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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
Journal articles hal-01415185v1

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
Journal articles hal-01415187v1

The Molecular Mechanism of Thermal Noise in Rod Photoreceptors

Samer Gozem , Igor Schapiro , Nicolas Ferré , Massimo Olivucci
Science, 2012, 337 (6099), pp.1225--1228. ⟨10.1126/science.1220461⟩
Journal articles hal-01415190v1

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
Journal articles hal-01415203v1

Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open

Miquel Huix-Rotllant , Elise Dumont , Nicolas Ferré , Antonio Monari
Journal of Photochemistry and Photobiology, 2015, 91 (2), pp.323-330. ⟨10.1111/php.12395⟩
Journal articles istex hal-01234430v1

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
Journal of Physical Chemistry B, 2014, 118 (11), pp.2896-2903. ⟨10.1021/jp412198w⟩
Journal articles hal-01067667v1

Systematic Theoretical Investigation on the Light Emitter of Firefly

S.-F. Chen , Y.-J. Liu , Isabelle Navizet , N. Ferre , W.-H. Fang , et al.
Journal of Chemical Theory and Computation, 2011, 7 (3), pp.798--803. ⟨10.1021/ct200045q⟩
Journal articles hal-00692848v1

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
Journal articles hal-00092068v1

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⟩
Book sections hal-01409123v1

Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

Miquel Huix-Rotllant , Nicolas Ferré
Journal of Chemical Physics, 2014, 140 (13), pp.134305. ⟨10.1063/1.4869802⟩
Journal articles hal-01415165v1

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
Journal articles hal-01415201v1

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
Journal articles hal-01415207v1
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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.
Physical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP02514C⟩
Journal articles hal-02954392v1
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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
Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3816-3824. ⟨10.1021/acs.jctc.9b01145⟩
Journal articles hal-02395105v1

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.
Journal of the American Chemical Society, 2010, 132 (2), pp.706-12. ⟨10.1021/ja908051h⟩
Journal articles hal-00749370v1
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Développements de la méthode LSCF "ab initio" et d'un champ de forces hydride QM/MM/Madelung pour l'étude de la réactivité dans les zéolithes

Nicolas Ferré
Autre. Université Henri Poincaré - Nancy 1, 2001. Français. ⟨NNT : 2001NAN10170⟩
Theses tel-01748064v1

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

Adalgisa Sinicropi , Elena Martin , Mikhail Ryazantsev , Jan Helbing , Julien Briand , et al.
Proceedings of the National Academy of Sciences of the United States of America, 2008, 105 (46), ⟨10.1073/pnas.0802376105⟩
Journal articles hal-02463447v1

pH-Dependent absorption spectrum of a protein: a minimal electrostatic model of Anabaena sensory rhodopsin

Michael Stenrup , Elisa Pieri , Vincent Ledentu , Nicolas Ferre
Physical Chemistry Chemical Physics, 2017, 19 (21), pp.14073--14084. ⟨10.1039/c7cp00991g⟩
Journal articles hal-01774207v1

Retinal in rhodopsin can thermally isomerize via two competing transition states

Samer Gozem , Igor Schapiro , Nicolas Ferré , Massimo Olivucci
Abstracts of Papers of the American Chemical Society, 2011, 242
Journal articles hal-01415200v1

Unique QM/MM Potential Energy Surface Exploration Using Microiterations

Federico Melaccio , Massimo Olivucci , Roland Lindh , Nicolas Ferré
International Journal of Quantum Chemistry, 2011, 111 (13), pp.3339--3346. ⟨10.1002/qua.23067⟩
Journal articles istex hal-01415208v1
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Sub-picosecond C = C bond photo-isomerization: evidence for the role of excited state mixing

Damianos Agathangelou , Partha Pratim Roy , María del Carmen Marín , Nicolas Ferré , Massimo Olivucci , et al.
Comptes Rendus. Physique, 2021, Physics of ultra-fast phenomena, pp.1-28. ⟨10.5802/crphys.41⟩
Journal articles hal-03188492v1

Structure and Spectromagnetic Properties of the Superoxide Radical Adduct of DMPO in Water: Elucidation by Theoretical Investigations

Celine Houriez , Nicolas Ferré , Didier Siri , Paul Tordo , Michel Masella
Journal of Physical Chemistry B, 2010, 114 (36), pp.11793--11803. ⟨10.1021/jp1033307⟩
Journal articles hal-01460221v1

Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

Madushanka Manathunga , Xuchun Yang , Hoi Ling Luk , Samer Gozem , Luis Manuel Frutos , et al.
Journal of Chemical Theory and Computation, 2016, 12 (2), pp.839 - 850. ⟨10.1021/acs.jctc.5b00945⟩
Journal articles hal-01409056v1

Towards an accurate treatment of σ∗←σ transitions: Moving onto

Élise Dumont , Nicolas Ferré , Antonio Monari
Chemical Physics Letters, 2013, 580, pp.14-20. ⟨10.1016/j.cplett.2013.06.044⟩
Journal articles hal-01115343v1
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CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin pH-Dependent Electronic Absorption Spectrum

Elisa Pieri , Vincent Ledentu , Michael Sahlin , François Dehez , Massimo Olivucci , et al.
Journal of Chemical Theory and Computation, 2019, 15 (8), pp.4535-4546. ⟨10.1021/acs.jctc.9b00221⟩
Journal articles hal-02171700v1

Properties of the emitting state of the Green Fluorescent Protein resolved at the CASPT2//CASSCF/CHARMM level.

A. Sinicropi , T. Andruniow , N. Ferré , R. Basosi , M. Olivucci
Journal of the American Chemical Society, 2005, 127, pp.11534-11535
Journal articles hal-00017168v1
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Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyad

Elisa Pieri , Vincent Ledentu , Miquel Huix-Rotllant , Nicolas Ferré
Physical Chemistry Chemical Physics, 2018, 20 (36), pp.23252-23261. ⟨10.1039/cXCP00000x/⟩
Journal articles hal-02053144v1
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Effect of point mutations on the ultrafast photo-isomerization of Anabaena sensory rhodopsin

D. Agathangelou , Y. Orozco-Gonzalez , M. del Carmen Marín , Pascal Roy , J. Brazard , et al.
Faraday Discussions, 2018, 207, pp.55-75. ⟨10.1039/x0xx00000x⟩
Journal articles hal-02053159v1

Anabaena Sensory Rhodopsin: Effect of point mutations on PSBR photo-isomerization speed

Damianos Agathangelou , Yoelvis Orozco-Gonzalez , Marí del Carmen Marin Pérez , Johanna Brazard , Hideki Kandori , et al.
EPJ Web of Conferences, 2019, 205, pp.10004. ⟨10.1051/epjconf/201920510004⟩
Journal articles hal-02394783v1
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Francesco Aquilante , Jochen Autschbach , Rebecca K. Carlson , Liviu Chibotaru , Mickaël G. Delcey , et al.
Journal of Computational Chemistry, 2016, 37 (5), pp.506 - 541. ⟨10.1002/jcc.24221⟩
Journal articles hal-01409053v1