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Antoine Carof

23
Documents

Publications

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
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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
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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 Cosson
Journal of Physical Chemistry C, 2023, 127 (23), pp.11186-11194. ⟨10.1021/acs.jpcc.3c01226⟩
Article dans une revue hal-04153425v1

Correction to “Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC”

Xiuyun Jiang , Zdenek Futera , Md. Ehesan Ali , Fruzsina Gajdos , Guido von Rudorff
Journal of the American Chemical Society, 2022, pp.jacs.2c02709. ⟨10.1021/jacs.2c02709⟩
Article dans une revue hal-03639742v1

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Samuele Giannini , Wei-Tao Peng , Lorenzo Cupellini , Daniele Padula , Antoine Carof
Nature Communications, 2022, 13 (1), pp.2755. ⟨10.1038/s41467-022-30308-5⟩
Article dans une revue hal-03672528v1
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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
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Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations

Antoine Carof , François-Xavier Coudert , Dario Corradini , Dominika Lesnicki , Elsa Desmaele
International Journal of Hydrogen Energy, 2021, 46 (28), pp.15008-15023. ⟨10.1016/j.ijhydene.2020.10.022⟩
Article dans une revue hal-03091548v1

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 Carof
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 Ziogos
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

Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping

Antoine Carof , Samuele Giannini , Jochen Blumberger
Journal of Chemical Physics, 2017, 147 (21), pp.214113. ⟨10.1063/1.5003820⟩
Article dans une revue hal-03221054v1

Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC

Xiuyun Jiang , Zdenek Futera , Md. Ehesan Ali , Fruzsina Gajdos , Guido von Rudorff
Journal of the American Chemical Society, 2017, 139 (48), pp.17237-17240. ⟨10.1021/jacs.7b08831⟩
Article dans une revue hal-03221053v1

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

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
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Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations

Antoine Carof , Mathieu Salanne , Thibault Charpentier , Benjamin Rotenberg
Journal of Chemical Physics, 2016, 145, pp.124508. ⟨10.1063/1.4963682⟩
Article dans une revue cea-01374228v1
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On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water

Antoine Carof , Mathieu Salanne , Thibault Charpentier , Benjamin Rotenberg
Journal of Chemical Physics, 2015, 143, pp.194504. ⟨10.1063/1.4935496⟩
Article dans une revue cea-01230107v1
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Two algorithms to compute projected correlation functions in molecular simulations

Antoine Carof , Rodolphe Vuilleumier , Benjamin Rotenberg
Journal of Chemical Physics, 2014, 140, pp.124103. ⟨10.1063/1.4868653⟩
Article dans une revue hal-01078959v1
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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
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Coarse graining the dynamics of nano-confined solutes: the case of ions in clays

Antoine Carof , Virginie Marry , Mathieu Salanne , Jean-Pierre Hansen , Pierre Turq
Molecular Simulation, 2013, 00, pp.1 - 12. ⟨10.1080/08927022.2013.840894⟩
Article dans une revue hal-01484321v1

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