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Year Citation  Score
2022 Yang X, Manathunga M, Gozem S, Léonard J, Andruniów T, Olivucci M. Quantum-classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency. Nature Chemistry. 14: 441-449. PMID 35241801 DOI: 10.1038/s41557-022-00892-6  0.676
2021 Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Guerrero Martínez YO, Gozem S, Ryazantsev MN, Coutinho K, Canuto S, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation. PMID 34379429 DOI: 10.1021/acs.jctc.1c00221  0.81
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  0.75
2021 Giuliani G, Melaccio F, Gozem S, Cappelli A, Olivucci M. QM/MM Investigation of the Spectroscopic Properties of the Fluorophore of Bacterial Luciferase. Journal of Chemical Theory and Computation. PMID 33449693 DOI: 10.1021/acs.jctc.0c01078  0.707
2020 Mroginski MA, Adam S, Amoyal GS, Barnoy A, Bondar AN, Borin V, Church JR, Domratcheva T, Ensing B, Fanelli F, Ferré N, Filiba O, Pedraza-González L, González R, González-Espinoza CE, ... ... Olivucci M, et al. Frontiers in Multiscale Modelling of Photoreceptor Proteins. Photochemistry and Photobiology. PMID 33369749 DOI: 10.1111/php.13372  0.748
2020 Marsili E, Olivucci M, Lauvergnat D, Agostini F. Quantum and quantum-classical studies of the photoisomerization of a retinal chromophore model. Journal of Chemical Theory and Computation. PMID 32931266 DOI: 10.1021/Acs.Jctc.0C00679  0.387
2020 Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, ... ... Olivucci M, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117. PMID 32505150 DOI: 10.1063/5.0004835  0.775
2020 Manathunga M, Jenkins AJ, Orozco-Gonzalez Y, Ghanbarpour A, Borhan B, Geiger JH, Larsen DS, Olivucci M. Computational and Spectroscopic Characterization of the Photocycle of an Artificial Rhodopsin. The Journal of Physical Chemistry Letters. PMID 32374610 DOI: 10.1021/Acs.Jpclett.0C00751  0.383
2020 Gozem S, Johnson PJM, Halpin A, Luk HL, Morizumi T, Prokhorenko VI, Ernst OP, Olivucci M, Miller RJD. Excited State Vibronic Dynamics of Bacteriorhodopsin From 2D Electronic Photon Echo Spectroscopy and Multi-Configurational Quantum Chemistry. The Journal of Physical Chemistry Letters. PMID 32330041 DOI: 10.1021/Acs.Jpclett.0C01063  0.731
2020 Pedraza-González L, Marín MDC, Jorge AN, Ruck TD, Yang X, Valentini A, Olivucci M, De Vico L. Web-ARM: a Web-Based Interface for the Automatic Construction of QM/MM Models of Rhodopsins. Journal of Chemical Information and Modeling. PMID 31909998 DOI: 10.1021/Acs.Jcim.9B00615  0.313
2019 Gholami S, Pedraza-González L, Yang X, Granovsky AA, Ioffe IN, Olivucci M. Multi-State Multi-Configuration Quantum Chemical Computation of the Two-Photon Absorption Spectra of Bovine Rhodopsin. The Journal of Physical Chemistry Letters. PMID 31545053 DOI: 10.1021/Acs.Jpclett.9B02291  0.357
2019 Gueye M, Paolino M, Gindensperger E, Haacke S, Olivucci M, Léonard J. Vibrational coherence and quantum yield of retinal-chromophore-inspired molecular switches. Faraday Discussions. PMID 31544177 DOI: 10.1039/C9Fd00062C  0.404
2019 Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... ... Olivucci M, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532  0.761
2019 Schapiro I, Gueye M, Paolino M, Fusi S, Marchand G, Haacke S, Martin ME, Huntress M, Vysotskiy VP, Veryazov V, Léonard J, Olivucci M. Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 31347633 DOI: 10.1039/C9Pp00223E  0.644
2019 Pieri E, Ledentu V, Sahlin M, Dehez F, Olivucci M, Ferré N. CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin pH-Dependent Electronic Absorption Spectrum. Journal of Chemical Theory and Computation. PMID 31264415 DOI: 10.1021/Acs.Jctc.9B00221  0.626
2019 Inoue K, Del Carmen Marín M, Tomida S, Nakamura R, Nakajima Y, Olivucci M, Kandori H. Red-shifting mutation of light-driven sodium-pump rhodopsin. Nature Communications. 10: 1993. PMID 31040285 DOI: 10.1038/S41467-019-10000-X  0.343
2019 Pagano K, Paolino M, Fusi S, Zanirato V, Trapella C, Giuliani G, Cappelli A, Zanzoni S, Molinari H, Ragona L, Olivucci M. Bile Acid Binding Protein Functionalization Leads to a Fully Synthetic Rhodopsin Mimic. The Journal of Physical Chemistry Letters. PMID 30995409 DOI: 10.1021/Acs.Jpclett.9B00210  0.304
2019 Pedraza-González L, De Vico L, Marín MDC, Fanelli F, Olivucci M. a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection and External Counter-ion Placement. Journal of Chemical Theory and Computation. PMID 30916955 DOI: 10.1021/Acs.Jctc.9B00061  0.367
2019 Marsili E, Farag MH, Yang X, De Vico L, Olivucci M. Two-State Three-Mode Parametrization of the Force Field of a Retinal Chromophore Model. The Journal of Physical Chemistry. A. PMID 30753077 DOI: 10.1021/Acs.Jpca.8B10010  0.368
2019 Marín MDC, De Vico L, Dong SS, Gagliardi L, Truhlar DG, Olivucci M. Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins. Journal of Chemical Theory and Computation. PMID 30721054 DOI: 10.1021/Acs.Jctc.8B01069  0.409
2018 Marín MDC, Agathangelou D, Orozco-Gonzalez Y, Valentini A, Kato Y, Abe-Yoshizumi R, Kandori H, Choi A, Jung KH, Haacke S, Olivucci M. Fluorescence enhancement of a microbial rhodopsin via electronic reprogramming. Journal of the American Chemical Society. PMID 30532962 DOI: 10.1021/Jacs.8B09311  0.305
2018 Manathunga M, Yang X, Olivucci M. Electronic State Mixing Controls the Photoreactivity of a Rhodopsin with all-trans Chromophore Analogues. The Journal of Physical Chemistry Letters. PMID 30336038 DOI: 10.1021/Acs.Jpclett.8B02550  0.396
2018 Nikolaev DM, Shtyrov AA, Panov MS, Jamal A, Chakchir OB, Kochemirovsky VA, Olivucci M, Ryazantsev MN. A Comparative Study of Modern Homology Modeling Algorithms for Rhodopsin Structure Prediction. Acs Omega. 3: 7555-7566. PMID 30087916 DOI: 10.1021/acsomega.8b00721  0.774
