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Massimo Olivucci, Ph.D. - Publications

Affiliations: 
Università di Siena / Bowling Green State University 
Area:
Theoretical Chemistry
Website:
http://www.bgsu.edu/departments/chem/faculty/massimo/Home.html
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293 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.56
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  0.72
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  0.72
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  0.56
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  0.44
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  0.56
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  0.72
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  0.72
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  0.4
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  0.44
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  0.72
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  0.64
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  0.72
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  0.4
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  0.56
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  0.72
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  0.44
2016 Luk HL, Bhattacharyya N, Montisci F, Morrow JM, Melaccio F, Wada A, Sheves M, Fanelli F, Chang BS, Olivucci M. Modulation of thermal noise and spectral sensitivity in Lake Baikal cottoid fish rhodopsins. Scientific Reports. 6: 38425. PMID 27934935 DOI: 10.1038/srep38425  0.56
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  0.72
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  0.56
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  0.32
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  0.72
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  1
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  1
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  1
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  1
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  1
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  0.72
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  0.56
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  0.72
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  1
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  1
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  1
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  0.56
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  1
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  0.72
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  1
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  0.32
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  1
2014 Filatov M, Olivucci M. Designing conical intersections for light-driven single molecule rotary motors: From precessional to axial motion Journal of Organic Chemistry. 79: 3587-3600. DOI: 10.1021/jo5004289  1
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  1
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  1
2014 Gueye M, Haacke S, Fusi S, Olivucci M, Gindensperger E, Léonard J. Ultrafast E to Z photoisomerization of chiral biomimetic molecular switches Optics Infobase Conference Papers.  1
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  0.72
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  0.56
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  0.56
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  0.56
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  0.72
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  1
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  1
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  1
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  1
2013 Léonard J, Polli D, Cerullo G, Olivucci M, Haacke S. Influence of the chemical design on the coherent photoisomerization of biomimetic molecular switches Epj Web of Conferences. 41. DOI: 10.1051/epjconf/20134105006  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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  0.72
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  0.56
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  1
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  1
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  0.72
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  1
