Antoine Carof

Identifiants chercheurs

IdHAL :

antoine-carof

ORCID :

0000-0003-1896-3094

IdRef :

189709790

arXiv :

carof_a_1

Publications

Article dans une revue (25)

Molecular integral equations theory in the near critical region of CO&lt;sub&gt;2&lt;/sub&gt; Mohamed Houssein Mohamed,Luc Belloni,Daniel Borgis,Francesca Ingrosso,Antoine Carof Journal of Molecular Liquids, 2025, 418, pp.126623. ⟨10.1016/j.molliq.2024.126623⟩ Article dans une revue hal-04850087v2
On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double Hydroxides Abderrahmane Semmeq,Kanika Anand,Antoine Carof,Adolfo Bastida,Francesca Ingrosso Molecules, 2025, 30 (8), pp.1678. ⟨10.3390/molecules30081678⟩ Article dans une revue hal-05041376v1
Non-Gaussian density fluctuations in the Dean-Kawasaki equation Louison Le Bon,Antoine Carof,Pierre Illien Physical Review E , 2025, 112 (3), pp.034127. ⟨10.1103/5mjd-m46h⟩ Article dans une revue hal-05371422v1
Tautomeric contributions to the absorption spectrum of [2,2′-bipyridyl]-3,3′-diol in water unveiled by molecular dynamics with accurate quantum mechanically derived force-fields Giacomo Prampolini,Vishal Porwal,Antoine Carof,Francesca Ingrosso Journal of Molecular Liquids, 2024, 396, pp.123898. ⟨10.1016/j.molliq.2023.123898⟩ Article dans une revue hal-04384063v1
Stochastic Density Functional Theory for Ions in a Polar Solvent Pierre Illien,Antoine Carof,Benjamin Rotenberg Physical Review Letters, 2024, 133 (26), pp.268002. ⟨10.1103/PhysRevLett.133.268002⟩ Article dans une revue hal-05041380v1
Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study Vishal Porwal,Erwan André,Antoine Carof,Adolfo Bastida Bastida Pascual,Cédric Carteretet al. Molecules, 2024, 29 (8), pp.1853. ⟨10.3390/molecules29081853⟩ Article dans une revue hal-04552162v1
Study of Speciation and Transport Properties for Different Compositions of Carbonates in Li 2 CO 3 – Na 2 CO 3 and Li 2 CO 3 – K 2 CO 3 Binary Systems at High Temperature in Molten State Antonii Zhadan,Antoine Carof,Vincent Sarou-Kanian,Leire del Campo,Lionel Cossonet al. Journal of Physical Chemistry C, 2023, 127 (23), pp.11186-11194. ⟨10.1021/acs.jpcc.3c01226⟩ Article dans une revue hal-04153425v1
Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations Vishal Kumar Porwal,Antoine Carof,Francesca Ingrosso Journal of Computational Chemistry, 2023, 44 (23), pp.1898-1911. ⟨10.1002/jcc.27171⟩ Article dans une revue hal-04153406v1
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization Samuele Giannini,Wei-Tao Peng,Lorenzo Cupellini,Daniele Padula,Antoine Carofet al. Nature Communications, 2022, 13 (1), pp.2755. ⟨10.1038/s41467-022-30308-5⟩ Article dans une revue hal-03672528v1
Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations Antoine Carof,François-Xavier Coudert,Dario Corradini,Dominika Lesnicki,Elsa Desmaeleet al. International Journal of Hydrogen Energy, 2021, 46 (28), pp.15008-15023. ⟨10.1016/j.ijhydene.2020.10.022⟩ Article dans une revue hal-03091548v1
NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors Iurii Chubak,Laura Scalfi,Antoine Carof,Benjamin Rotenberg Journal of Chemical Theory and Computation, 2021, 17 (10), pp.6006-6017. ⟨10.1021/acs.jctc.1c00690⟩ Article dans une revue hal-03366324v1
Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals Samuele Giannini,Orestis George Ziogos,Antoine Carof,Matthew Ellis,Jochen Blumberger Advanced Theory and Simulations, 2020, pp.2000093. ⟨10.1002/adts.202000093⟩ Article dans une revue hal-02935332v1
Ultrafast Light-Driven Electron Transfer in a Ru(II)tris(bipyridine)-Labeled Multiheme Cytochrome Jessica van Wonderen,Christopher Hall,Xiuyun Jiang,Katrin Adamczyk,Antoine Carofet al. Journal of the American Chemical Society, 2019, 141 (38), pp.15190-15200. ⟨10.1021/jacs.9b06858⟩ Article dans une revue hal-03221047v1
Quantum localization and delocalization of charge carriers in organic semiconducting crystals Samuele Giannini,Antoine Carof,Matthew Ellis,Hui Yang,Orestis George Ziogoset al. Nature Communications, 2019, 10 (1), ⟨10.1038/s41467-019-11775-9⟩ Article dans une revue hal-03221048v1
How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm Antoine Carof,Samuele Giannini,Jochen Blumberger Physical Chemistry Chemical Physics, 2019, 21 (48), pp.26368-26386. ⟨10.1039/C9CP04770K⟩ Article dans une revue hal-03221050v1
Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation Samuele Giannini,Antoine Carof,Jochen Blumberger Journal of Physical Chemistry Letters, 2018, 9 (11), pp.3116-3123. ⟨10.1021/acs.jpclett.8b01112⟩ Article dans une revue hal-03221051v1
Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC Xiuyun Jiang,Zdenek Futera,Md. Ehesan Ali,Fruzsina Gajdos,Guido von Rudorffet al. Journal of the American Chemical Society, 2017, 139 (48), pp.17237-17240. ⟨10.1021/jacs.7b08831⟩ Article dans une revue hal-03221053v1
Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping Antoine Carof,Samuele Giannini,Jochen Blumberger The Journal of Chemical Physics, 2017, 147 (21), pp.214113. ⟨10.1063/1.5003820⟩ Article dans une revue hal-03221054v1
Molecular Hydrodynamics from Memory Kernels Dominika Lesnicki,Rodolphe Vuilleumier,Antoine Carof,Benjamin Rotenberg Physical Review Letters, 2016, 116 (14), pp.147804. ⟨10.1103/PhysRevLett.116.147804⟩ Article dans une revue hal-01484777v1
Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system Jacob Spencer,Laura Scalfi,Antoine Carof,Jochen Blumberger Faraday Discussions, 2016, 195, pp.215-236. ⟨10.1039/C6FD00107F⟩ Article dans une revue hal-03221057v1
Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations Antoine Carof,Mathieu Salanne,Thibault Charpentier,Benjamin Rotenberg The Journal of Chemical Physics, 2016, 145, pp.124508. ⟨10.1063/1.4963682⟩ Article dans une revue cea-01374228v1
On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water Antoine Carof,Mathieu Salanne,Thibault Charpentier,Benjamin Rotenberg The Journal of Chemical Physics, 2015, 143, pp.194504. ⟨10.1063/1.4935496⟩ Article dans une revue cea-01230107v1
Two algorithms to compute projected correlation functions in molecular simulations Antoine Carof,Rodolphe Vuilleumier,Benjamin Rotenberg The Journal of Chemical Physics, 2014, 140, pp.124103. ⟨10.1063/1.4868653⟩ Article dans une revue hal-01078959v1
Accurate Quadrupolar NMR Relaxation Rates of Aqueous Cations from Classical Molecular Dynamics Antoine Carof,Mathieu Salanne,Thibault Charpentier,Benjamin Rotenberg Journal of Physical Chemistry B, 2014, 118, pp.13252−13257. ⟨10.1021/jp5105054⟩ Article dans une revue hal-01157470v1
Coarse graining the dynamics of nano-confined solutes: the case of ions in clays Antoine Carof,Virginie Marry,Mathieu Salanne,Jean-Pierre Hansen,Pierre Turqet al. Molecular Simulation, 2013, 00, pp.1 - 12. ⟨10.1080/08927022.2013.840894⟩ Article dans une revue hal-01484321v1