2018 El-Tahawy MMT, Nenov A, Weingart O, Olivucci M, Garavelli M. On the Relationship Between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model. The Journal of Physical Chemistry Letters. PMID 29791163 DOI: 10.1021/Acs.Jpclett.8B01062  0.424
2018 Smyrnova D, Marín MDC, Olivucci M, Ceulemans A. Systematic excited state studies of reversibly switchable fluorescent proteins. Journal of Chemical Theory and Computation. PMID 29772175 DOI: 10.1021/Acs.Jctc.8B00050  0.369
2018 Schnedermann C, Yang X, Liebel M, Spillane KM, Lugtenburg J, Fernández I, Valentini A, Schapiro I, Olivucci M, Kukura P, Mathies RA. Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision. Nature Chemistry. PMID 29556051 DOI: 10.1038/S41557-018-0014-Y  0.662
2018 Agathangelou D, Orozco-Gonzalez Y, Del Carmen Marín M, Roy PP, Brazard J, Kandori H, Jung KH, Léonard J, Buckup T, Ferré N, Olivucci M, Haacke S. Effect of point mutations on the ultrafast photo-isomerization of Anabaena sensory rhodopsin. Faraday Discussions. PMID 29388996 DOI: 10.1039/C7Fd00200A  0.658
2018 Gueye M, Manathunga M, Agathangelou D, Orozco Y, Paolino M, Fusi S, Haacke S, Olivucci M, Léonard J. Engineering the vibrational coherence of vision into a synthetic molecular device. Nature Communications. 9: 313. PMID 29358689 DOI: 10.1038/S41467-017-02668-W  0.417
2017 Orozco-Gonzalez Y, Manathunga M, Marín MDC, Agathangelou D, Jung KH, Melaccio F, Ferré N, Haacke S, Coutinho K, Canuto S, Olivucci M. An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. Journal of Chemical Theory and Computation. PMID 29112449 DOI: 10.1021/Acs.Jctc.7B00860  0.65
2017 Gozem S, Luk HL, Schapiro I, Olivucci M. Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores. Chemical Reviews. PMID 29083892 DOI: 10.1021/Acs.Chemrev.7B00177  0.797
2017 Manathunga M, Yang X, Orozco-Gonzalez Y, Olivucci M. Impact of Electronic State Mixing on the Photoisomerization Timescale of the Retinal Chromophore. The Journal of Physical Chemistry Letters. PMID 28981285 DOI: 10.1021/Acs.Jpclett.7B02344  0.44
2017 Valentini A, Rivero D, Zapata F, García-Iriepa C, Marazzi M, Palmeiro R, Fdez Galván I, Sampedro D, Olivucci M, Frutos LM. Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model. Angewandte Chemie (International Ed. in English). PMID 28251753 DOI: 10.1002/Anie.201611265  0.686
2016 Estrada LA, Francés-Monerris A, Schapiro I, Olivucci M, Roca-Sanjuán D. Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles. Physical Chemistry Chemical Physics : Pccp. PMID 27878166 DOI: 10.1039/C6Cp05231B  0.705
2016 Melaccio F, Del Carmen Marín M, Valentini A, Montisci F, Rinaldi S, Cherubini M, Yang X, Kato Y, Stenrup M, Orozco-Gonzalez Y, Ferré N, Luk HL, Kandori H, Olivucci M. Towards Automatic Rhodopsin Modeling as a Tool for High-throughput Computational Photobiology. Journal of Chemical Theory and Computation. PMID 27779842 DOI: 10.1021/Acs.Jctc.6B00367  0.652
2016 Paolino M, Gueye M, Pieri E, Manathunga M, Fusi S, Latterini L, Pannacci D, Filatov M, Léonard J, Olivucci M, Cappelli A. Design, Synthesis and Dynamics of a GFP Fluorophore Mimic with an Ultrafast Switching Function. Journal of the American Chemical Society. PMID 27322488 DOI: 10.1021/Jacs.5B10812  0.374
2016 Melaccio F, Calimet N, Schapiro I, Valentini A, Cecchini M, Olivucci M. Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment. The Journal of Physical Chemistry Letters. PMID 27322155 DOI: 10.1021/Acs.Jpclett.6B00977  0.648
2015 Tuna D, Lefrancois D, Wolański Ł, Gozem S, Schapiro I, Andruniów T, Dreuw A, Olivucci M. Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model. Journal of Chemical Theory and Computation. 11: 5758-81. PMID 26642989 DOI: 10.1021/Acs.Jctc.5B00022  0.8
2015 Manathunga M, Yang X, Luk HL, Gozem S, Frutos LM, Valentini A, Ferré N, Olivucci M. Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores. Journal of Chemical Theory and Computation. PMID 26640959 DOI: 10.1021/Acs.Jctc.5B00945  0.814
2015 Luk HL, Melaccio F, Rinaldi S, Gozem S, Olivucci M. Molecular bases for the selection of the chromophore of animal rhodopsins. Proceedings of the National Academy of Sciences of the United States of America. PMID 26607446 DOI: 10.1073/Pnas.1510262112  0.717
2015 Udvarhelyi A, Olivucci M, Domratcheva T. Role of the Molecular Environment in Flavoprotein Color and Redox Tuning: QM Cluster versus QM/MM Modeling. Journal of Chemical Theory and Computation. 11: 3878-94. PMID 26574469 DOI: 10.1021/Acs.Jctc.5B00197  0.421
2015 Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, ... ... Olivucci M, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/Jcc.24221  0.796
2015 Marchand G, Eng J, Schapiro I, Valentini A, Frutos LM, Pieri E, Olivucci M, Léonard J, Gindensperger E. Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center. The Journal of Physical Chemistry Letters. 6: 599-604. PMID 26262473 DOI: 10.1021/Jz502644H  0.778
2015 Zen A, Coccia E, Gozem S, Olivucci M, Guidoni L. Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model. Journal of Chemical Theory and Computation. 11: 992-1005. PMID 25821414 DOI: 10.1021/Ct501122Z  0.738
2015 Schapiro I, Roca-Sanjuán D, Lindh R, Olivucci M. A surface hopping algorithm for nonadiabatic minimum energy path calculations. Journal of Computational Chemistry. 36: 312-20. PMID 25564760 DOI: 10.1002/Jcc.23805  0.682
2015 Marchand G, Eng J, Schapiro I, Valentini A, Frutos LM, Pieri E, Olivucci M, Léonard J, Gindensperger E. Directionality of double-bond photoisomerization dynamics induced by a single stereogenic center Journal of Physical Chemistry Letters. 6: 599-604. DOI: 10.1021/jz502644h  0.733