2012 Dunkelberger AD, Kieda RD, Shin JY, Rossi Paccani R, Fusi S, Olivucci M, Crim FF. Photoisomerization and relaxation dynamics of a structurally modified biomimetic photoswitch. The Journal of Physical Chemistry. A. 116: 3527-33. PMID 22409209 DOI: 10.1021/jp300153a  1
2012 Dunkelberger AD, Kieda RD, Shin JY, Rossi Paccani R, Fusi S, Olivucci M, Crim FF. Photoisomerization and relaxation dynamics of a structurally modified biomimetic photoswitch. The Journal of Physical Chemistry. A. 116: 3527-33. PMID 22409209 DOI: 10.1021/jp300153a  1
2012 Rossi Paccani R, Donati D, Fusi S, Latterini L, Farina G, Zanirato V, Olivucci M. Toward a stable α-cycloalkyl amino acid with a photoswitchable cationic side chain. The Journal of Organic Chemistry. 77: 1738-48. PMID 22239068 DOI: 10.1021/jo2022263  1
2012 Rossi Paccani R, Donati D, Fusi S, Latterini L, Farina G, Zanirato V, Olivucci M. Toward a stable α-cycloalkyl amino acid with a photoswitchable cationic side chain. The Journal of Organic Chemistry. 77: 1738-48. PMID 22239068 DOI: 10.1021/jo2022263  1
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  1
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  0.72
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  1
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  0.72
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  1
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  0.56
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  0.72
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  0.56
2011 Röhault J, Zanirato V, Olivucci M, Helbing J. Linear dichroism amplification: Adapting a long-known technique for ultrasensitive femtosecond IR spectroscopy Journal of Chemical Physics. 134. PMID 21456685 DOI: 10.1063/1.3572334  1
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  0.72
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  1
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  1
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  0.72
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  1
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  0.72
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  1
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  0.56
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 Edition. 50: 4496-4498. DOI: 10.1002/anie.201100015  1
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 Edition. 50: 4496-4498. DOI: 10.1002/anie.201100015  0.56
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  1
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  1
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  0.44
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  1
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  1
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  1
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  1
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  0.72
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  1
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  0.72
2010 Briand J, Léonard J, Zanirato V, Olivucci M, Haacke S. Coherent torsional motion and isomerization dynamics across a conical intersection Optics Infobase Conference Papers.  1
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  1
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  0.4
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  0.72
2009 Rivado-Casas L, Sampedro D, Campos PJ, Fusi S, Zanirato V, Olivucci M. Fluorenylidene-pyrroline biomimetic light-driven molecular switches. The Journal of Organic Chemistry. 74: 4666-74. PMID 19485347 DOI: 10.1021/jo802792j  1
2009 Rivado-Casas L, Sampedro D, Campos PJ, Fusi S, Zanirato V, Olivucci M. Fluorenylidene-pyrroline biomimetic light-driven molecular switches. The Journal of Organic Chemistry. 74: 4666-74. PMID 19485347 DOI: 10.1021/jo802792j  1
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 Journal of Physical Chemistry B. 113: 16082-16090. DOI: 10.1021/jp9080993  1
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 Journal of Physical Chemistry B. 113: 16082-16090. DOI: 10.1021/jp9080993  1
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  1
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  0.72
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. DOI: 10.1021/ct900071c  1
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. DOI: 10.1021/ct800459t  1
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. DOI: 10.1021/ct800459t  1
