Nicolas Ferré (N Ferré)

Loop profile ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 31

Top Venues

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. A

Chemical science

Aix-Marseille Univ

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Aix-Marseille Univ Jan 01 2012

France

Professor

Université de Provence - Dec 31 2011

France

MCF & Prof

Università degli Studi di Siena

Italy

Marie-Curie postdoc :: Dipartimento di Chimica

Publications

Elisa Pieri, Oliver Weingart, Miquel Huix-Rotllant, Vincent Ledentu, Marco Garavelli, Nicolas Ferré
Modeling pH-Dependent Biomolecular Photochemistry. Journal of chemical theory and computation 20 (2) (2024)
Elisa Pieri, Oliver Weingart, Miquel Huix-Rotllant, Vincent Ledentu, Marco Garavelli, Nicolas Ferré
Modeling pH-Dependent Biomolecular Photochemistry. Journal of chemical theory and computation (2024)
Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
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)
Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
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 20 (10) (2024)
Elisa Pieri, Oliver Weingart, Miquel Huix-Rotllant, Vincent Ledentu, Marco Garavelli, Nicolas Ferré
Modeling pH-Dependent Biomolecular Photochemistry. Journal of chemical theory and computation 20 (2) (2024)
Marc Alías-Rodríguez, Simone Bonfrate, Woojin Park, Nicolas Ferré, Cheol-Ho Choi, Miquel Huix-Rotllant
Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory. The journal of physical chemistry. A (2023)
Leonardo Barneschi, Danil Kaliakin, Miquel Huix-Rotllant, Nicolas Ferré, Michael Filatov Gulak, Massimo Olivucci
Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods. Journal of chemical theory and computation (2023)
Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators. The Journal of chemical physics 158 (2) (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators. The Journal of chemical physics 158 (2) (2023)
Gustavo Cárdenas, Vincent Ledentu, Miquel Huix-Rotllant, Massimo Olivucci, Nicolas Ferré
Automatic Rhodopsin Modeling with Multiple Protonation Microstates. The journal of physical chemistry. A (2023)
Miquel Huix-Rotllant, Karno Schwinn, Vladimir A Pomogaev, Maryam Farmani, Nicolas Ferré, Seunghoon Lee, Cheol-Ho Choi
Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT. Journal of chemical theory and computation 19 (1) (2022)
Gourab Chatterjee, Ajay Jha, Alejandro Blanco-González, Vandana Tiwari, Madushanka Manathunga, Hong-Guang Duan, Friedjof Tellkamp, Valentyn I Prokhorenko, Nicolas Ferré, Jyotishman Dasgupta, Massimo Olivucci, R J Dwyane Miller
Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state. Chemical science 13 (32) (2022)
Miquel Huix-Rotllant, Karno Schwinn, Vladimir A Pomogaev, Maryam Farmani, Nicolas Ferré, Seunghoon Lee, Cheol-Ho Choi
Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT. Journal of chemical theory and computation (2022)
Miquel Huix-Rotllant, Karno Schwinn, Vladimir A Pomogaev, Maryam Farmani, Nicolas Ferré, Seunghoon Lee, Cheol-Ho Choi
Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT. Journal of chemical theory and computation 19 (1) (2022)
Roger-Charles Tissier, Baptiste Rigaud, Pierre Thureau, Miquel Huix-Rotllant, Maguy Jaber, Nicolas Ferré
Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and 1 H-NMR spectroscopies. Physical chemistry chemical physics : PCCP 24 (32) (2022)
Max Pinheiro Júnior, Fuchun Ge, Nicolas Ferré, Pavlo O Dral, Mario Barbatti
Choosing the right molecular machine learning potential. Chemical science 12 (43) (2021)
