. DOI: 10.1016/0166-1280(86)87029-4 |
0.396 |
|
| 1986 |
Bernardi F, Bottoni A, Robb MA. A quantitative diabatic surface analysis of basis set effects in reactivity problems Journal of Molecular Structure: Theochem. 138: 213-219. DOI: 10.1016/0166-1280(86)87028-2 |
0.318 |
|
| 1986 |
Bernardi F, Olivucci M, Robb MA. The relationship between the nature of the critical points and the shape of the diabatic surfaces in multicenter reactions Journal of Molecular Structure: Theochem. 138: 97-105. DOI: 10.1016/0166-1280(86)87011-7 |
0.478 |
|
| 1986 |
Bernardi F, Demetraki Paleolog SA, McDouall JJ, Robb MA. An effective hamiltonian formalism for the computation of diabatic surfaces Journal of Molecular Structure: Theochem. 138: 23-38. DOI: 10.1016/0166-1280(86)87004-X |
0.716 |
|
| 1986 |
McDouall JJ, Robb MA, Bernardi F. An efficient algorithm for the approximate location of transition structures in a diabatic surface formalism Chemical Physics Letters. 129: 595-602. DOI: 10.1016/0009-2614(86)80407-9 |
0.678 |
|
| 1986 |
McDouall JJ, Robb MA. An intrinsic localization procedure for active CAS SCF orbitals Chemical Physics Letters. 132: 319-324. DOI: 10.1016/0009-2614(86)80132-4 |
0.682 |
|
| 1986 |
BERNARDI F, OLIVUCCI M, ROBB MA, TONACHINI G. ChemInform Abstract: Diabatic Surface Methods for the Study of the Reactivity of Organic Molecules. Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198630097 |
0.489 |
|
| 1985 |
Bernardi F, Bottoni A, Robb MA, Field MJ, Hillier IH, Guest MF. Towards an accurate ab initio calculation of the transition state structures of the Diels–Alder reaction Journal of the Chemical Society, Chemical Communications. 1051-1052. DOI: 10.1039/C39850001051 |
0.401 |
|
| 1985 |
THEODORAKOPOULOS G, PETSALAKIS ID, CSIZMADIA IG, ROBB MA. ChemInform Abstract: THEORETICAL AND EXPERIMENTAL IONIZATION POTENTIALS OF DIMETHYL SULFIDE AND DIMETHYL SULFOXIDE. THE EFFECT OF SUBSTITUENTS R ON THE SULFUR ESCA SHIFTS IN THE SERIES R2S, R2SO, R2SO2 Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198512042 |
0.432 |
|
| 1984 |
Bernardi F, Bottoni A, McDouall JJW, Robb MA, Schlegel HB. MCSCF gradient calculation of transition structures in organic reactions Faraday Symposia of the Chemical Society. 19: 137. DOI: 10.1039/Fs9841900137 |
0.374 |
|
| 1984 |
Bernardi F, Robb MA. Fragments in molecules: the decomposition of reaction surfaces into diabatic components in the framework of an ab initio CI approach Journal of the American Chemical Society. 106: 54-58. DOI: 10.1021/Ja00313A012 |
0.319 |
|
| 1984 |
Theodorakopoulos G, Petsalakis I, Csizmadia I, Robb M. Theoretical and experimental ionization potentials of (CH3)2S and (CH3)2SO. The effect of substituents R on the sulphur ESCA shifts in the series R2S, R2SO, R2SO2 Journal of Molecular Structure: Theochem. 110: 381-387. DOI: 10.1016/0166-1280(84)80087-1 |
0.453 |
|
| 1984 |
Bernardi F, Bottoni A, Tonachini G, Robb MA, Schlegel H. The structure of the singlet tetramethylene diradical intermediate Chemical Physics Letters. 108: 599-601. DOI: 10.1016/0009-2614(84)85063-0 |
0.318 |
|
| 1984 |
Bernardi F, Bottoni A, Robb MA. A multireference energy decomposition scheme with respect to fragment valence states Theoretica Chimica Acta. 64: 259-263. DOI: 10.1007/Bf00551011 |
0.34 |
|
| 1983 |
Bernardi F, Robb MA. A multi-reference approach to energy decomposition for molecular interactions Molecular Physics. 48: 1345-1355. DOI: 10.1080/00268978300100961 |
