Massimo Olivucci

发表

A simple approach for improving the hybrid MMVB force field: Application to the photoisomerization of s‐cis butadiene

Michael J. Bearpark, Fabrizio Ruggeri, Marco Garavelli, 2003, J. Comput. Chem..

New General Tools for Constrained Geometry Optimizations.

Roland Lindh, Massimo Olivucci, Luca De Vico, 2005, Journal of chemical theory and computation.

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

Web-ARM: A Web-Based Interface for the Automatic Construction of QM/MM Models of Rhodopsins

Massimo Olivucci, Alessio Valentini, Laura Pedraza-González, 2020, J. Chem. Inf. Model..

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Felipe Zapata, Ignacio Fdez. Galván, Donald G. Truhlar, 2016, J. Comput. Chem..

Topics in Current Chemistry

Hisashi Yamamoto, Pierre Vogel, Massimo Olivucci, 2013 .

THE ROLE OF CONICAL INTERSECTIONS IN PHOTOCHEMISTRY, ELECTRONIC ENERGY TRANSFER AND ELECTRON TRANSFER

Michael J. Bearpark, Marco Garavelli, Fernando Bernardi, 2000 .

A surface hopping algorithm for nonadiabatic minimum energy path calculations

Roland Lindh, Massimo Olivucci, Daniel Roca-Sanjuán, 2015, J. Comput. Chem..

Towards accurate computation in photobiology

Massimo Olivucci, Adalgisa Sinicropi, M. Olivucci, 2005 .

Ground and excited state CASPT2 geometry optimizations of small organic molecules

Massimo Olivucci, Christopher S. Page, M. Olivucci, 2003, J. Comput. Chem..

Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores.

Massimo Olivucci, Luis Manuel Frutos, Xuchun Yang, 2016, Journal of chemical theory and computation.

Minimum energy paths in the excited and ground states of short protonated Schiff bases and of the analogous polyenes

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 1998 .

Potential-energy surfaces for ultrafast photochemistry Static and dynamic aspects

Thom Vreven, Marco Garavelli, Fernando Bernardi, 1998 .

The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects.

Roland Lindh, Massimo Olivucci, Luis Manuel Frutos, 2011, Journal of the American Chemical Society.

I - Computational Photochemistry

Massimo Olivucci, Adalgisa Sinicropi, M. Olivucci, 2005 .

A VB model of transition structure regions of the potential energy surfaces for forbidden and allowed cycloaddition reactions

Fernando Bernardi, Massimo Olivucci, Michael A. Robb, 1989 .

Product Distribution in the Photolysis of s-cis Butadiene: A Dynamics Simulation

Michael J. Bearpark, Marco Garavelli, Fernando Bernardi, 2001 .

Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center.

Massimo Olivucci, Luis Manuel Frutos, Igor Schapiro, 2015, The journal of physical chemistry letters.

Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore

Massimo Olivucci, M. Olivucci, P. B. Coto, 2008 .

Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model

Thom Vreven, Marco Garavelli, Fernando Bernardi, 1997 .

The Molecular Mechanism of Thermal Noise in Rod Photoreceptors

Massimo Olivucci, Igor Schapiro, Nicolas Ferré, 2012, Science.

Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.

Riccardo Basosi, Massimo Olivucci, Adalgisa Sinicropi, 2005, Journal of the American Chemical Society.

Structure, spectroscopy, and spectral tuning of the gas-phase retinal chromophore: the beta-ionone "handle" and alkyl group effect.

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 2005, The journal of physical chemistry. A.

Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level

Massimo Olivucci, Nicolas Ferré, Tadeusz Andruniów, 2004, Proceedings of the National Academy of Sciences of the United States of America.

Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores.

Massimo Olivucci, Igor Schapiro, M. Olivucci, 2017, Chemical Reviews.

Probing the rhodopsin cavity with reduced retinal models at the CASPT2//CASSCF/AMBER level of theory.

Massimo Olivucci, Nicolas Ferré, N. Ferré, 2003, Journal of the American Chemical Society.

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection.

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 2001, Angewandte Chemie.

The Structure of the Nonadiabatic PhotochemicalTrans→CisIsomerization Channel in All-Trans Octatetraene

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 1996 .

Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons

Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, 1994 .

Photoisomerization and relaxation dynamics of a structurally modified biomimetic photoswitch.

Massimo Olivucci, F Fleming Crim, M. Olivucci, 2012, The journal of physical chemistry. A.

Toward an understanding of the retinal chromophore in rhodopsin mimics.

Massimo Olivucci, Igor Schapiro, Babak Borhan, 2013, The journal of physical chemistry. B.

Benchmarking the Molecular Mechanics-Valence Bond Method: Photophysics of Styrene and Indene

Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, 1997 .

Probing the Photochemical Funnel of a Retinal Chromophore Model via Zero-Point Energy Sampling Semiclassical Dynamics.

Massimo Olivucci, Michael A. Robb, Oliver Weingart, 2004 .

Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin.

Massimo Olivucci, Luis Manuel Frutos, Nicolas Ferré, 2008, Journal of the American Chemical Society.

Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches.

Massimo Olivucci, Stefan Haacke, Igor Schapiro, 2012, Chemistry.

Excited‐state reaction pathways for s‐cis buta‐1,3‐diene

Fernando Bernardi, Massimo Olivucci, Michael A. Robb, 1995 .

Product Distributions from Molecular Mechanics−Valence Bond Dynamics: Modeling Photochemical [4 + 4] Cycloadditions

Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, 1998 .