2015 Zen A, Coccia E, Gozem S, Olivucci M, Guidoni L. Quantum monte carlo treatment of the charge transfer and diradical electronic character in a retinal chromophore minimal model Journal of Chemical Theory and Computation. 11: 992-1005. DOI: 10.1021/ct501122z  0.653
2015 Schapiro I, Roca-Sanjuán D, Lindh R, Olivucci M. A surface hopping algorithm for nonadiabatic minimum energy path calculations Journal of Computational Chemistry. 36: 312-320. DOI: 10.1002/jcc.23805  0.573
2014 Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection. Journal of Chemical Theory and Computation. 10: 3074-84. PMID 26588278 DOI: 10.1021/Ct500154K  0.815
2014 Schapiro I, Fusi S, Olivucci M, Andruniów T, Sasidharanpillai S, Loppnow GR. Initial excited-state dynamics of an N-alkylated indanylidene-pyrroline (NAIP) rhodopsin analog. The Journal of Physical Chemistry. B. 118: 12243-50. PMID 25255466 DOI: 10.1021/Jp508060Z  0.695
2014 Gozem S, Mirzakulova E, Schapiro I, Melaccio F, Glusac KD, Olivucci M. A conical intersection controls the deactivation of the bacterial luciferase fluorophore. Angewandte Chemie (International Ed. in English). 53: 9870-5. PMID 25045117 DOI: 10.1002/Anie.201404011  0.785
2014 Gozem S, Melaccio F, Luk HL, Rinaldi S, Olivucci M. Learning from photobiology how to design molecular devices using a computer Chemical Society Reviews. 43: 4019-4036. PMID 24811294 DOI: 10.1039/C4Cs00037D  0.67
2014 Filatov M, Olivucci M. Designing conical intersections for light-driven single molecule rotary motors: from precessional to axial motion. The Journal of Organic Chemistry. 79: 3587-600. PMID 24673424 DOI: 10.1021/Jo5004289  0.356
2014 Rinaldi S, Melaccio F, Gozem S, Fanelli F, Olivucci M. Comparison of the isomerization mechanisms of human melanopsin and invertebrate and vertebrate rhodopsins Proceedings of the National Academy of Sciences of the United States of America. 111: 1714-1719. PMID 24449866 DOI: 10.1073/Pnas.1309508111  0.723
2014 Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M. Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection Journal of Chemical Theory and Computation. 10: 3074-3084. DOI: 10.1021/ct500154k  0.777
2014 Gozem S, Mirzakulova E, Schapiro I, Melaccio F, Glusac KD, Olivucci M. A conical intersection controls the deactivation of the bacterial luciferase fluorophore Angewandte Chemie - International Edition. 53: 9870-9875. DOI: 10.1002/anie.201404011  0.715
2013 Huix-Rotllant M, Filatov M, Gozem S, Schapiro I, Olivucci M, Ferré N. Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model. Journal of Chemical Theory and Computation. 9: 3917-32. PMID 26592387 DOI: 10.1021/Ct4003465  0.817
2013 Gozem S, Melaccio F, Lindh R, Krylov AI, Granovsky AA, Angeli C, Olivucci M. Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods. Journal of Chemical Theory and Computation. 9: 4495-506. PMID 26589167 DOI: 10.1021/Ct400460H  0.792
2013 Gozem S, Krylov AI, Olivucci M. Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods. Journal of Chemical Theory and Computation. 9: 284-92. PMID 26589030 DOI: 10.1021/Ct300759Z  0.78
2013 Xu X, Gozem S, Olivucci M, Truhlar DG. Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry. The Journal of Physical Chemistry Letters. 4: 253-8. PMID 26283430 DOI: 10.1021/Jz301935X  0.727
2013 El-Khoury PZ, Joseph S, Schapiro I, Gozem S, Olivucci M, Tarnovsky AN. Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories. The Journal of Physical Chemistry. A. 117: 11271-5. PMID 24001155 DOI: 10.1021/Jp408441W  0.794
2013 Huntress MM, Gozem S, Malley KR, Jailaubekov AE, Vasileiou C, Vengris M, Geiger JH, Borhan B, Schapiro I, Larsen DS, Olivucci M. Toward an understanding of the retinal chromophore in rhodopsin mimics. The Journal of Physical Chemistry. B. 117: 10053-70. PMID 23971945 DOI: 10.1021/Jp305935T  0.801
2013 Bernini C, Andruniów T, Olivucci M, Pogni R, Basosi R, Sinicropi A. Effects of the protein environment on the spectral properties of tryptophan radicals in Pseudomonas aeruginosa azurin Journal of the American Chemical Society. 135: 4822-4833. PMID 23458492 DOI: 10.1021/Ja400464N  0.42
2013 Ngueye M, Schapiro I, Fusi S, Haacke S, Olivucci M, Léonard J. Coherent photoisomerization and quantum yield of biomimetic molecular switches Optics Infobase Conference Papers. DOI: 10.1109/CLEOE-IQEC.2013.6801978  0.578
2013 Léonard J, Briand J, Fusi S, Zanirato V, Olivucci M, Haacke S. Isomer-dependent vibrational coherence in ultrafast photoisomerization New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/10/105022  0.449
2013 Perrier A, Aloise S, Olivucci M, Jacquemin D. Inverse versus normal dithienylethenes: Computational investigation of the photocyclization reaction Journal of Physical Chemistry Letters. 4: 2190-2196. DOI: 10.1021/Jz401009B  0.426
2013 Xu X, Gozem S, Olivucci M, Truhlar DG. Combined self-consistent-field and spin-flip tamm-dancoff density functional approach to potential energy surfaces for photochemistry Journal of Physical Chemistry Letters. 4: 253-258. DOI: 10.1021/jz301935x  0.628
2013 El-Khoury PZ, Joseph S, Schapiro I, Gozem S, Olivucci M, Tarnovsky AN. Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories Journal of Physical Chemistry A. 117: 11271-11275. DOI: 10.1021/jp408441w  0.777
2013 Gozem S, Melaccio F, Lindh R, Krylov AI, Granovsky AA, Angeli C, Olivucci M. Mapping the excited state potential energy surface of a retinal chromophore model with multireference and equation-of-motion coupled-cluster methods Journal of Chemical Theory and Computation. 9: 4495-4506. DOI: 10.1021/ct400460h  0.737
2013 Huix-Rotllant M, Filatov M, Gozem S, Schapiro I, Olivucci M, Ferré N. Assessment of density functional theory for describing the correlation effects on the ground and excited state potential energy surfaces of a retinal chromophore model Journal of Chemical Theory and Computation. 9: 3917-3932. DOI: 10.1021/ct4003465  0.782