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  1
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  1
2008 Coto PB, Martí S, Oliva M, Olivucci M, Merchán M, Andrés J. Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods. The Journal of Physical Chemistry. B. 112: 7153-6. PMID 18507438 DOI: 10.1021/jp711396b  1
2008 Coto PB, Martí S, Oliva M, Olivucci M, Merchán M, Andrés J. Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods. The Journal of Physical Chemistry. B. 112: 7153-6. PMID 18507438 DOI: 10.1021/jp711396b  1
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  1
2008 Sinicropi A, Basosi R, Olivucci M. Recent applications of a QM/MM scheme at the CASPT2//CASSCF/AMBER (or CHARMM) level of theory in photochemistry and photobiology Journal of Physics: Conference Series. 101. DOI: 10.1088/1742-6596/101/1/012001  1
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  1
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  0.72
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  1
2008 Olivucci M, Santoro F. Chemical selectivity through control of excited-state dynamics Angewandte Chemie - International Edition. 47: 6322-6325. DOI: 10.1002/anie.200800898  1
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  1
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  0.64
2007 Migani A, Bearpark MJ, Olivucci M, Robb MA. Photostability versus photodegradation in the excited-state intramolecular proton transfer of nitro enamines: competing reaction paths and conical intersections. Journal of the American Chemical Society. 129: 3703-13. PMID 17335277 DOI: 10.1021/ja066592o  1
2007 Migani A, Bearpark MJ, Olivucci M, Robb MA. Photostability versus photodegradation in the excited-state intramolecular proton transfer of nitro enamines: competing reaction paths and conical intersections. Journal of the American Chemical Society. 129: 3703-13. PMID 17335277 DOI: 10.1021/ja066592o  1
2007 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  1
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  1
2007 Santoro F, Barone V, Improta R, Lami A, Olivucci M. Quantum dynamics of ultrafast photoinduced processes in biological molecules Aip Conference Proceedings. 963: 667-670. DOI: 10.1063/1.2836172  1
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  1
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  1
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  0.64
2007 Zanirato V, Pollini GP, De Risi C, Valente F, Melloni A, Fusi S, Barbetti J, Olivucci M. Synthesis of biomimetic light-driven molecular switches via a cyclopropyl ring-opening/nitrilium ion ring-closing tandem reaction Tetrahedron. 63: 4975-4982. DOI: 10.1016/j.tet.2007.03.141  1
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  1
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  1
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  1
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  1
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  0.4
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  0.56
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  0.72
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  1
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  0.44
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  1
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  1
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  1
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  1
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  0.44
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  1
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  1
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  1
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  0.56
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 Journal of Physical Chemistry A. 109: 8684-8692. DOI: 10.1021/jp052996b  1
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: 441-448. DOI: 10.1021/ja0467566  1
2005 De Vico L, Olivucci M, Lindh R. New general tools for constrained geometry optimizations Journal of Chemical Theory and Computation. 1: 1029-1037. DOI: 10.1021/ct0500949  1
2005 De Vico L, Olivucci M, Lindh R. New general tools for constrained geometry optimizations Journal of Chemical Theory and Computation. 1: 1029-1037. DOI: 10.1021/ct0500949  0.56
2005 Sinicropi A, Olivucci M. Toward accurate computations in photobiology Theory and Applications of Computational Chemistry. 269-289. DOI: 10.1016/B978-044451719-7/50055-X  1
