| 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 |
0.745 |
|
| 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 |
0.722 |
|
| 2021 |
Segarra-Martí J, Bearpark MJ. Modelling photoionisation in isocytosine: potential formation of longer-lived excited state cations in its keto form. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34370368 DOI: 10.1002/cphc.202100402 |
0.329 |
|
| 2019 |
Segarra-Martí J, Segatta F, Mackenzie TA, Nenov A, Rivalta I, Bearpark MJ, Garavelli M. Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine. Faraday Discussions. 221: 219-244. PMID 31544178 DOI: 10.1039/c9fd00072k |
0.331 |
|
| 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 |
0.551 |
|
| 2019 |
Segarra-Martí J, Tran T, Bearpark MJ. Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlation. Physical Chemistry Chemical Physics : Pccp. PMID 30698175 DOI: 10.1039/c8cp07189f |
0.349 |
|
| 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 |
0.534 |
|
| 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 |
0.499 |
|
| 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 |
0.428 |
|
| 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 |
0.458 |
|
| 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 |
0.5 |
|
| 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 |
0.518 |
|
| 2016 |
Casellas J, Bearpark MJ, Reguero M. Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 17: 3068-3079. PMID 27398810 DOI: 10.1002/cphc.201600502 |
0.418 |
|
| 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 |
0.442 |
|
| 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 |
0.516 |
|
| 2016 |
Abdullahi MH, Thompson LM, Bearpark MJ, Vinader V, Afarinkia K. The role of substituents in retro Diels–Alder extrusion of CO2 from 2(H)-pyrone cycloadducts Tetrahedron. 72: 6021-6024. DOI: 10.1016/J.Tet.2016.07.066 |
0.558 |
|
| 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 |
0.46 |
|
| 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 |
0.541 |
|
| 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 |
0.552 |
|
| 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 |
0.584 |
|
| 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 |
0.431 |
|
| 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, 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 |
0.458 |
|
| 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 |
0.556 |
|
| 2014 |
Thompson LM, Lasoroski A, Champion PM, Sage JT, Frisch MJ, van Thor JJ, Bearpark MJ. Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment. Journal of Chemical Theory and Computation. 10: 751-66. PMID 26580050 DOI: 10.1021/Ct400664P |
0.624 |
|
| 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 |
0.533 |
|
| 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 |
0.48 |
|
| 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 |
0.511 |
|
| 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 |
0.513 |
|
| 2013 |
Serapian SA, Bearpark MJ, Bresme F. The shape of Au8: gold leaf or gold nugget? Nanoscale. 5: 6445-57. PMID 23744130 DOI: 10.1039/c3nr01500a |
0.712 |
|
| 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 |
0.516 |
|
| 2012 |
Vreven T, Thompson LM, Larkin SM, Kirker I, Bearpark MJ. Deconstructing the ONIOM Hessian: Investigating Method Combinations for Transition Structures. Journal of Chemical Theory and Computation. 8: 4907-14. PMID 26593184 DOI: 10.1021/Ct300612M |
0.626 |
|
| 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 |
0.74 |
|
| 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 |
0.483 |
|
| 2012 |
Van Thor JJ, Lincoln CN, Kellner B, Bourdakos KN, Thompson LM, Bearpark MJ, Champion PM, Sage JT. Ultrafast vibrational dynamics of parallel excited state proton transfer reactions in the Green Fluorescent Protein Vibrational Spectroscopy. 62: 1-6. DOI: 10.1016/J.Vibspec.2012.03.005 |
0.646 |
|
| 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 |
0.496 |
|
| 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 |
0.73 |
|
| 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 |
0.56 |
|
| 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 |
0.518 |
|
| 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 |
0.52 |
|
| 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 |
0.519 |
|
| 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 |
0.504 |
|
| 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 |
0.41 |
|
| 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 |
0.719 |
|
| 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 |
0.485 |
|
| 2008 |
Montagnese T, Ogliaro F, Wilsey S, Bearpark MJ. Inertial effects on the intramolecular vibrational energy redistribution and nonadiabatic photoisomerization of a 2,3-substituted 1,3-butadiene: a quasi-classical CASSCF dynamics study. The Journal of Physical Chemistry. A. 112: 13239-43. PMID 18950146 DOI: 10.1021/jp803751b |
0.342 |
|
| 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 |
0.502 |
|
| 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 |
0.719 |
|
| 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 |
0.586 |
|
| 2008 |
Hall KF, Vreven T, Frisch MJ, Bearpark MJ. Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181. Journal of Molecular Biology. 383: 106-21. PMID 18721811 DOI: 10.1016/j.jmb.2008.08.007 |
