Nicolas Ferré

Centre National de la Recherche Scientifique — France

Neuroscience · Life Sciences

44h-index9.3kcitations175works1.32yr avg
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Research Topics

Photoreceptor and optogenetics research(70), Spectroscopy and Quantum Chemical Studies(55), Advanced Chemical Physics Studies(37), Photochemistry and Electron Transfer Studies(24), bioluminescence and chemiluminescence research(23)

Publications175 total

Toward the modeling of static electric field effects in rhodopsin photophysics using QM/MM calculations
Theoretical Chemistry Accounts·2025Open Access
Analytic Gradients and Periodic Boundary Conditions for Direct Reaction Field Polarizable QM/MM with Electrostatic Potential Fitting
Journal of Chemical Theory and Computation·2025Open Access
Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators
Journal of Chemical Information and Modeling·2025· 2 cited
Tribute to Massimo Olivucci
The Journal of Physical Chemistry B·2025
Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM with electrostatic potential fitting
2025Open Access
Towards the modeling of static electric field effects in rhodopsin photophysics using QM/MM calculations
2025Open Access
Towards the modeling of static electric field effects in rhodopsin photophysics using QM/MM calculations
2025Open Access
Redox potentials and solvation free energies from an efficient electrostatic embedding QM/MM thermodynamic integration approach
2025· 1 citedOpen Access
Redox potentials and solvation free energies energies from an efficient electrostatic embedding QM/MM thermodynamic integration approach
2025Open Access
Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM
2025Open Access
Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding‐Based/Molecular Mechanics in Periodic Boundary Conditions
Journal of Computational Chemistry·2025· 3 citedOpen Access
Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators
Journal of Chemical Theory and Computation·2024· 2 citedOpen Access
Investigating the Origin of Automatic Rhodopsin Modeling Outliers Using the Microbial <i>Gloeobacter</i> Rhodopsin as Testbed
The Journal of Physical Chemistry B·2024· 3 cited
Investigating the origin of Automatic Rhodopsin Modeling outliers using the microbial Gloeobacter rhodopsin as testbed
2024Open Access
Assessment of free energies from electrostaticembedding density functional tightbinding-based/molecular mechanics in periodicboundary conditions
2024Open Access
Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
arXiv (Cornell University)·2024Open Access
Investigating the origin of Automatic Rhodopsin Modeling outliers using the microbial Gloeobacter rhodopsin as testbed
2024
Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators
Journal of Chemical Theory and Computation·2024· 11 cited
Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators
2024· 1 citedOpen Access
Modeling pH-Dependent Biomolecular Photochemistry
Journal of Chemical Theory and Computation·2024· 2 citedOpen Access
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Frequent Co-authors

Massimo Olivucci(27), Roland Lindh(14), Isabelle Navizet(10), Luis Manuel Frutos(7), Igor Schapiro(7), Miquel Huix‐Rotllant(7), Luca De Vico(6), Ya‐Jun Liu(6), Daniel Roca‐Sanjuán(6), Adalgisa Sinicropi(6), Alessio Valentini(5), Michael Filatov(5), Federico Melaccio(5), Francesco Aquilante(4), Markus Reiher(4), Valera Veryazov(4), Mickaël G. Delcey(4), Ignacio Fdez. Galván(4), Marco Garavelli(4), Tadeusz Andruniów(4)