0.394 |
|
| 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 |
0.322 |
|
| 1982 |
Kozmutza C, Kapuy E, Robb MA, Daudel R, Csizmadia IG. Theory of lone pairs. IV. Molecular ion hole states of ten-electron hydrides. Molecular ionization potentials and proton affinities by directSCF calculations Journal of Computational Chemistry. 3: 14-22. DOI: 10.1002/Jcc.540030104 |
0.58 |
|
| 1982 |
STRAUSZ OP, KAPUY E, KOZMUTZA C, ROBB MA, CSIZMADIA IG. ChemInform Abstract: GEOMETRY DEPENDENCE OF THE PROTON AFFINITIES IN THE ELECTRONIC GROUND, EXCITED TRIPLET AND IONIZED DOUBLET STATES OF H2CO AND H2COH+ Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198249085 |
0.514 |
|
| 1982 |
Strausz OP, Kapuy E, Kozmutza C, Robb MA, Csizmadia IG. Geometry dependence of the proton affinities in the electronic ground, excited triplet and ionized doublet states of H2CO and H2COH+ Journal of Molecular Structure: Theochem. 89: 235-245. DOI: 10.1002/Chin.198249085 |
0.57 |
|
| 1981 |
Prime S, Rees C, Robb MA. Size consistency in multi-reference double excitation CI calculations Molecular Physics. 44: 173-185. DOI: 10.1080/00268978100102361 |
0.349 |
|
| 1981 |
Eade RH, Robb MA. Direct minimization in mc scf theory. the quasi-newton method Chemical Physics Letters. 83: 362-368. DOI: 10.1016/0009-2614(81)85480-2 |
0.311 |
|
| 1980 |
Baker H, Hegarty D, Robb MA. An energy-independent effective hamiltonian for ethylene Molecular Physics. 41: 653-668. DOI: 10.1080/00268978000103051 |
0.36 |
|
| 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 |
0.335 |
|
| 1980 |
Theodorakopoulos G, Csizmadia IG, Robb MA. Theoretical investigation of the sulphur K-LL auger energies and chemical shifts in a series of sulphur compounds Chemical Physics Letters. 69: 66-70. DOI: 10.1016/0009-2614(80)80014-5 |
0.518 |
|
| 1979 |
Hegarty D, Robb MA. Application of unitary group methods to configuration interaction calculations Molecular Physics. 38: 1795-1812. DOI: 10.1080/00268977900102871 |
0.317 |
|
| 1978 |
Altmann JA, Csizmadia IG, Robb MA, Yates K, Yates P. A theoretical study concerning mechanisms of the molecular rearrangement of carbonyl compounds to oxacarbenes in the lowest triplet state Journal of the American Chemical Society. 100: 1653-1657. DOI: 10.1021/Ja00474A002 |
0.521 |
|
| 1978 |
Robb M, Theodorakopoulos G, Csizmadia I. Theoretical Auger energies using a frozen orbital approximation: The S(2p → mm′) and O(1s → mm′) Auger spectrum of SO2 Chemical Physics Letters. 57: 423-428. DOI: 10.1016/0009-2614(78)85540-7 |
0.522 |
|
| 1978 |
Mezey PG, Robb MA, Yates K, Csizmadia IG. The instability of the planar structure of carbanion ?:CH2-CN Theoretica Chimica Acta. 49: 277-281. DOI: 10.1007/Bf00550037 |
0.486 |
|
| 1978 |
Strausz OP, Kozmutza C, Kapuy E, Robb MA, Theodorakopoulos G, Csizmadia IG. Vertical proton affinities of CH2O and CH2OH+ in their ground singlet, excited triplet and ionized doublet states Theoretica Chimica Acta. 48: 215-221. DOI: 10.1007/Bf00549020 |
0.57 |
|
| 1978 |
ALTMANN JA, CSIZMADIA IG, ROBB MA, YATES K, YATES P. ChemInform Abstract: A THEORETICAL STUDY CONCERNING MECHANISMS OF THE MOLECULAR REARRANGEMENT OF CARBONYL COMPOUNDS TO OXACARBENES IN THE LOWEST TRIPLET STATE Chemischer Informationsdienst. 9. DOI: 10.1002/Chin.197827091 |
0.526 |
|
| 1977 |