2013 Gozem S, Krylov AI, Olivucci M. Conical intersection and potential energy surface features of a model retinal chromophore: Comparison of EOM-CC and multireference methods Journal of Chemical Theory and Computation. 9: 284-292. DOI: 10.1021/ct300759z  0.73
2012 Gozem S, Huntress M, Schapiro I, Lindh R, Granovsky AA, Angeli C, Olivucci M. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model. Journal of Chemical Theory and Computation. 8: 4069-4080. PMID 26605574 DOI: 10.1021/Ct3003139  0.804
2012 Laricheva EN, Gozem S, Rinaldi S, Melaccio F, Valentini A, Olivucci M. Origin of Fluorescence in 11-cis Locked Bovine Rhodopsin. Journal of Chemical Theory and Computation. 8: 2559-63. PMID 26592102 DOI: 10.1021/Ct3002514  0.73
2012 Léonard J, Schapiro I, Briand J, Fusi S, Paccani RR, Olivucci M, Haacke S. Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 15296-304. PMID 23132675 DOI: 10.1002/Chem.201201430  0.676
2012 Léonard J, Schapiro I, Briand J, Fusi S, Paccani RR, Olivucci M, Haacke S. Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 15296-304. PMID 23132675 DOI: 10.1002/Chem.201201430  0.676
2012 Gozem S, Schapiro I, Ferré N, Olivucci M. The molecular mechanism of thermal noise in rod photoreceptors. Science (New York, N.Y.). 337: 1225-8. PMID 22955833 DOI: 10.1126/Science.1220461  0.805
2012 Melaccio F, Ferré N, Olivucci M. Quantum chemical modeling of rhodopsin mutants displaying switchable colors Physical Chemistry Chemical Physics. 14: 12485-12495. PMID 22699180 DOI: 10.1039/C2Cp40940B  0.649
2012 Gozem S, Schapiro I, Ferré N, Olivucci M. The molecular mechanism of thermal noise in rod photoreceptors Science. 337: 1225-1228. DOI: 10.1126/science.1220461  0.723
2012 Gozem S, Huntress M, Schapiro I, Lindh R, Granovsky AA, Angeli C, Olivucci M. Dynamic electron correlation effects on the ground state potential energy surface of a retinal chromophore model Journal of Chemical Theory and Computation. 8: 4069-4080. DOI: 10.1021/ct3003139  0.783
2012 Laricheva EN, Gozem S, Rinaldi S, Melaccio F, Valentini A, Olivucci M. Origin of fluorescence in 11-cis locked bovine rhodopsin Journal of Chemical Theory and Computation. 8: 2559-2563. DOI: 10.1021/ct3002514  0.622
2012 Léonard J, Schapiro I, Briand J, Fusi S, Paccani RR, Olivucci M, Haacke S. Cover Picture: Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches (Chem. Eur. J. 48/2012) Chemistry - a European Journal. 18: 15209-15209. DOI: 10.1002/Chem.201290204  0.621
2011 Zhou D, Mirzakulova E, Khatmullin R, Schapiro I, Olivucci M, Glusac KD. Fast excited-state deactivation in N(5)-ethyl-4a-hydroxyflavin pseudobase. The Journal of Physical Chemistry. B. 115: 7136-43. PMID 21553832 DOI: 10.1021/Jp201903H  0.663
2011 Grilj J, Laricheva EN, Olivucci M, Vauthey E. Fluorescence of radical ions in liquid solution: Wurster's blue as a case study. Angewandte Chemie (International Ed. in English). 50: 4496-8. PMID 21472940 DOI: 10.1002/Anie.201100015  0.362
2011 Schapiro I, Melaccio F, Laricheva EN, Olivucci M. Using the computer to understand the chemistry of conical intersections. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 10: 867-86. PMID 21373700 DOI: 10.1039/C0Pp00290A  0.665
2011 Schapiro I, Ryazantsev MN, Frutos LM, Ferré N, Lindh R, Olivucci M. The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects Journal of the American Chemical Society. 133: 3354-3364. PMID 21341699 DOI: 10.1021/Ja1056196  0.813
2011 Schapiro I, Melaccio F, Laricheva EN, Olivucci M. Using the computer to understand the chemistry of conical intersections Photochemical and Photobiological Sciences. 10: 867-886. DOI: 10.1039/c0pp00290a  0.569
2011 Zhou D, Mirzakulova E, Khatmullin R, Schapiro I, Olivucci M, Glusac KD. Fast excited-state deactivation in N(5)-ethyl-4a-hydroxyflavin pseudobase Journal of Physical Chemistry B. 115: 7136-7143. DOI: 10.1021/jp201903h  0.588
2011 Melaccio F, Olivucci M, Lindh R, Ferré N. Unique QM/MM potential energy surface exploration using microiterations International Journal of Quantum Chemistry. 111: 3339-3346. DOI: 10.1002/Qua.23067  0.651
2010 Strambi A, Durbeej B, Ferré N, Olivucci M. Anabaena sensory rhodopsin is a light-driven unidirectional rotor Proceedings of the National Academy of Sciences of the United States of America. 107: 21322-21326. PMID 21098308 DOI: 10.1073/Pnas.1015085107  0.653
2010 Altoè P, Cembran A, Olivucci M, Garavelli M. Aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of bacteriorhodopsin proton pumping Proceedings of the National Academy of Sciences of the United States of America. 107: 20172-20177. PMID 21048087 DOI: 10.1073/Pnas.1007000107  0.439
2010 Melloni A, Rossi Paccani R, Donati D, Zanirato V, Sinicropi A, Parisi ML, Martin E, Ryazantsev M, Ding WJ, Frutos LM, Basosi R, Fusi S, Latterini L, Ferré N, Olivucci M. Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization. Journal of the American Chemical Society. 132: 9310-9. PMID 20568762 DOI: 10.1021/Ja906733Q  0.791
2010 Melloni A, Rossi Paccani R, Donati D, Zanirato V, Sinicropi A, Parisi ML, Martin E, Ryazantsev M, Ding WJ, Frutos LM, Basosi R, Fusi S, Latterini L, Ferré N, Olivucci M. Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization. Journal of the American Chemical Society. 132: 9310-9. PMID 20568762 DOI: 10.1021/Ja906733Q  0.791
2010 Briand J, Bräm O, Réhault J, Léonard J, Cannizzo A, Chergui M, Zanirato V, Olivucci M, Helbing J, Haacke S. Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch Physical Chemistry Chemical Physics. 12: 3178-3187. PMID 20237707 DOI: 10.1039/B918603D  0.453
2010 Schapiro I, Ryazantsev MN, Ding WJ, Huntress MM, Melaccio F, Andruniow T, Olivucci M. Computational photobiology and beyond Australian Journal of Chemistry. 63: 413-429. DOI: 10.1071/Ch09563  0.809