2005 Olivucci M. Theoretical and Computational Chemistry: Preface Theoretical and Computational Chemistry. 16: xiii-xv.  1
2005 Olivucci M, Sinicropi A. I. Computational photochemistry Theoretical and Computational Chemistry. 16: 1-33.  1
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  1
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+  1
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  1
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  0.6
2004 Sampedro D, Migani A, Pepi A, Busi E, Basosi R, Latterini L, Elisei F, Fusi S, Ponticelli F, Zanirato V, Olivucci M. Design and photochemical characterization of a biomimetic light-driven Z/E switcher. Journal of the American Chemical Society. 126: 9349-59. PMID 15281826 DOI: 10.1021/ja038859e  1
2004 Sampedro D, Migani A, Pepi A, Busi E, Basosi R, Latterini L, Elisei F, Fusi S, Ponticelli F, Zanirato V, Olivucci M. Design and photochemical characterization of a biomimetic light-driven Z/E switcher. Journal of the American Chemical Society. 126: 9349-59. PMID 15281826 DOI: 10.1021/ja038859e  1
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  1
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  1
2004 Groenhof G, Bouxin-Cademartory M, Hess B, De Visser SP, Berendsen HJ, Olivucci M, Mark AE, Robb MA. Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein. Journal of the American Chemical Society. 126: 4228-33. PMID 15053611 DOI: 10.1021/ja039557f  1
2004 Groenhof G, Bouxin-Cademartory M, Hess B, De Visser SP, Berendsen HJ, Olivucci M, Mark AE, Robb MA. Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein. Journal of the American Chemical Society. 126: 4228-33. PMID 15053611 DOI: 10.1021/ja039557f  1
2004 Weingart O, Migani A, Olivucci M, Robb MA, Buss V, Hunt P. Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics Journal of Physical Chemistry A. 108: 4685-4693. DOI: 10.1021/jp049140b  1
2004 Weingart O, Migani A, Olivucci M, Robb MA, Buss V, Hunt P. Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics Journal of Physical Chemistry A. 108: 4685-4693. DOI: 10.1021/jp049140b  1
2004 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  1
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  0.72
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  1
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  1
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  0.64
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  0.72
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  1
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  0.48
2003 Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene. Journal of Computational Chemistry. 24: 1357-63. PMID 12827677 DOI: 10.1002/jcc.10278  1
2003 Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene. Journal of Computational Chemistry. 24: 1357-63. PMID 12827677 DOI: 10.1002/jcc.10278  1
2003 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  1
2003 Migani A, Robb MA, Olivucci M. Relationship between photoisomerization path and intersection space in a retinal chromophore model. Journal of the American Chemical Society. 125: 2804-8. PMID 12603170 DOI: 10.1021/ja027352l  1
2003 Migani A, Robb MA, Olivucci M. Relationship between photoisomerization path and intersection space in a retinal chromophore model. Journal of the American Chemical Society. 125: 2804-8. PMID 12603170 DOI: 10.1021/ja027352l  1
2003 Sinicropi A, Migani A, De Vico L, Olivucci M. Photoisomerization acceleration in retinal protonated Schiff-base models Photochemical and Photobiological Sciences. 2: 1250-1255. DOI: 10.1039/b307333p  1
2003 Sinicropi A, Migani A, De Vico L, Olivucci M. Photoisomerization acceleration in retinal protonated Schiff-base models Photochemical and Photobiological Sciences. 2: 1250-1255. DOI: 10.1039/b307333p  0.72
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: 10947-10959. DOI: 10.1021/ja0263137  1
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: 10947-10959. DOI: 10.1021/ja0263137  0.48
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  1
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  0.4
2003 Page CS, Olivucci M. Ground and excited state CASPT2 geometry optimizations of small organic molecules Journal of Computational Chemistry. 24: 298-309. DOI: 10.1002/jcc.10145  1
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  1
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  1
