| 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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