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Thibaut Very
Thibaut Very
Postdoc CEA Saclay
Verified email at cea.fr
Title
Cited by
Cited by
Year
Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru (dppz)(bpy) 2] 2+
T Very, S Despax, P Hebraud, A Monari, X Assfeld
Physical Chemistry Chemical Physics 14 (36), 12496-12504, 2012
632012
A QM/MM study on the spinach plastocyanin: redox properties and absorption spectra
A Monari, T Very, JL Rivail, X Assfeld
Computational and Theoretical Chemistry 990, 119-125, 2012
612012
Photophysical properties of ruthenium (II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory
T Véry, D Ambrosek, M Otsuka, C Gourlaouen, X Assfeld, A Monari, ...
Chemistry–A European Journal 20 (40), 12901-12909, 2014
552014
Improved treatment of surrounding effects: UV/vis absorption properties of a solvated Ru (II) complex
A Chantzis, T Very, A Monari, X Assfeld
Journal of Chemical Theory and Computation 8 (5), 1536-1541, 2012
512012
Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes
A Chantzis, T Very, C Daniel, A Monari, X Assfeld
Chemical Physics Letters 578, 133-137, 2013
502013
Tinker-HP: Accelerating molecular dynamics simulations of large complex systems with advanced point dipole polarizable force fields using GPUs and multi-GPU systems
O Adjoua, L Lagardère, LH Jolly, A Durocher, T Very, I Dupays, Z Wang, ...
Journal of chemical theory and computation 17 (4), 2034-2053, 2021
492021
A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects
T Etienne, T Very, EA Perpete, A Monari, X Assfeld
The Journal of Physical Chemistry B 117 (17), 4973-4980, 2013
462013
Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations
S Habka, T Very, J Donon, V Vaquero-Vara, B Tardivel, ...
Physical Chemistry Chemical Physics 21 (24), 12798-12805, 2019
202019
UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]+
A Chantzis, T Very, S Despax, JT Issenhuth, A Boeglin, P Hébraud, ...
Journal of molecular modeling 20, 1-10, 2014
192014
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
A Monari, T Very, JL Rivail, X Assfeld
Marco Antonio Chaer Nascimento: A Festschrift from Theoretical Chemistry …, 2014
172014
Chauvot de Beauchêne, I.; Mias-Lucquin, D.; Devignes, M.-D.; et al. Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis
A Gheeraert, L Vuillon, L Chaloin, O Moncorgé, T Very, S Perez, V Leroux
J. Chem. Inf. Model 62, 3107-3122, 2022
62022
Ion Pair Supramolecular Structure Identified by ATR‐FTIR Spectroscopy and Simulations in Explicit Solvent
J Donon, S Habka, T Very, F Charnay‐Pouget, M Mons, DJ Aitken, ...
ChemPhysChem 22 (23), 2442-2455, 2021
52021
Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis
A Gheeraert, L Vuillon, L Chaloin, O Moncorgé, T Very, S Perez, V Leroux, ...
Journal of Chemical Information and Modeling 62 (12), 3107-3122, 2022
42022
Excited states computation of models of phenylalanine protein chains: Td-dft and composite cc2/td-dft protocols
M Lebel, T Very, E Gloaguen, B Tardivel, M Mons, V Brenner
International Journal of Molecular Sciences 23 (2), 621, 2022
32022
Toward the understanding of the environmental effects on core ionizations
AD Laurent, VN Glushkov, T Very, X Assfeld
Journal of Computational Chemistry 35 (15), 1131-1139, 2014
32014
Insight on the interaction of polychlorobiphenyl with nucleic acid–base
S Abtouche, T Very, A Monari, M Brahimi, X Assfeld
Journal of molecular modeling 19, 581-588, 2013
32013
Model protein excited states: MRCI calculations with large active spaces vs CC2 method
V Brenner, T Véry, MW Schmidt, MS Gordon, S Hoyau, N Ben Amor
The Journal of Chemical Physics 154 (21), 2021
22021
Model protein excited states: MRCI calculations with large active spaces vs CC2 method
M Gordon, T Véry, MW Schmidt, MS Gordon, S Hoyau, N Ben Amor
2021
Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations
J Donon, S Habka, T Very, V Vaquero-Vara, B Tardivel, ...
Rencontres de Chimie Physique 2019, 2019
2019
Simulation de propriétés photophysiques de complexes de ruthénium en interaction avec l’ADN
V Thibaut
2012
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