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  1
2002 Adam W, García H, Diedering M, Martí V, Olivucci M, Palomares E. Stereochemical memory in the temperature-dependent photodenitrogenation of bridgehead-substituted DBH-type azoalkanes: inhibition of inverted-housane formation in the diazenyl diradical through the mass effect (inertia) and steric hindrance. Journal of the American Chemical Society. 124: 12192-9. PMID 12371859 DOI: 10.1021/ja026321n  1
2002 Ismail N, Blancafort L, Olivucci M, Kohler B, Robb MA. Ultrafast decay of electronically excited singlet cytosine via a pi,pi* to n(O),pi* state switch. Journal of the American Chemical Society. 124: 6818-9. PMID 12059190 DOI: 10.1021/ja0258273  1
2002 Blancafort L, González D, Olivucci M, Robb MA. Quenching of tryptophan (1)(pi,pi*) fluorescence induced by intramolecular hydrogen abstraction via an aborted decarboxylation mechanism. Journal of the American Chemical Society. 124: 6398-406. PMID 12033871 DOI: 10.1021/ja016915a  1
2002 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  1
2002 Garavelli M, Bernardi F, Cembran A, Olivucci M. Retinal chromophore photoinduced molecular motion and reactivity: Isolated conditions and counterion effects Journal of Computational Methods in Sciences and Engineering. 2: 431-439. DOI: 10.3233/JCM-2002-23-419  1
2002 Garavelli M, Bernardi F, Roob MA, Olivucci M. Computer simulation of photoinduced molecular motion and reactivity International Journal of Photoenergy. 4: 57-68.  1
2001 Garavelli M, Bernardi F, Moliner V, Olivucci M. Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection. Angewandte Chemie (International Ed. in English). 40: 1466-1468. PMID 29712362 DOI: 10.1002/1521-3773(20010417)40:8<1466::AID-ANIE1466>3.0.CO;2-R  0.84
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  1
2001 Blancafort L, Jolibois F, Olivucci M, Robb MA. Potential energy surface crossings and the mechanistic spectrum for intramolecular electron transfer in organic radical cations. Journal of the American Chemical Society. 123: 722-32. PMID 11456586 DOI: 10.1021/ja003359w  1
2001 Garavelli M, Bernardi F, Moliner V, Olivucci M. Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection This work was supported by the Università di Siena (P.A.R. 99/00), the Università di Bologna (MURST ex-60 %), NATO (CRG 950748), and HFSP (RG 0229/2000-M). Angewandte Chemie (International Ed. in English). 40: 1466-1468. PMID 11317304 DOI: 10.1002/1521-3773(20010417)40:8<1466::AID-ANIE1466>3.0.CO;2-R  1
2001 Garavelli M, Bernardi F, Olivucci M, Bearpark MJ, Klein S, Robb MA. Product distribution in the photolysis of s-cis butadiene: A dynamics simulation Journal of Physical Chemistry A. 105: 11496-11504. DOI: 10.1021/jp012058l  1
2001 Sinicropi A, Pogni R, Basosi R, Robb MA, Gramlich G, Nau WM, Olivucci M. Fluorescence quenching by sequential hydrogen, electron, and proton transfer in the proximity of a conical intersection Angewandte Chemie - International Edition. 40: 4185-4189. DOI: 10.1002/1521-3773(20011119)40:22<4185::AID-ANIE4185>3.0.CO;2-Y  1
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.  1
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.  1
2000 Sinicropi A, Pischel U, Basosi R, Nau WM, Olivucci M. Conical Intersections in Charge-Transfer Induced Quenching This work was supported by the Swiss National Science Foundation (Projects 52489.98, 54108.98, and 58000.99), the Fonds der Chemischen Industrie, the Università di Siena (Progetto di Ateneo A.A. 99/00), and NATO (CRG 950748). Angewandte Chemie (International Ed. in English). 39: 4582-4586. PMID 11169677 DOI: 10.1002/1521-3773(20001215)39:24<4582::AID-ANIE4582>3.0.CO;2-4  1
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  1
2000 González-Luque R, Garavelli M, Bernardi F, Merchán M, Robb MA, Olivucci M. Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization. Proceedings of the National Academy of Sciences of the United States of America. 97: 9379-84. PMID 10944211  1
2000 Bernardi F, Olivucci M, Robb MA, Vreven T, Soto J. An ab initio study of the photochemical decomposition of 3,3-dimethyldiazirine Journal of Organic Chemistry. 65: 7847-7857. DOI: 10.1021/jo000856m  1
2000 Sanchez-Galvez A, Hunt P, Robb MA, Olivucci M, Vreven T, Schlegel HB. Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines Journal of the American Chemical Society. 122: 2911-2924. DOI: 10.1021/ja993985x  1
