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Antoine Carof
Antoine Carof
Verified email at univ-lorraine.fr
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Year
Quantum localization and delocalization of charge carriers in organic semiconducting crystals
S Giannini, A Carof, M Ellis, H Yang, OG Ziogos, S Ghosh, J Blumberger
Nature Communications 10 (1), 3843, 2019
1562019
Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation
S Giannini, A Carof, J Blumberger
The journal of physical chemistry letters 9 (11), 3116-3123, 2018
832018
Molecular Hydrodynamics from Memory Kernels
D Lesnicki, R Vuilleumier, A Carof, B Rotenberg
Physical Review Letters 116 (14), 147804, 2016
772016
Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping
A Carof, S Giannini, J Blumberger
The Journal of Chemical Physics 147 (21), 214113, 2017
622017
Two algorithms to compute projected correlation functions in molecular dynamics simulations
A Carof, R Vuilleumier, B Rotenberg
The Journal of chemical physics 140 (12), 124103, 2014
612014
Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC
X Jiang, Z Futera, ME Ali, F Gajdos, GF von Rudorff, A Carof, M Breuer, ...
Journal of the American Chemical Society 139 (48), 17237-17240, 2017
442017
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
S Giannini, WT Peng, L Cupellini, D Padula, A Carof, J Blumberger
Nature Communications 13 (1), 2755, 2022
372022
Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system
J Spencer, L Scalfi, A Carof, J Blumberger
Faraday discussions 195, 215-236, 2017
372017
Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals
S Giannini, OG Ziogos, A Carof, M Ellis, J Blumberger
Advanced Theory and Simulations 3 (9), 2000093, 2020
342020
How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics–beyond the hopping/band paradigm
A Carof, S Giannini, J Blumberger
Physical Chemistry Chemical Physics 21 (48), 26368-26386, 2019
342019
Ultrafast Light-Driven Electron Transfer in a Ru (II) tris (bipyridine)-Labeled Multiheme Cytochrome
JH van Wonderen, CR Hall, X Jiang, K Adamczyk, A Carof, I Heisler, ...
Journal of the American Chemical Society 141 (38), 15190-15200, 2019
322019
On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water
A Carof, M Salanne, T Charpentier, B Rotenberg
The Journal of chemical physics 143 (19), 194504, 2015
252015
Accurate Quadrupolar NMR Relaxation Rates of Aqueous Cations from Classical Molecular Dynamics
A Carof, M Salanne, T Charpentier, B Rotenberg
The Journal of Physical Chemistry B 118 (46), 13252-13257, 2014
242014
Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations
A Carof, M Salanne, T Charpentier, B Rotenberg
The Journal of Chemical Physics 145 (12), 124508, 2016
192016
Coarse graining the dynamics of nano-confined solutes: the case of ions in clays
A Carof, V Marry, M Salanne, JP Hansen, P Turq, B Rotenberg
Molecular Simulation 40 (1-3), 237-244, 2014
192014
NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors
I Chubak, L Scalfi, A Carof, B Rotenberg
Journal of Chemical Theory and Computation 17 (10), 6006-6017, 2021
82021
Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations
A Carof, FX Coudert, D Corradini, D Lesnicki, E Desmaele, R Vuilleumier
International Journal of Hydrogen Energy 46 (28), 15008-15023, 2021
62021
From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application
S Giannini, A Carof, M Ellis, OG Ziogos, J Blumberger
Multiscale Dynamics Simulations, 172-202, 2021
32021
Exact direct correlations in the near critical region of CO2
MH Mohamed, L Belloni, D Borgis, F Ingrosso, A Carof
arXiv preprint arXiv:2310.14667, 2023
12023
Study of Speciation and Transport Properties for Different Compositions of Carbonates in Li2CO3Na2CO3 and Li2CO3K2CO3 Binary Systems at High …
A Zhadan, A Carof, V Sarou-Kanian, L del Campo, L Cosson, ...
The Journal of Physical Chemistry C 127 (23), 11186-11194, 2023
12023
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