Nicolas Ferré
Aix-Marseille Université
H-index: 43
Europe-France
Top articles of Nicolas Ferré
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators | Simone Bonfrate Nicolas Ferré Miquel Huix-Rotllant | 2024/2/20 | |
Modeling pH-dependent biomolecular photochemistry | Journal of Chemical Theory and Computation | Elisa Pieri Oliver Weingart Miquel Huix-Rotllant Vincent Ledentu Marco Garavelli | 2024/1/10 |
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 … | The Journal of Physical Chemistry A | Marc Alías-Rodríguez Simone Bonfrate Woojin Park Nicolas Ferré Cheol Ho Choi | 2023/11/29 |
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 | Leonardo Barneschi Danil Kaliakin Miquel Huix-Rotllant Nicolas Ferré Michael Filatov | 2023/11/8 |
Automatic Rhodopsin Modeling with Multiple Protonation Microstates | The Journal of Physical Chemistry A | Gustavo Cárdenas Vincent Ledentu Miquel Huix-Rotllant Massimo Olivucci Nicolas Ferré | 2023/10/25 |
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry | Journal of Chemical Theory and Computation | Giovanni Li Manni Ignacio Fdez. Galván Ali Alavi Flavia Aleotti Francesco Aquilante | 2023/5/22 |
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 | Simone Bonfrate Nicolas Ferré Miquel Huix-Rotllant | 2023/1/14 |
Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state | Chemical Science | Gourab Chatterjee Ajay Jha Alejandro Blanco-Gonzalez Vandana Tiwari Madushanka Manathunga | 2022 |
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 | Miquel Huix-Rotllant Karno Schwinn Vladimir Pomogaev Maryam Farmani Nicolas Ferré | 2022/12/27 |
Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and 1 H-NMR spectroscopies | Physical Chemistry Chemical Physics | Roger-Charles Tissier Baptiste Rigaud Pierre Thureau Miquel Huix-Rotllant Maguy Jaber | 2022 |
Author Correction: Towards the engineering of a photon-only two-stroke rotary molecular motor | Nature communications | Michael Filatov Gulak Marco Paolino Robin Pierron Andrea Cappelli Gianluca Giorgi | 2022/12/7 |
Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method | Journal of Chemical Theory and Computation | Grégoire David Nicolas Ferré Boris Le Guennic | 2022/12/7 |
On the fluorescence enhancement of arch neuronal optogenetic reporters | Nature Communications | Leonardo Barneschi Emanuele Marsili Laura Pedraza-González Daniele Padula Luca De Vico | 2022/10/28 |
Towards the engineering of a photon-only two-stroke rotary molecular motor | nature communications | Michael Filatov Marco Paolino Robin Pierron Andrea Cappelli Gianluca Giorgi | 2022/10/28 |
Sub-picosecond CC bond photo-isomerization: evidence for the role of excited state mixing | Damianos Agathangelou Partha Pratim Roy María del Carmen Marín Nicolas Ferré Massimo Olivucci | 2021 | |
Frontiers in multiscale modeling of photoreceptor proteins | Photochemistry and Photobiology | Maria-Andrea Mroginski Suliman Adam Gil S. Amoyal Avishai Barnoy Ana-Nicoleta Bondar | 2021 |
Choosing the right molecular machine learning potential | Chemical Science | Max Pinheiro Fuchun Ge Nicolas Ferré Pavlo O Dral Mario Barbatti | 2021 |
Infrared spectroscopy from electrostatic embedding QM/MM: Local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome | Physical Chemistry Chemical Physics | Miquel Huix-Rotllant Karno Schwinn Nicolas Ferré | 2021 |
Modern quantum chemistry with [Open] Molcas | The Journal of Chemical Physics | Francesco Aquilante Jochen Autschbach Alberto Baiardi Stefano Battaglia Veniamin A Borin | 2020/6/7 |
UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein | Physical Chemistry Chemical Physics | Karno Schwinn Nicolas Ferré Miquel Huix-Rotllant | 2020 |
Co-Authors