Theodorakopoulos G, Csizmadia IG, Robb MA, Kucsman á, Kapovits I. Experimental (ESCA) and theoretical (SCF–MO) determination of the oxidation state of sulphur in bis(2-carboxyphenyl) sulphur dihydroxide dilactone J. Chem. Soc., Faraday Trans. 2. 73: 293-297. DOI: 10.1039/F29777300293 |
0.522 |
|
| 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 |
0.303 |
|
| 1977 |
Eade RH, Robb MA, Theodorakopoulos G, Csizmadia I. Calculation of sulphur L(S2p)-MM Auger energies of H2S Chemical Physics Letters. 52: 526-529. DOI: 10.1016/0009-2614(77)80501-0 |
0.51 |
|
| 1977 |
Strausz O, Robb M, Theodorakopoulos G, Mezey P, Csizmadia I. Calculations on the singlet-triplet energy separations of silaethylene Chemical Physics Letters. 48: 162-165. DOI: 10.1016/0009-2614(77)80240-6 |
0.575 |
|
| 1974 |
Bearfield DW, Robb MA, Smith JAS. Deuteron magnetic resonance studies. Part 5.—Interpretation of deuteron quadrupole coupling constants using a localized orbital model J. Chem. Soc., Faraday Trans. 2. 70: 920-928. DOI: 10.1039/F29747000920 |
0.314 |
|
| 1973 |
Wolfe S, Tel LM, Haines WJ, Robb MA, Csizmadia IG. Gauche effect. Localized molecular orbitals and excited-state geometries in fluoromethanol Journal of the American Chemical Society. 95: 4863-4870. DOI: 10.1021/Ja00796A017 |
0.505 |
|
| 1973 |
Robb MA, Haines WJ, Csizmadia IG. Theoretical definition of the size of electron pairs and its stereochemical implications Journal of the American Chemical Society. 95: 42-48. DOI: 10.1021/Ja00782A007 |
0.461 |
|
| 1973 |
WOLFE S, TEL LM, HAINES WJ, ROBB MA, CSIZMADIA IG. ChemInform Abstract: THE GAUCHE EFFEKT, A STUDY OF LOCALIZED MOLECULAR ORBITALS AND EXCITED-STATE GEOMETRIES IN FCH2OH Chemischer Informationsdienst. 4. DOI: 10.1002/Chin.197340107 |
0.57 |
|
| 1973 |
ROBB MA, HAINES WJ, CSIZMADIA IG. ChemInform Abstract: THEORETISCHE DEFINITION DER ′GROESSE′ VON ELEKTRONENPAAREN UND IHRE STEREOCHEMISCHE BEDEUTUNG Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197311083 |
0.424 |
|
| 1972 |
Robb MA, Csizmadia IG. The generalized separated electron pair model. III. An application to three localization schemes for CO International Journal of Quantum Chemistry. 6: 367-382. DOI: 10.1002/Qua.560060215 |
0.421 |
|
| 1971 |
Robb MA, Csizmadia IG. Localized Intrapair Correlation in NH4+, NH3, NH2−, NH2−, and N3−. A Comparison of SEP Geminals, Interacting Geminals, and IEP Geminals The Journal of Chemical Physics. 54: 3646-3647. DOI: 10.1063/1.1675395 |
0.35 |
|
| 1971 |
Robb MA, Csizmadia IG. The generalized separated electron pair model. II. An application to NH4+, NH3, NH2?, NH2? and N3? International Journal of Quantum Chemistry. 5: 605-635. DOI: 10.1002/Qua.560050603 |
0.433 |
|
| 1970 |
Csizmadia IG, Kari RE, Polanyi JC, Roach AC, Robb MA. Ab InitioSCF–MO–CI Calculations for H−, H2, and H3+Using Gaussian Basis Sets The Journal of Chemical Physics. 52: 6205-6211. DOI: 10.1063/1.1672928 |
0.471 |
|
| 1970 |
Robb MA, Csizmadia IG. The generalized separated electron pair model. 1. An application to NH3 International Journal of Quantum Chemistry. 4: 365-387. DOI: 10.1002/Qua.560040404 |
0.469 |
|
| 1969 |
Robb MA, Csizmadia IG. Peptides from Non‐Amino Acid Sources. II. A Quantum‐Chemical Study of the Isomers of Formamide The Journal of Chemical Physics. 50: 1819-1829. DOI: 10.1063/1.1671278 |
0.573 |
|
| 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 |
0.509 |
|
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