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Thibaut Véry

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems
2021 · Olivier Adjoua, Louis Lagardère, et al. · Journal of Chemical Theory and Computation · 91
MassiveFold: unveiling AlphaFold’s hidden potential with optimized and parallelized massive sampling
2024 · Nessim Raouraoua, Claudio Mirabello, et al. · Nature Computational Science · 61
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Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+
2012 · Thibaut Very, Stéphane Despax, et al. · Physical Chemistry Chemical Physics · 61
A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra
2011 · Antonio Monari, Thibaut Very, et al. · Computational and Theoretical Chemistry · 60
Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory
2014 · Thibaut Véry, David Ambrosek, et al. · Chemistry - A European Journal · 59
Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex
2012 · Agisilaos Chantzis, Thibaut Very, et al. · Journal of Chemical Theory and Computation · 49
Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes
2013 · Agisilaos Chantzis, Thibaut Very, et al. · Chemical Physics Letters · 47
A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects
2013 · Thibaud Etienne, Thibaut Very, et al. · The Journal of Physical Chemistry B · 46
Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations
2019 · Sana Habka, Thibaut Very, et al. · Physical Chemistry Chemical Physics · 41
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UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]+
2014 · Agisilaos Chantzis, Thibaut Very, et al. · Journal of Molecular Modeling · 21
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
2012 · Antonio Monari, Thibaut Very, et al. · Theoretical Chemistry Accounts · 16
Ion Pair Supramolecular Structure Identified by ATR‐FTIR Spectroscopy and Simulations in Explicit Solvent**
2021 · Jeremy Donon, Sana Habka, et al. · ChemPhysChem · 11
Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis
2022 · Aria Gheeraert, Laurent Vuillon, et al. · Journal of Chemical Information and Modeling · 10
Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols
2022 · Marine Lebel, Thibaut Very, et al. · International Journal of Molecular Sciences · 5
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Insight on the interaction of polychlorobiphenyl with nucleic acid–base
2012 · Soraya Abtouche, Thibaut Very, et al. · Journal of Molecular Modeling · 5
Model protein excited states: MRCI calculations with large active spaces vs CC2 method
2021 · Valérie Brenner, Thibaut Véry, et al. · The Journal of Chemical Physics · 3
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Toward the understanding of the environmental effects on core ionizations
2014 · Adèle D. Laurent, Vitaly N. Glushkov, et al. · Journal of Computational Chemistry · 3
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
2012 · Antonio Monari, Thibaut Very, et al. · Highlights in theoretical chemistry · 1
Small-data physics-informed ML model for magnetic exchange based on chemical composition and structure
2026 · Zanguim, Brice Kengni, Véry, Thibaut, et al. · arXiv (Cornell University)
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Simulation de propriétés photophysiques de complexes de ruthénium en interaction avec l'ADN
2012 · Thibaut Véry · theses.fr (ABES)
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Works count: 21
Citation count: 590
H-index: 11
I10-index: 13
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