Publications by authors named "Antoine Carof"

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Non-Gaussian density fluctuations in the Dean-Kawasaki equation.
Louison Le Bon, Antoine Carof, Pierre Illien

Phys Rev E· September 2025

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On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double Hydroxides.
Abderrahmane Semmeq, Kanika Anand, Antoine Carof, Adolfo Bastida, Francesca Ingrosso

Molecules· April 2025

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Stochastic Density Functional Theory for Ions in a Polar Solvent.
Pierre Illien, Antoine Carof, Benjamin Rotenberg

Phys Rev Lett· December 2024

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Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization.
Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini, Daniele Padula, Antoine Carof

Nat Commun· April 2024

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Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study.
Vishal K Porwal, Erwan André, Antoine Carof, Adolfo Bastida Pascual, Cédric Carteret

Molecules· April 2024

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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

J Comput Chem· September 2023

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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

Nat Commun· May 2022

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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 F von Rudorff, Antoine Carof

J Am Chem Soc· April 2022

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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

J Chem Theory Comput· October 2021

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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

Phys Chem Chem Phys· December 2019

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Ultrafast Light-Driven Electron Transfer in a Ru(II)tris(bipyridine)-Labeled Multiheme Cytochrome.
Jessica H van Wonderen, Christopher R Hall, Xiuyun Jiang, Katrin Adamczyk, Antoine Carof

J Am Chem Soc· September 2019

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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

Nat Commun· August 2019

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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

J Phys Chem Lett· June 2018

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Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC.
Xiuyun Jiang, Zdenek Futera, Md Ehesan Ali, Fruzsina Gajdos, Guido F von Rudorff, Antoine Carof

J Am Chem Soc· December 2017

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Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping.
Antoine Carof, Samuele Giannini, Jochen Blumberger

J Chem Phys· December 2017

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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

Faraday Discuss· December 2016

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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

J Chem Phys· September 2016

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Molecular Hydrodynamics from Memory Kernels.
Dominika Lesnicki, Rodolphe Vuilleumier, Antoine Carof, Benjamin Rotenberg

Phys Rev Lett· April 2016

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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

J Chem Phys· November 2015

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Accurate quadrupolar NMR relaxation rates of aqueous cations from classical molecular dynamics.
Antoine Carof, Mathieu Salanne, Thibault Charpentier, Benjamin Rotenberg

J Phys Chem B· November 2014

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Two algorithms to compute projected correlation functions in molecular dynamics simulations.
Antoine Carof, Rodolphe Vuilleumier, Benjamin Rotenberg

J Chem Phys· March 2014

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