0.311 |
|
| 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 |
0.554 |
|
| 2008 |
Bearpark MJ, Larkin SM, Vreven T. Searching for conical intersections of potential energy surfaces with the ONIOM method: application to previtamin D. The Journal of Physical Chemistry. A. 112: 7286-95. PMID 18636693 DOI: 10.1021/jp802204w |
0.335 |
|
| 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 |
0.716 |
|
| 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 |
0.385 |
|
| 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 |
0.57 |
|
| 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 |
0.557 |
|
| 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 |
0.483 |
|
| 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 |
0.72 |
|
| 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 |
0.523 |
|
| 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 |
0.551 |
|
| 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 |
0.465 |
|
| 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 |
0.489 |
|
| 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 |
0.618 |
|
| 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 |
0.424 |
|
| 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 |
0.538 |
|
| 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 |
0.405 |
|
| 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 |
0.472 |
|
| 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 |
0.581 |
|
| 2006 |
Blancafort L, Ogliaro F, Olivucci M, Robb MA, Bearpark MJ, Sinicropi A. Computational Investigation of Photochemical Reaction Mechanisms Cheminform. 37. DOI: 10.1002/CHIN.200634295 |
0.412 |
|
| 2006 |
Bearpark MJ, Robb MA. Conical Intersection Species as Reactive Intermediates Reviews of Reactive Intermediate Chemistry. 379-414. DOI: 10.1002/9780470120828.ch9 |
0.376 |
|
| 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 |
0.721 |
|
| 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 |
0.588 |
|
| 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 |
0.426 |
|
| 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 |
0.468 |
|
| 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 |
0.491 |
|
| 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 |
0.411 |
|
| 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 |
0.575 |
|
| 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 |
0.687 |
|
| 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 |
0.582 |
|
| 2003 |
Bearpark MJ, Boggio-Pasqua M. Excited states of conjugated hydrocarbon radicals using the molecular mechanics ? valence bond (MMVB) method Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 110: 105-114. DOI: 10.1007/S00214-003-0461-3 |
0.304 |
|
| 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 |
0.537 |
|
| 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 |
0.513 |
|
| 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 |
0.6 |
|
| 2002 |
Bearpark MJ, Blancafort L, Robb MA. The pseudo-Jahn-Teller effect: A CASSCF diagnostic Molecular Physics. 100: 1735-1739. DOI: 10.1080/00268970110105442 |
0.448 |
|
| 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 |
0.768 |
|
| 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 |
0.423 |
|
| 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 |
0.489 |
|
| 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 |
0.641 |
|
| 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 |
0.661 |
|
| 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 |
0.401 |
|
| 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 |
0.783 |
|
| 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 |
0.664 |
|
| 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 |
0.768 |
|
| 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 |
0.574 |
|
| 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 |
0.559 |
|
| 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 |
0.648 |
|
| 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 |
0.671 |
|
| 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. |
0.602 |
|
| 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 |
0.649 |
|
| 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 |
0.618 |
|
| 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 |
0.627 |
|
| 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 |
0.644 |
|
| 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 |
0.66 |
|
| 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 |
0.68 |
|
| 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 |
0.651 |
|
| 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 |
0.644 |
|
| 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 |
0.655 |
|
| 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 |
0.482 |
|
| 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 |
0.686 |
|
| 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 |
0.624 |
|
| 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 |
0.695 |
|
| 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 |
0.509 |
|
| 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 |
0.646 |
|
| 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 |
0.525 |
|
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