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Nicolas Ferré
Nicolas Ferré
Aix-Marseille Université
Verifierad e-postadress på univ-amu.fr - Startsida
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MOLCAS 7: the next generation
F Aquilante, L De Vico, N Ferré, G Ghigo, P Malmqvist, P Neogrády, ...
Journal of computational chemistry 31 (1), 224-247, 2010
17542010
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
15372016
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of chemical physics 152 (21), 2020
4162020
Chemi-and bioluminescence of cyclic peroxides
M Vacher, I Fdez. Galván, BW Ding, S Schramm, R Berraud-Pache, ...
Chemical reviews 118 (15), 6927-6974, 2018
3372018
Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry
LM Frutos, T Andruniów, F Santoro, N Ferré, M Olivucci
Proceedings of the National Academy of Sciences 104 (19), 7764-7769, 2007
3292007
Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level
T Andruniów, N Ferré, M Olivucci
Proceedings of the National Academy of Sciences 101 (52), 17908-17913, 2004
2812004
Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection
S Gozem, F Melaccio, A Valentini, M Filatov, M Huix-Rotllant, N Ferre, ...
Journal of chemical theory and computation 10 (8), 3074-3084, 2014
2112014
The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects
I Schapiro, MN Ryazantsev, LM Frutos, N Ferré, R Lindh, M Olivucci
Journal of the American Chemical Society 133 (10), 3354-3364, 2011
1982011
Probing the rhodopsin cavity with reduced retinal models at the CASPT2//CASSCF/AMBER level of theory
N Ferré, M Olivucci
Journal of the American Chemical Society 125 (23), 6868-6869, 2003
1942003
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 127 (33), 11534-11535, 2005
1802005
Assignment of the EPR spectrum of 5, 5-dimethyl-1-pyrroline N-oxide (DMPO) superoxide spin adduct
JL Clément, N Ferré, D Siri, H Karoui, A Rockenbauer, P Tordo
The Journal of organic chemistry 70 (4), 1198-1203, 2005
1762005
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method
N Ferré, X Assfeld, JL Rivail
Journal of computational chemistry 23 (6), 610-624, 2002
1652002
The chemistry of bioluminescence: an analysis of chemical functionalities
I Navizet, YJ Liu, N Ferré, D Roca‐Sanjuán, R Lindh
ChemPhysChem 12 (17), 3064-3076, 2011
1542011
Choosing the right molecular machine learning potential
M Pinheiro, F Ge, N Ferré, PO Dral, M Barbatti
Chemical Science 12 (43), 14396-14413, 2021
1532021
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 19 (20), 6933-6991, 2023
1482023
The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution
PB Coto, A Strambi, N Ferré, M Olivucci
Proceedings of the National Academy of Sciences 103 (46), 17154-17159, 2006
1462006
Color-tuning mechanism of firefly investigated by multi-configurational perturbation method
I Navizet, YJ Liu, N Ferré, HY Xiao, WH Fang, R Lindh
Journal of the American Chemical Society 132 (2), 706-712, 2010
1342010
The molecular mechanism of thermal noise in rod photoreceptors
S Gozem, I Schapiro, N Ferré, M Olivucci
Science 337 (6099), 1225-1228, 2012
1262012
Density-functional methods for excited states
N Ferré, M Filatov, M Huix-Rotllant, C Adamo
Springer, 2016
1202016
Approximate electrostatic interaction operator for QM/MM calculations
N Ferré, JG Ángyán
Chemical physics letters 356 (3-4), 331-339, 2002
1202002
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Artiklar 1–20