2010 El-Khoury PZ, George L, Kalume A, Schapiro I, Olivucci M, Tarnovsky AN, Reid SA. Matrix isolation and computational studies of the CF2I radical Chemical Physics Letters. 496: 68-73. DOI: 10.1016/J.Cplett.2010.07.032  0.691
2010 Olivucci M, Robb MA, Bernardi F. ChemInform Abstract: Calculations of Excited-State Conformational Properties Cheminform. 33: no-no. DOI: 10.1002/chin.200225279  0.523
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  0.388
2009 Söderhjelm P, Husberg C, Strambi A, Olivucci M, Ryde U. Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities. Journal of Chemical Theory and Computation. 5: 649-658. PMID 26610229 DOI: 10.1021/Ct800459T  0.402
2009 Andruniów T, Olivucci M. How Does the Relocation of Internal Water Affect Resonance Raman Spectra of Rhodopsin? An Insight from CASSCF/Amber Calculations. Journal of Chemical Theory and Computation. 5: 3096-3104. PMID 26609989 DOI: 10.1021/Ct900071C  0.33
2009 Sinicropi A, Bernini C, Basosi R, Olivucci M. A novel biomimetic photochemical switch at work: Design of a photomodulable peptide Photochemical and Photobiological Sciences. 8: 1639-1649. PMID 20024160 DOI: 10.1039/B906271H  0.343
2009 Pistolesi S, Sinicropi A, Pogni R, Basosi R, Ferré N, Olivucci M. Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: the limiting cases of parvalbumin and monellin. The Journal of Physical Chemistry. B. 113: 16082-90. PMID 19835364 DOI: 10.1021/Jp9080993  0.669
2009 El-Khoury PZ, Tarnovsky AN, Schapiro I, Ryazantsev MN, Olivucci M. Structure of the photochemical reaction path populated via promotion of CF(2)I(2) into its first excited state. The Journal of Physical Chemistry. A. 113: 10767-71. PMID 19711974 DOI: 10.1021/Jp902873H  0.806
2009 El-Khoury PZ, Tarnovsky AN, Schapiro I, Ryazantsev MN, Olivucci M. Structure of the photochemical reaction path populated via promotion of CF2i2 into its first excited state Journal of Physical Chemistry A. 113: 10767-10771. DOI: 10.1021/jp902873h  0.616
2008 Sinicropi A, Martin E, Ryazantsev M, Helbing J, Briand J, Sharma D, Léonard J, Haacke S, Cannizzo A, Chergui M, Zanirato V, Fusi S, Santoro F, Basosi R, Ferré N, ... Olivucci M, et al. An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America. 105: 17642-7. PMID 19004797 DOI: 10.1073/Pnas.0802376105  0.803
2008 Sinicropi A, Martin E, Ryazantsev M, Helbing J, Briand J, Sharma D, Léonard J, Haacke S, Cannizzo A, Chergui M, Zanirato V, Fusi S, Santoro F, Basosi R, Ferré N, ... Olivucci M, et al. An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America. 105: 17642-7. PMID 19004797 DOI: 10.1073/Pnas.0802376105  0.803
2008 Olivucci M, Santoro F. Chemical selectivity through control of excited-state dynamics. Angewandte Chemie (International Ed. in English). 47: 6322-5. PMID 18680114 DOI: 10.1002/Anie.200800898  0.353
2008 Strambi A, Coto PB, Frutos LM, Ferré N, Olivucci M. Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin Journal of the American Chemical Society. 130: 3382-3388. PMID 18302369 DOI: 10.1021/Ja0749082  0.818
2008 El-Khoury PZ, Olivucci M, Tarnovsky AN. Switching on molecular iodine elimination through isomerization: The F2C-I-I isomer of difluorodiiodomethane Chemical Physics Letters. 462: 192-195. DOI: 10.1016/J.Cplett.2008.07.028  0.311
2008 Coto PB, Strambi A, Olivucci M. Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore Chemical Physics. 347: 483-491. DOI: 10.1016/J.Chemphys.2008.03.035  0.375
2007 Frutos LM, Andruniów T, Santoro F, Ferré N, Olivucci M. Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry Proceedings of the National Academy of Sciences of the United States of America. 104: 7764-7769. PMID 17470789 DOI: 10.1073/Pnas.0701732104  0.797
2007 Frutos LM, Sancho U, Garavelli M, Olivucci M, Castaño O. The role of the intersection space in the photochemistry of tricyclo[3.3.0.0(2,6)]octa-3,7-diene. The Journal of Physical Chemistry. A. 111: 2830-8. PMID 17388575 DOI: 10.1021/Jp067590T  0.651
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  0.71
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  0.71
2007 Lumento F, Zanirato V, Fusi S, Busi E, Latterini L, Elisei F, Sinicropi A, Andruniów T, Ferré N, Basosi R, Olivucci M. Quantum chemical modeling and preparation of a biomimetic photochemical switch. Angewandte Chemie (International Ed. in English). 46: 414-20. PMID 17146813 DOI: 10.1002/Anie.200602915  0.583
2007 Lumento F, Zanirato V, Fusi S, Busi E, Latterini L, Elisei F, Sinicropi A, Andruniów T, Ferré N, Basosi R, Olivucci M. Quantum chemical modeling and preparation of a biomimetic photochemical switch. Angewandte Chemie (International Ed. in English). 46: 414-20. PMID 17146813 DOI: 10.1002/Anie.200602915  0.583
2007 Castaño O, Sancho U, Garavelli M, Olivucci M, Frutos LM. The role of intersection space segments in photochemical reactions Aip Conference Proceedings. 963: 594-597. DOI: 10.1063/1.2836151  0.585
2007 Frutos LM, Sancho U, Garavelli M, Olivucci M, Castaño O. The role of the intersection space in the photochemistry of tricyclo[3.3.0.02,6]octa-3,7-diene Journal of Physical Chemistry A. 111: 2830-2838. DOI: 10.1021/jp067590t  0.568
2007 Strambi A, Coto PB, Ferré N, Olivucci M. Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin Theoretical Chemistry Accounts. 118: 185-191. DOI: 10.1007/S00214-007-0273-Y  0.689
2007 Santoro F, Lami A, Olivucci M. Complex excited dynamics around a plateau on a retinal-like potential surface: Chaos, multi-exponential decays and quantum/classical differences Theoretical Chemistry Accounts. 117: 1061-1072. DOI: 10.1007/S00214-006-0220-3  0.399
2006 Coto PB, Strambi A, Ferré N, Olivucci M. The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution Proceedings of the National Academy of Sciences of the United States of America. 103: 17154-17159. PMID 17090682 DOI: 10.1073/Pnas.0604048103  0.664