2000 Jolibois F, Bearpark MJ, Klein S, Olivucci M, Robb MA. A three-state nonadiabatic model for intramolecular electronic energy transfer (IEET) in 9-anthryl-1'-naphthylalkanes studied by molecular mechanics/valence bond dynamics Journal of the American Chemical Society. 122: 5801-5810. DOI: 10.1021/ja992717w  1
2000 Garavelli M, Smith BR, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Relaxation paths and dynamics of photoexcited polyene chains: Evidence for creation and annihilation of neutral soliton pairs Journal of the American Chemical Society. 122: 5568-5581. DOI: 10.1021/ja000385l  1
2000 Fernández E, Blancafort L, Olivucci M, Robb MA. Intramolecular electron transfer: Independent (ground state) adiabatic (chemical) and nonadiabatic reaction pathways in bis(hydrazine) radical cations Journal of the American Chemical Society. 122: 7528-7533. DOI: 10.1021/ja000013c  1
2000 Robb MA, Garavelli M, Olivucci M, Bernardi F. A computational strategy for organic photochemistry Reviews in Computational Chemistry. 15: 87-146.  1
2000 Robb MA, Bearpark MJ, Celani P, Bernardi F, Olivucci M. Theoretical modelling as a possible tool in the design of photochromic systems Molecular Crystals and Liquid Crystals Science and Technology Section a: Molecular Crystals and Liquid Crystals. 344: 31-39.  1
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.  1
1999 Blancafort L, Adam W, González D, Olivucci M, Vreven T, Robb MA. Theoretical study of the 1,2 rearrangement of housane radical cations: Key role of a transient cyclopentane, 1,3-diyl intermediate Journal of the American Chemical Society. 121: 10583-10590. DOI: 10.1021/ja991441p  1
1999 Garavelli M, Frabboni B, Fato M, Celani P, Bernardi F, Robb MA, Olivucci M. Photochemistry of highly alkylated dienes: Computational evidence for a concerted formation of bicyclobutane Journal of the American Chemical Society. 121: 1537-1545. DOI: 10.1021/ja982864e  1
1999 Garavelli M, 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  1
1999 Garavelli M, Bernardi F, Robb MA, Olivucci M. The short-chain acroleiniminium and pentadieniminium cations: Towards a model for retinal photoisomerization. A CASSCF/PT2 study Journal of Molecular Structure: Theochem. 463: 59-64. DOI: 10.1016/S0166-1280(98)00393-5  1
1999 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.  1
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.  1
1999 Wilsey S, Bernardi F, Olivucci M, Robb MA, Murphy S, Adam W. The Thermal Decomposition of 1,2-Dioxetane Revisited Journal of Physical Chemistry A. 103: 1669-1677.  1
1999 Bearpark MJ, Celani P, Jolibois F, Olivucci M, Robb MA, Bernardi F. Characterization of the indacene S0/S1 conical intersection: An MMVB and CASSCF study Molecular Physics. 96: 645-652.  1
1999 Lafuente P, Novoa JJ, Bearpark MJ, Celani P, Olivucci M, Robb MA. A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry Theoretical Chemistry Accounts. 102: 309-316.  1
1998 Garavelli M, Bernardi F, Olivucci M, Robb MA. DFT study of the reactions between singlet-oxygen and a carotenoid model Journal of the American Chemical Society. 120: 10210-10222. DOI: 10.1021/ja9805270  1
1998 Venturini A, Bernardi F, Olivucci M, Robb MA, Rossi I. Dimerization of silaethylene: Computational evidence for a novel mechanism for the formation of 1,3-disilacyclobutane via a 1,2 approach Journal of the American Chemical Society. 120: 1912-1913. DOI: 10.1021/ja973472v  1
1998 Yamamoto N, Olivucci M, Celani P, Bernardi F, Robb MA. An MC-SCF/MP2 study of the photochemistry of 2,3-diazabicyclo[2,2.1]hept-2-ene: Production and fate of diazenyl and hydrazonyl biradicals Journal of the American Chemical Society. 120: 2391-2407. DOI: 10.1021/ja971733v  1
1998 Nau WM, Greiner G, Rau H, Olivucci M, Robb MA. Discrimination between hydrogen atom and proton abstraction in the quenching of n, π* singlet-excited states by protic solvents Berichte Der Bunsengesellschaft/Physical Chemistry Chemical Physics. 102: 486-492.  1
1998 Bearpark MJ, Smith BR, Bernardi F, Olivucci M, Robb MA. The Molecular Mechanics Valence Bond Method: Electronic Structure and Semiclassical Dynamics: Applications to Problems in Photochemistry Acs Symposium Series. 712: 148-158.  1
1998 Garavelli M, Bernardi F, Olivucci M, Robb MA. Potential energy surfaces for ultrafast photochemistry: Short chain polyenes and Protonated Schiff Bases Springer Series in Chemical Physics. 63: 612-614.  1
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.  1