Maria-Andrea Mroginski, Suliman Adam, Gil S Amoyal, Avishai Barnoy, Ana-Nicoleta Bondar, Veniamin A Borin, Jonathan Richard Church, Tatiana Domratcheva, Bernd Ensing, Francesca Fanelli, Nicolas Ferré, Ofer Filiba, Laura Pedraza-González, Ronald González, Cristina E González-Espinoza, Rajiv Kumar Kar, Lukas Kemmler, Seung Soo Kim, Jacob Kongsted, Anna I Krylov, Yigal Lahav, Michalis Lazaratos, Qays NasserEddin, Isabelle Navizet, Alexander V Nemukhin, Massimo Olivucci, Jógvan Magnus Haugaard Olsen, Alberto Pérez de Alba Ortíz, Elisa Pieri, Aditya G Rao, Young Min Rhee, Niccolò Ricardi, Saumik Sen, Ilia A Solov'yov, Luca De Vico, Tomasz Adam Wesołowski, Christian Wiebeler, Xuchun Yang, Igor Schapiro
Frontiers in Multiscale Modeling of Photoreceptor Proteins. Photochemistry and photobiology 97 (2) (2021)
Miquel Huix-Rotllant, Karno Schwinn, Nicolas Ferré
Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome. Physical chemistry chemical physics : PCCP 23 (2) (2021)
Nuno Manuel de Almeida Barbosa, Pauline Gosset, Eléonore Réal, Vincent Ledentu, Pascal Didier, Nicolas Ferré
pH-Dependent absorption spectrum of oxyluciferin analogues in the active site of firefly luciferase. Physical chemistry chemical physics : PCCP 22 (38) (2020)
Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant
UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein. Physical chemistry chemical physics : PCCP 22 (22) (2020)
Pierre Rousselot-Pailley, S Sobanska, Nicolas Ferré, Stephane Coussan
UV Photochemistry of Acetylacetaldehyde Trapped in Cryogenic Matrices. The journal of physical chemistry. A 124 (24) (2020)
Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant
Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome. Journal of chemical theory and computation 16 (6) (2020)
Miquel Huix-Rotllant, Nicolas Ferré
Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size. Journal of chemical theory and computation 17 (1) (2020)
Elisa Pieri, Vincent Ledentu, Michael Sahlin, François Dehez, Massimo Olivucci, Nicolas Ferré
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 15 (8) (2019)
Cristina Garcı A-Iriepa, Pauline Gosset, Romain Berraud-Pache, Madjid Zemmouche, Grégory Taupier, Kokou Dodzi Dorkenoo, Pascal Didier, Jérémie Léonard, Nicolas Ferré, Isabelle Navizet
Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water. Journal of chemical theory and computation 14 (4) (2018)
Grégoire David, Frank Wennmohs, Frank Neese, Nicolas Ferré
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic chemistry 57 (20) (2018)
Morgane Vacher, Ignacio Fdez Galván, Bo-Wen Ding, Stefan Schramm, Romain Berraud-Pache, Panče Naumov, Nicolas Ferré, Ya-Jun Liu, Isabelle Navizet, Daniel Roca-Sanjuán, Wilhelm J Baader, Roland Lindh
Chemi- and Bioluminescence of Cyclic Peroxides. Chemical reviews 118 (15) (2018)
Emmanuel Giner, Lorenzo Tenti, Celestino Angeli, Nicolas Ferré
Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory. Journal of chemical theory and computation 13 (2) (2017)
Yoelvis Orozco-Gonzalez, Madushanka Manathunga, María Del Carmen Marín, Damianos Agathangelou, Kwang-Hwan Jung, Federico Melaccio, Nicolas Ferré, Stefan Haacke, Kaline Coutinho, Sylvio Canuto, Massimo Olivucci
An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. Journal of chemical theory and computation 13 (12) (2017)
Grégoire David, Nathalie Guihéry, Nicolas Ferré
What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds? Journal of chemical theory and computation 13 (12) (2017)

Nicolas Ferré.css-eqlu8i{font-size:small;padding-left:4px;} (N Ferré)

Publication Activity (10 Years)

Top Topics

Top Venues

Nicolas Ferré (N Ferré)