2006 Coto PB, Sinicropi A, De Vico L, Ferré N, Olivucci M. Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory Molecular Physics. 104: 983-991. DOI: 10.1080/00268970500415865  0.666
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  0.546
2005 De Vico L, Olivucci M, Lindh R. New General Tools for Constrained Geometry Optimizations. Journal of Chemical Theory and Computation. 1: 1029-37. PMID 26641918 DOI: 10.1021/Ct0500949  0.322
2005 Migani A, Gentili PL, Negri F, Olivucci M, Romani A, Favaro G, Becker RS. The ring-opening reaction of chromenes: a photochemical mode-dependent transformation. The Journal of Physical Chemistry. A. 109: 8684-92. PMID 16834270 DOI: 10.1021/Jp052996B  0.334
2005 Cembran A, González-Luque R, Altoè P, Merchán M, Bernardi F, Olivucci M, Garavelli M. Structure, spectroscopy, and spectral tuning of the gas-phase retinal chromophore: The β-ionone "Handle" and alkyl group effect Journal of Physical Chemistry A. 109: 6597-6605. PMID 16834008 DOI: 10.1021/Jp052068C  0.374
2005 Andruniów T, Fantacci S, De Angelis F, Ferré N, Olivucci M. Mechanism of the initial conformational transition of a photomodulable peptide Angewandte Chemie - International Edition. 44: 6077-6081. PMID 16108079 DOI: 10.1002/Anie.200501145  0.59
2005 Sinicropi A, Andruniow T, Ferré N, Basosi R, Olivucci M. Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level Journal of the American Chemical Society. 127: 11534-11535. PMID 16104693 DOI: 10.1021/Ja045269N  0.654
2005 Olivucci M, Lami A, Santoro F. A tiny excited-state barrier can induce a multiexponential decay of the retinal chromophore: A quantum dynamics investigation Angewandte Chemie - International Edition. 44: 5118-5121. PMID 16035016 DOI: 10.1002/Anie.200501236  0.405
2005 Cembran A, Bernardi F, Olivucci M, Garavelli M. The retinal chromophore/chloride ion pair: Structure of the photoisomerization path and interplay of charge transfer and covalent states Proceedings of the National Academy of Sciences of the United States of America. 102: 6255-6260. PMID 15855270 DOI: 10.1073/Pnas.0408723102  0.433
2005 Cembran A, Bernardi F, Olivucci M, Garavelli M. The retinal chromophore/chloride ion pair: Structure of the photoisomerization path and interplay of charge transfer and covalent states Proceedings of the National Academy of Sciences of the United States of America. 102: 6255-6260. PMID 15855270 DOI: 10.1073/pnas.0408723102  0.32
2005 Sinicropi A, Barbosa F, Basosi R, Giese B, Olivucci M. Mechanism of the Norrish-Yang photocyclization reaction of an alanine derivative in the singlet state: Origin of the chiral-memory effect Angewandte Chemie - International Edition. 44: 2390-2393. PMID 15761903 DOI: 10.1002/Anie.200461898  0.312
2005 De Vico L, Garavelli M, Bernardi F, Olivucci M. Photoisomerization mechanism of 11-cis-locked artificial retinal chromophores: Acceleration and primary photoproduct assignment Journal of the American Chemical Society. 127: 2433-2442. PMID 15724998 DOI: 10.1021/Ja045747U  0.452
2005 Sampedro D, Soldevilla A, Rodríguez MA, Campos PJ, Olivucci M. Mechanism of the N-cyclopropylimine-1-pyrroline photorearrangement. Journal of the American Chemical Society. 127: 441-8. PMID 15631495 DOI: 10.1021/Ja0467566  0.368
2005 Sinicropi A, Andruniow T, De Vico L, Ferré N, Olivucci M. Toward a computational photobiology Pure and Applied Chemistry. 77: 977-993. DOI: 10.1351/Pac200577060977  0.64
2005 Olivucci M, Sinicropi A. I - Computational Photochemistry Theoretical and Computational Chemistry. 16: 1-33. DOI: 10.1016/S1380-7323(05)80018-4  0.393
2004 Andruniów T, Ferré N, Olivucci M. Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level Proceedings of the National Academy of Sciences of the United States of America. 101: 17908-17913. PMID 15604139 DOI: 10.1073/Pnas.0407997101  0.721
2004 Cembran A, Bernardi F, Olivucci M, Garavelli M. Counterion controlled photoisomerization of retinal chromophore models: A computational investigation Journal of the American Chemical Society. 126: 16018-16037. PMID 15584736 DOI: 10.1021/Ja048782+  0.419
2004 Migani A, Sinicropi A, Ferré N, Cembran A, Garavelli M, Olivucci M. Structure of the intersection space associated with Z/E photoisomerization of retinal in rhodopsin proteins Faraday Discussions. 127: 179-191. PMID 15471346 DOI: 10.1039/B315217K  0.677
2004 Helbing J, Bregy H, Bredenbeck J, Pfister R, Hamm P, Huber R, Wachtveitl J, De Vico L, Olivucci M. A fast photoswitch for minimally perturbed peptides: investigation of the trans-->cis photoisomerization of N-methylthioacetamide. Journal of the American Chemical Society. 126: 8823-34. PMID 15250736 DOI: 10.1021/Ja049227A  0.405
2004 Martin ME, Negri F, Olivucci M. Origin, Nature, and Fate of the Fluorescent State of the Green Fluorescent Protein Chromophore at the CASPT2//CASSCF Resolution Journal of the American Chemical Society. 126: 5452-5464. PMID 15113217 DOI: 10.1021/Ja037278M  0.357
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  0.672
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  0.672
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  0.707
2004 Fantacci S, Migani A, Olivucci M. CASPT2/CASSCF and TDDFT/CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore Journal of Physical Chemistry A. 108: 1208-1213. DOI: 10.1021/Jp0362335  0.457
2004 Busi E, Basosi R, Ponticelli F, Olivucci M. An innovative approach to the design of plastic antibodies: Molecular imprinting via a non-polar transition state analogue Journal of Molecular Catalysis a: Chemical. 217: 31-36. DOI: 10.1016/J.Molcata.2004.03.044  0.319
2004 Ferré N, Cembran A, Garavelli M, Olivucci M. Complete-active-space self-consistent-field/Amber parameterization of the Lys296-retinal-Glu113 rhodopsin chromophore-counterion system Theoretical Chemistry Accounts. 112: 335-341. DOI: 10.1007/S00214-004-0593-0  0.698
