Using trajectories to probe the molecular mechanism of ultrafast biological photoisomerization and internal conversion
Igor Schapiro
,
Mikhail Nikolaevich Ryazantsev
,
Luis Manuel Frutos
,
Nicolas Ferré
,
Roland Lindh
,
et al.
Abstracts of Papers of the American Chemical Society , 2011, 242
Article dans une revue
hal-01415203v1
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The Molecular Mechanism of Thermal Noise in Rod Photoreceptors
Samer Gozem
,
Igor Schapiro
,
Nicolas Ferré
,
Massimo Olivucci
Article dans une revue
hal-01415190v1
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Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory
Emmanuel Giner
,
Lorenzo Tenti
,
Celestino Angeli
,
Nicolas Ferré
Article dans une revue
hal-01774487v1
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Systematic Theoretical Investigation on the Light Emitter of Firefly
S.-F. Chen
,
Y.-J. Liu
,
Isabelle Navizet
,
N. Ferre
,
W.-H. Fang
,
et al.
Article dans une revue
hal-00692848v1
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WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!
Daniel Roca-Sanjuán
,
Mickaël G. Delcey
,
Isabelle Navizet
,
Nicolas Ferré
,
Ya-Jun Liu
,
et al.
Luminescence , 2012, 27 (2), pp.155--156
Article dans une revue
hal-01415187v1
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Hybride QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter
S.-F. Chen
,
Isabelle Navizet
,
R. Lindh
,
Y.-J. Liu
,
N. Ferré
Article dans une revue
hal-01067667v1
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Manifestation of a conical intersection in a thermal biomolecular process: The case of rod visual pigments
Massimo Olivucci
,
Samer Gozem
,
Igor Schapiro
,
Nicolas Ferré
Abstracts of Papers of the American Chemical Society , 2012, 244
Article dans une revue
hal-01415185v1
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Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open
Miquel Huix-Rotllant
,
Elise Dumont
,
Nicolas Ferré
,
Antonio Monari
Article dans une revue
istex
hal-01234430v1
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Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores
Madushanka Manathunga
,
Xuchun Yang
,
Hoi Ling Luk
,
Samer Gozem
,
Luis Manuel Frutos
,
et al.
Article dans une revue
hal-01409056v1
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Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians
Jean-Paul Malrieu
,
Nicolas Ferré
,
Nathalie Guihéry
Applications of Topological Methods in Molecular Chemistry , 22, pp.361-395, 2016, Challenges and Advances in Computational Chemistry and Physics, 978-3-319-29020-1.
⟨10.1007/978-3-319-29022-5_14⟩
Chapitre d'ouvrage
hal-01409123v1
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Manifestation of a conical intersection in a thermal biomolecular process
Samer Gozem
,
Igor Schapiro
,
Nicolas Ferré
,
Massimo Olivucci
Abstracts of Papers of the American Chemical Society , 2011, 242
Article dans une revue
hal-01415207v1
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Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory
Miquel Huix-Rotllant
,
Nicolas Ferré
Article dans une revue
hal-01415165v1
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Molecular mechanism of the dark noise in rod photoreceptors
Samer Gozem
,
Igor Schapiro
,
Nicolas Ferré
,
Massimo Olivucci
Abstracts of Papers of the American Chemical Society , 2011, 242
Article dans une revue
hal-01415201v1
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Effcient analytic second derivative of electrostatic embedding QM/MM energy: normal mode analysis of plant cryptochrome
Karno Schwinn
,
Nicolas Ferré
,
Miquel Huix-Rotllant
Article dans une revue
hal-02395105v1
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CASSCF/Amber parameterization of the Lys296-Retinal-Glu113 rhodopsin chromophore-counterion system.
N. Ferré
,
Cembran A. Garavelli M.
,
M. Olivucci
Theoretical Chemistry Accounts: Theory, Computation, and Modeling , 2004, 112, pp.335
Article dans une revue
hal-00092068v1
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An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators
Simone Bonfrate
,
Nicolas Ferré
,
Miquel Huix-Rotllant
Article dans une revue
hal-04047850v1
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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni
,
Ignacio Fdez. Galván
,
Ali Alavi
,
Flavia Aleotti
,
Francesco Aquilante
,
et al.
Article dans une revue
hal-04273607v1
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Color-tuning mechanism of firefly investigated by multi-configurational perturbation method.
Isabelle Navizet
,
Y.-J. Liu
,
N. Ferré
,
H.-Y. Xiao
,
W.-H. Fang
,
et al.
Article dans une revue
hal-00749370v1
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Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods
Leonardo Barneschi
,
Danil Kaliakin
,
Miquel Huix-Rotllant
,
Nicolas Ferré
,
Massimo Olivucci
Article dans une revue
hal-04291568v1
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pH-dependent absorption spectrum of oxyluciferin analogues in the active site of firefly luciferase
Nuno Manuel de Almeida Barbosa
,
Pauline Gosset
,
Eléonore Réal
,
Vincent Ledentu
,
Pascal Didier
,
et al.
Article dans une revue
hal-02954392v1
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Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations
Nicolas Ferré
,
Nathalie Guihéry
,
Jean-Paul Malrieu
Article dans une revue
hal-01170712v1
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UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein
Karno Schwinn
,
Nicolas Ferré
,
Miquel Huix-Rotllant
Article dans une revue
hal-02722600v1
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What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?
Grégoire David
,
Nathalie Guihéry
,
Nicolas Ferré
Article dans une revue
hal-01684116v1
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Modelling of firefly light emission system.
Isabelle Navizet
,
Y.-J. Liu
,
S.-F. Chen
,
H.-Y. Xiao
,
N. Ferré
,
et al.
Workshop Modelling of biologically-inspired photoacitve systems , Mar 2011, Marseille, France. pp.1
Communication dans un congrès
hal-00778006v1
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Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations
Esther Coulaud
,
Jean-Paul Malrieu
,
Nathalie Guihéry
,
Nicolas Ferré
Article dans une revue
hal-00864924v1
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Molecular mechanism of thermal noise in rod photoreceptors: When the ultraslow competes with the ultrafast
Samer Gozem
,
Igor Schapiro
,
Nicolas Ferré
,
Massimo Olivucci
Abstracts of Papers of the American Chemical Society , 2014, 247
Article dans une revue
hal-01415163v1
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Quantum chemical modeling of rhodopsin mutants displaying switchable colors
Federico Melaccio
,
Nicolas Ferré
,
Massimo Olivucci
Article dans une revue
hal-01415189v1
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Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model
Miquel Huix-Rotllant
,
Michael Filatov
,
Samer Gozem
,
Igor Schapiro
,
Massimo Olivucci
,
et al.
Article dans une revue
hal-01415177v1
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An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes
Miquel Huix-Rotllant
,
Nicolas Ferré
Article dans une revue
hal-01409046v1
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Population of triplet states in acetophenone: A quantum dynamics perspective
Miquel Huix-Rotllant
,
Irene Burghardt
,
Nicolas Ferré
Article dans une revue
hal-01409023v1
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