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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
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
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
Article dans une revue
hal-04153425v1
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Correction to “Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC”
Xiuyun Jiang
,
Zdenek Futera
,
Md. Ehesan Ali
,
Fruzsina Gajdos
,
Guido von Rudorff
Article dans une revue
hal-03639742v1
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Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
Samuele Giannini
,
Wei-Tao Peng
,
Lorenzo Cupellini
,
Daniele Padula
,
Antoine Carof
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
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
Article dans une revue
hal-03091548v1
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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
Article dans une revue
hal-02935332v1
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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
Article dans une revue
hal-03221047v1
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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
Article dans une revue
hal-03221050v1
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Quantum localization and delocalization of charge carriers in organic semiconducting crystals
Samuele Giannini
,
Antoine Carof
,
Matthew Ellis
,
Hui Yang
,
Orestis George Ziogos
Article dans une revue
hal-03221048v1
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Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation
Samuele Giannini
,
Antoine Carof
,
Jochen Blumberger
Article dans une revue
hal-03221051v1
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Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping
Antoine Carof
,
Samuele Giannini
,
Jochen Blumberger
Article dans une revue
hal-03221054v1
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Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC
Xiuyun Jiang
,
Zdenek Futera
,
Md. Ehesan Ali
,
Fruzsina Gajdos
,
Guido von Rudorff
Article dans une revue
hal-03221053v1
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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
Article dans une revue
cea-01374228v1
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Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system
Jacob Spencer
,
Laura Scalfi
,
Antoine Carof
,
Jochen Blumberger
Article dans une revue
hal-03221057v1
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Molecular Hydrodynamics from Memory Kernels
Dominika Lesnicki
,
Rodolphe Vuilleumier
,
Antoine Carof
,
Benjamin Rotenberg
Article dans une revue
hal-01484777v1
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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
Article dans une revue
cea-01230107v1
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Accurate Quadrupolar NMR Relaxation Rates of Aqueous Cations from Classical Molecular Dynamics
Antoine Carof
,
Mathieu Salanne
,
Thibault Charpentier
,
Benjamin Rotenberg
Article dans une revue
hal-01157470v1
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Two algorithms to compute projected correlation functions in molecular simulations
Antoine Carof
,
Rodolphe Vuilleumier
,
Benjamin Rotenberg
Article dans une revue
hal-01078959v1
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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
Article dans une revue
hal-01484321v1
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