Chapitre d'ouvrage (1)

Chapter 6. From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application Samuele Giannini,Antoine Carof,Matthew Ellis,Orestis Ziogos,Jochen Blumberger Dennis R. Salahub; Dongqing Wei. Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, Royal Society of Chemistry, pp.172-202, 2021, Theoretical and Computational Chemistry Series, 978-1-83916-178-0. ⟨10.1039/9781839164668-00172⟩ Chapitre d'ouvrage hal-03639746v1

Autre publication scientifique (2)

Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization Samuele Giannini,Wei-Tao Peng,Lorenzo Cupellini,Daniele Padula,Antoine Carofet al. 2024, pp.3135. ⟨10.1038/s41467-024-47500-4⟩ Autre publication scientifique hal-04549798v1
Correction to “Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC” Xiuyun Jiang,Zdenek Futera,Md. Ehesan Ali,Fruzsina Gajdos,Guido von Rudorffet al. 2022, pp.jacs.2c02709. ⟨10.1021/jacs.2c02709⟩ Autre publication scientifique hal-03639742v1

Thèse (1)

Modélisation de la relaxométrie RMN pour des ions mono-atomiques quadrupolaires en phase condensée Antoine Carof Chimie analytique. Université Pierre et Marie Curie - Paris VI, 2015. Français. ⟨NNT : 2015PA066244⟩ Thèse tel-01233595v1

HDR (1)

Thermodynamics and Dynamics of Molecular Fluids with Classical Density Functional Theory Antoine Carof Theoretical and/or physical chemistry. Université de Lorraine, 2025 HDR tel-05465631v1