Engineering the vibrational coherence of vision into a synthetic molecular device

Massimo Olivucci, Stefan Haacke, Moussa Gueye, 2018, Nature Communications.

Characterization of the indacene S0/S1 conical intersection: an MMVB and CASSCF study

Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, 1999 .

Parametrization of a Heitler–London valence bond Hamiltonian from complete‐active‐space self‐consistent‐field computations: An application to chemical reactivity

Fernando Bernardi, Massimo Olivucci, Michael A. Robb, 1988 .

Initial excited-state dynamics of an N-alkylated indanylidene-pyrroline (NAIP) rhodopsin analog.

Massimo Olivucci, Igor Schapiro, Tadeusz Andruniów, 2014, The journal of physical chemistry. B.

‘Classical wavepacket’ dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene

Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, 1995 .

Counterion controlled photoisomerization of retinal chromophore models: a computational investigation.

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 2004, Journal of the American Chemical Society.

Aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of bacteriorhodopsin proton pumping

Marco Garavelli, Massimo Olivucci, Alessandro Cembran, 2010, Proceedings of the National Academy of Sciences.

Ultrafast Radiationless Deactivation of Organic Dyes: Evidence for a Two-State Two-Mode Pathway in Polymethine Cyanines

Thom Vreven, Massimo Olivucci, Michael A. Robb, 2000 .

Relationship between photoisomerization path and intersection space in a retinal chromophore model.

Massimo Olivucci, Michael A Robb, M. Olivucci, 2003, Journal of the American Chemical Society.

Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian

Fernando Bernardi, Massimo Olivucci, Michael A. Robb, 1992 .

Photoisomerization Path for a Realistic Retinal Chromophore Model: The Nonatetraeniminium Cation

Thom Vreven, Marco Garavelli, Fernando Bernardi, 1998 .

Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins.

Marco Garavelli, Massimo Olivucci, Adalgisa Sinicropi, 2004, Faraday discussions.

Designing conical intersections for light-driven single molecule rotary motors: from precessional to axial motion.

Massimo Olivucci, Michael Filatov, M. Olivucci, 2014, The Journal of organic chemistry.

Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene

Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, 1996 .

The C 5 H 6 NH 2 + Protonated Shiff Base: An ab Initio Minimal Model for Retinal Photoisomerization

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 1997 .

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.

Andreas Dreuw, Massimo Olivucci, Igor Schapiro, 2015, Journal of chemical theory and computation.

Cooperating Rings in cis-Stilbene Lead to an S0/S1 Conical Intersection

Thom Vreven, Michael J. Bearpark, Fernando Bernardi, 1997 .

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

Roland Lindh, Celestino Angeli, Massimo Olivucci, 2012, Journal of chemical theory and computation.

Toward Automatic Rhodopsin Modeling as a Tool for High-Throughput Computational Photobiology.

Hideki Kandori, Yoshitaka Kato, Massimo Olivucci, 2016, Journal of chemical theory and computation.

Ultrafast Decay of Electronically Excited Singlet Cytosine via a π,π* to nO,π* State Switch

Lluís Blancafort, Massimo Olivucci, Michael A. Robb, 2002 .

Simulation of MC-SCF results on covalent organic multi-bond reactions: molecular mechanics with valence bond (MM-VB)

Fernando Bernardi, Massimo Olivucci, Michael A. Robb, 1992 .

Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities.

Pär Söderhjelm, Massimo Olivucci, Ulf Ryde, 2009, Journal of chemical theory and computation.

Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry.

Donald G Truhlar, Massimo Olivucci, D. Truhlar, 2013, The journal of physical chemistry letters.

Conical Intersection Pathways in the Photocycloaddition of Ethene and Benzene: A CASSCF Study with MMVB Dynamics

Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, 1996 .

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

Marco Garavelli, Massimo Olivucci, Fabrizia Negri, 1999 .

Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein.

Gerrit Groenhof, Berk Hess, Massimo Olivucci, 2004, Journal of the American Chemical Society.

Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories.

Massimo Olivucci, Igor Schapiro, M. Olivucci, 2013, The journal of physical chemistry. A.

CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore

Massimo Olivucci, Simona Fantacci, M. Olivucci, 2004 .

Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons.

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 2002, Journal of the American Chemical Society.

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.

Roland Lindh, Celestino Angeli, Anna I Krylov, 2014, Journal of chemical theory and computation.

Origin, nature, and fate of the fluorescent state of the green fluorescent protein chromophore at the CASPT2//CASSCF resolution.

Massimo Olivucci, Fabrizia Negri, M. Olivucci, 2004, Journal of the American Chemical Society.

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods.

Anna I Krylov, Massimo Olivucci, A. Krylov, 2013, Journal of chemical theory and computation.

The Azulene S1 State Decays via a Conical Intersection: A CASSCF Study with MMVB Dynamics

Thom Vreven, Michael J. Bearpark, Fernando Bernardi, 1996 .

Excited-State Potential Surface Crossings in Acrolein - A Model for Understanding the Photochemistry and Photophysics of Alpha,Beta-Enones

Fernando Bernardi, Massimo Olivucci, Michael A. Robb, 1994 .

Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model.

Massimo Olivucci, Luis Manuel Frutos, Marco Marazzi, 2017, Angewandte Chemie.

Force Fields for “Ultrafast” Photochemistry: The S2 (1Bu) → S1 (2Ag) → S0 (1Ag) Reaction Path for all-trans-Hexa-1,3,5-triene

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 1997 .