1998 Deumal M, Novoa JJ, Bearpark MJ, Celani P, Olivucci M, Robb MA. On the validity of the McConnell-I model of ferromagnetic interactions: The [2.2]paracyclophane example Journal of Physical Chemistry A. 102: 8404-8412.  1
1998 Klein S, Bearpark MJ, Smith BR, Robb MA, Olivucci M, Bernardi F. Mixed state 'on the fly' non-adiabatic dynamics: The role of the conical intersection topology Chemical Physics Letters. 292: 259-266.  1
1998 Deumal M, Bearpark MJ, Smith BR, Olivucci M, Bernardi F, Robb MA. Product Distributions from Molecular Mechanics-Valence Bond Dynamics: Modeling Photochemical [4 + 4] Cycloadditions Journal of Organic Chemistry. 63: 4594-4600.  1
1998 Garavelli M, Bernardi F, Celani P, Robb MA, Olivucci M. Minimum energy paths in the excited and ground states of short protonated Schiff bases and of the analogous polyenes Journal of Photochemistry and Photobiology a: Chemistry. 114: 109-116.  1
1998 Nau WM, Greiner G, Wall J, Rau H, Olivucci M, Robb MA. The mechanism for hydrogen abstraction by n,π excited singlet states: Evidence for thermal activation and deactivation through a conical intersection Angewandte Chemie - International Edition in English. 37: 98-101.  1
1997 Bernardi F, Bottoni A, Canepa C, Olivucci M, Robb MA, Tonachini G. MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF(2) and C(OH)(2) to the Ethene Double Bond. The Journal of Organic Chemistry. 62: 2018-2025. PMID 11671505  1
1997 Celani P, Bernardi F, Olivucci M, Robb MA. Conical intersection mechanism for photochemical ring opening in benzospiropyran compounds Journal of the American Chemical Society. 119: 10815-10820. DOI: 10.1021/ja9717323  1
1997 Garavelli M, Celani P, Bernardi F, Robb MA, Olivucci M. Force fields for 'ultrafast' photochemistry: The S2 (1B(u)) → S1 (2A(g)) → S0 (1A(g)) reaction path for all-trans-hexa-1,3,5-triene Journal of the American Chemical Society. 119: 11487-11494. DOI: 10.1021/ja971280u  0.56
1997 Bearpark MJ, Deumal M, Robb MA, Vreven T, Yamamoto N, Olivucci M, Bernardi F. Modeling photochemical [4 + 4] cycloadditions: Conical intersections located with CASSCF for butadiene + butadiene Journal of the American Chemical Society. 119: 709-718. DOI: 10.1021/ja962576n  1
1997 Garavelli M, Celani P, Bernardi F, Robb MA, Olivucci M. The C5H6NH2 + protonated Shiff base: An ab initio minimal model for retinal photoisomerization Journal of the American Chemical Society. 119: 6891-6901. DOI: 10.1021/ja9610895  0.56
1997 Bernardi F, Bottoni A, Canepa C, Olivucci M, Robb MA, Tonachini G. MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF2 and C(OH)2 to the Ethene Double Bond Journal of Organic Chemistry. 62: 2018-2025.  1
1997 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.  1
1997 Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Benchmarking the molecular mechanics - valence bond method: Photophysics of styrene and indene Journal of Physical Chemistry A. 101: 8395-8401.  1
1997 Bernardi F, Garavelli M, Olivucci M, Robb MA. Trans → cis isomerization in long linear polyenes as β-carotene models: A comparative CAS-PT2 and DFT study Molecular Physics. 92: 359-364.  1
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.  1
1997 Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Vreven T. Cooperating rings in cis-stilbene lead to an S0/S1 conical intersection Journal of Physical Chemistry A. 101: X-3847.  1
1997 Garavelli M, Celani P, Fato M, Bearpark MJ, Smith BR, Olivucci M, Robb MA. Relaxation paths from a conical intersection: The mechanism of product formation in the cyclohexadiene/hexatriene photochemical interconversion Journal of Physical Chemistry A. 101: 2023-2032.  1
1996 Garavelli M, Celani P, Yamamoto N, Bernardi F, Robb MA, Olivucci M. The structure of the nonadiabatic photochemical trans → cis isomerization channel in all-trans octatetraene Journal of the American Chemical Society. 118: 11656-11657. DOI: 10.1021/ja961707h  1
1996 Clifford S, Bearpark MJ, Bernardi F, Olivucci M, Robb MA, Smith BR. Conical intersection pathways in the photocycloaddition of ethene and benzene: A CASSCF study with MMVB dynamics Journal of the American Chemical Society. 118: 7353-7360. DOI: 10.1021/ja961078b  1
1996 Bearpark MJ, Bernardi F, Olivucci M, Robb MA, Smith BR. Can fulvene S1 decay be controlled? A CASSCF study with MMVB dynamics Journal of the American Chemical Society. 118: 5254-5260. DOI: 10.1021/ja9542799  1
1996 Wilsey S, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. The role of degenerate biradicals in the photorearrangement of acylcyclopropenes to furans Journal of the American Chemical Society. 118: 4469-4479. DOI: 10.1021/ja953726h  1