2003 Sinicropi A, Migani A, De Vico L, Olivucci M. Photoisomerization acceleration in retinal protonated Schiff-base models. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 2: 1250-5. PMID 14717218 DOI: 10.1039/B307333P  0.422
2003 Cembran A, Bernardi F, Olivucci M, Garavelli M. Excited-state singlet manifold and oscillatory features of a nonatetraeniminium retinal chromophore model Journal of the American Chemical Society. 125: 12509-12519. PMID 14531695 DOI: 10.1021/Ja030215J  0.448
2003 Sinicropi A, Page CS, Adam W, Olivucci M. Computational study on the origin of the stereoselectivity for the photochemical denitrogenation of diazabicycloheptene. Journal of the American Chemical Society. 125: 10947-59. PMID 12952476 DOI: 10.1021/Ja0263137  0.398
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  0.662
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  0.662
2003 Ferré N, Olivucci M. Probing the rhodopsin cavity with reduced retinal models at the CASPT2/CASSCF/AMBER level of theory Journal of the American Chemical Society. 125: 6868-6869. PMID 12783530 DOI: 10.1021/Ja035087D  0.695
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  0.566
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  0.566
2003 Page CS, Olivucci M. Ground and excited state CASPT2 geometry optimizations of small organic molecules. Journal of Computational Chemistry. 24: 298-309. PMID 12548721 DOI: 10.1002/Jcc.10145  0.428
2003 Ferré N, Olivucci M. The amide bond: Pitfalls and drawbacks of the link atom scheme Journal of Molecular Structure: Theochem. 632: 71-82. DOI: 10.1016/S0166-1280(03)00289-6  0.64
2002 Sinicropi A, Nau WM, Olivucci M. Excited state quenching via "unsuccessful" chemical reactions. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 1: 537-46. PMID 12659494 DOI: 10.1039/B202653H  0.431
2002 Ruiz DS, Cembran A, Garavelli M, Olivucci M, Fuss W. Structure of the conical intersections driving the cis-trans photoisomerization of conjugated molecules. Photochemistry and Photobiology. 76: 622-33. PMID 12511042 DOI: 10.1562/0031-8655(2002)076<0622:Sotcid>2.0.Co;2  0.384
2002 Garavelli M, Bernardi F, Cembran A, Castaño O, Frutos LM, Merchán M, Olivucci M. Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons. Journal of the American Chemical Society. 124: 13770-89. PMID 12431107 DOI: 10.1021/Ja020741V  0.725
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  0.596
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  0.58
2002 De Vico L, Page CS, Garavelli M, Bernardi F, Basosi R, Olivucci M. Reaction path analysis of the "tunable" photoisomerization selectivity of free and locked retinal chromophores. Journal of the American Chemical Society. 124: 4124-34. PMID 11942852 DOI: 10.1021/Ja017502C  0.456
2002 Garavelli M, Bernardi F, Roob MA, Olivucci M. Computer simulation of photoinduced molecular motion and reactivity International Journal of Photoenergy. 4: 57-68. DOI: 10.1155/S1110662X02000107  0.391
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  0.561
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  0.765
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  0.715
2001 Garavelli M, Page CS, Celani P, Olivucci M, Schmid WE, Trushin SA, Fuss W. Reaction path of a sub-200 fs photochemical electrocyclic reaction Journal of Physical Chemistry A. 105: 4458-4469. DOI: 10.1021/Jp010359P  0.447
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  0.621
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  0.439
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  0.424
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  0.621
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  0.615
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  0.734
2000 Page CS, Olivucci M, Merchán M. A theoretical study of the low-lying states of the anionic and protonated ionic forms of urocanic acid Journal of Physical Chemistry A. 104: 8796-8805. DOI: 10.1021/Jp001667A  0.423
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  0.467
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  0.599
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  0.81
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  0.71
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  0.504
2000 Robb MA, Garavelli M, Olivucci M, Bernardi F. A computational strategy for organic photochemistry Reviews in Computational Chemistry. 15: 87-146.  0.395
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  0.798
1999 Page CS, Merchan M, Serrano-Andrés L, Olivucci M. A theoretical study of the low-lying excited states of tram- and cis-urocanic acid Journal of Physical Chemistry A. 103: 9864-9871. DOI: 10.1021/Jp991657D  0.423
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  0.598
1999 Nau WM, Greiner G, Rau H, Wall J, Olivucci M, Scaiano JC. Fluorescence of 2,3-diazabicyclo[2.2.2]oct-2-ene revisited: Solvent-induced quenching of the n,π*-excited state by an aborted hydrogen atom transfer Journal of Physical Chemistry A. 103: 1579-1584. DOI: 10.1021/Jp984303F  0.355
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  0.587
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  0.543
1999 Garavelli M, Negri F, Olivucci M. Initial excited-state relaxation of the isolated 11-cis protonated schiff base of retinal: Evidence for in-plane motion from ab initio quantum chemical simulation of the resonance raman spectrum Journal of the American Chemical Society. 121: 1023-1029. DOI: 10.1021/Ja981719Y  0.375
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  0.49
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  0.608
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  0.659
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  0.597
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  0.626
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  0.709
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  0.441
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  0.5
1998 Garavelli M, Vreven T, Celani P, Bernardi F, Robb MA, Olivucci M. Photoisomerization Path for a Realistic Retinal Chromophore Model:  The Nonatetraeniminium Cation Journal of the American Chemical Society. 120: 1285-1288. DOI: 10.1021/Ja972695I  0.402
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  0.477
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  0.526
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  0.73
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  0.587
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  0.443
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.  0.492
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.  0.657
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.  0.459
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  0.557
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  0.564
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  0.682
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  0.699
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  0.573
1997 Vreven T, Bernardi F, Garavelli M, Olivucci M, Robb MA, Schlegel HB. Ab InitioPhotoisomerization Dynamics of a Simple Retinal Chromophore Model Journal of the American Chemical Society. 119: 12687-12688. DOI: 10.1021/Ja9725763  0.362
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  0.603
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  0.597
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  0.706
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  0.634
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  0.573
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.  0.436
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.  0.407
1996 Bernardi F, Olivucci M, Robb MA. Potential energy surface crossings in organic photochemistry Chemical Society Reviews. 25: 321-328. DOI: 10.1039/Cs9962500321  0.497
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  0.554
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  0.482
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  0.718
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  0.727
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  0.724
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  0.715
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  0.707
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  0.728
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.  0.407
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  0.57
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  0.541
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  0.54
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  0.462
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  0.492
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  0.551
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  0.704
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  0.462
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  0.528
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  0.746
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.  0.511
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  0.598
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  0.456
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  0.556
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  0.581
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  0.567
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  0.608
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  0.567
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  0.707
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  0.592
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  0.469
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  0.506
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  0.512
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  0.569
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  0.538
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  0.547
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  0.603
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  0.461
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  0.599
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  0.537
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
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  0.564
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  0.563
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  0.632
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  0.504
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  0.558
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  0.546
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  0.526
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  0.544
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  0.533
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.  0.447
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  0.507
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  0.496
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  0.485
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  0.496
1985 Bernardi F, Bottoni A, Olivucci M, Tonachini G. A quantitative analysis of the factors controlling the inversion barriers in AH3 molecules Journal of Molecular Structure: Theochem. 133: 243-261. DOI: 10.1016/0166-1280(85)85022-3  0.34
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