1996 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.  1
1996 Bernardi F, Olivucci M, Robb MA. Potential energy surface crossings in organic photochemistry Chemical Society Reviews. 25: 321-328.  1
1996 Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene International Journal of Quantum Chemistry. 60: 505-512.  1
1996 Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Vreven T. [18]Annulene: A benzene-like S0/S1 conical intersection located with CASSCF + GVB Molecular Physics. 89: 37-46.  1
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.  1
1996 Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Smith BR, Vreven T. The azulene S1 state decays via a conical intersection: A CASSCF study with MMVB dynamics Journal of the American Chemical Society. 118: 169-175.  1
1995 Robb MA, Bernardi F, Olivucci M. Conical intersections as a mechanistic feature of organic photochemistry Pure and Applied Chemistry. 67: 783-789. DOI: 10.1351/pac199567050783  1
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  1
1995 Celani P, Robb MA, Garavelli M, Bernardi F, Olivucci M. Geometry optimisation on a hypersphere. Application to finding reaction paths from a conical intersection Chemical Physics Letters. 243: 1-8. DOI: 10.1016/0009-2614(95)00821-K  1
1995 Smith BR, Bearpark MJ, Robb MA, Bernardi F, Olivucci M. 'Classical wavepacket' dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene Chemical Physics Letters. 242: 27-32. DOI: 10.1016/0009-2614(95)00718-J  1
1995 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.  1
1995 Celani P, Bernardi F, Olivucci M, Robb MA. Excited-state reaction pathways for s-cis buta-1,3-diene The Journal of Chemical Physics. 102: 5733-5742.  1
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.  1
1995 Celani P, Garavelli M, Ottani S, Bernardi F, Robb MA, Olivucci M. Molecular "trigger" for radiationless deactivation of photoexcited conjugated hydrocarbons Journal of the American Chemical Society. 117: 11584-11585.  1
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.  1
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.  1
1994 Bernardi F, Bottoni A, Olivucci M, Venturini A, Robb MA. Ab initio MC-SCF study of thermal and photochemical [2 + 2] cycloadditions Journal of the Chemical Society, Faraday Transactions. 90: 1617-1630. DOI: 10.1039/FT9949001617  1
1994 Bearpark MJ, Robb MA, Bernardi F, Olivucci M. Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons Chemical Physics Letters. 217: 513-519. DOI: 10.1016/0009-2614(93)E1433-H  1
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.  1
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.  1
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.  1
1994 Olivucci M, Bernard 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.  1
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 α,β-enones Journal of the American Chemical Society. 116: 2103-2114.  1
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.  1
1993 Palmer LJ, Ragazos LN, 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.  1
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.  1
1992 Bernardi F, Olivucci M, Ragazos IN, Robb MA. A new mechanistic scenario for the photochemical transformation of ergosterol: An MC-SCF and MM-VB study Journal of the American Chemical Society. 114: 8211-8220. DOI: 10.1021/ja00047a035  1
1992 Ragazos IN, Robb MA, Bernardi F, Olivucci M. Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian Chemical Physics Letters. 197: 217-223. DOI: 10.1016/0009-2614(92)85758-3  1
1992 Bernardi F, Bottoni A, Celani P, Olivucci M, Robb MA, Venturini A. The existence and stability of singlet tetramethylene biradicals: an ab initio MCSCF/MP2 study Chemical Physics Letters. 192: 229-235. DOI: 10.1016/0009-2614(92)85457-L  1
1992 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.  1
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.  1
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.  0.36
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.  1
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.  1
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  1
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  1
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  1
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.  1
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