Antoine Carof

93 %
Libre accès
30
Documents
Affiliation actuelle
  • Laboratoire de Physique et Chimie Théoriques (LPCT)

Présentation

Research

Solvation/interface in supercritical CO₂

Supercritical CO₂ is a highly effective solvent that plays a central role in the development of Green Chemistry and constitutes a relevant thermodynamic state for the storage of excess anthropogenic CO₂ in geological reservoirs. Molecular simulations represent a powerful methodological framework to characterize the microscopic structure of CO₂ in the vicinity of solute molecules of interest (e.g., caffeine) and under conditions of multiscale confinement. These approaches also enable the prediction of thermodynamic properties, such as solvation free energies, albeit at a non-negligible computational cost. Our research aims to develop a new simulation tool capable of rapidly and accurately predicting the solvation and interfacial properties of CO₂. This methodology is based on classical density functional theory, a powerful stat-mech framework that yields both the fluid structure and its thermodynamic properties at a computational cost that is only a fraction of that required by conventional molecular dynamics (MD) simulations. This project is supported by theANR JCJC “BAC2MOL” (2024-2028).

Solvation dynamics in electrolytes

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Fluid structure from liquid-state theoy

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Dynamics in chiral liquid

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Curriculum Vitae

Present position

Maitre de conférences (Associate professor)

  • Research: Laboratoire de Physique et Chimie Théoriques, axe : Interactions & Interface
  • Teaching: Faculté de Pharmacie de Nancy, department: IT

Past positions

  • Mars 2018-Aug. 2019: Post-doc with R. Vuilleumier and F.-X. Coudert, École Normale Supérieure, Paris
  • Oct. 2015-Feb. 2018: Post-doc with J. Blumberger, Department of Physics and Astronomy, University College London, London (UK)
  • Sept. 2012-Sept.2015: PhD student with B. Rotenberg, PHENIX, Université Pierre et Marie Curie, Paris

Education

  • 2025: Habilitation à Diriger des Recherches (HDR)
  • 2015: PhD in Chemistry under the supervision of B. Rotenberg, Université Pierre et Marie Curie, Paris, France
  • 2012: Ecole Normale Supérieure diploma in Chemistry, minor in Physics
  • 2012: MSc in Chemistry, Univ. Pierre et Marie Curie and Ecole Normale Supérieure, Paris, France
  • 2010: BSc in Chemistry, Univ. Pierre et Marie Curie and Ecole Normale Supérieure, Paris, France

Group members

  • O. Tannous, PhD student (2025-028, funding: ANR BAC2MOL)
  • S. Nair, post-doc (with F. Ingrosso, funding: ANR Harmonix)

Funding

  • 2025-2028: ANR JCJC “BAC2MOL” (168k€)
  • 2021-2024 : Doctoral school PhD of CMP (with F. Ingrosso)
  • 2020 : Grants from the CMP department and from Insittut Jean Barriol (16.5k€)

Teaching

  • 2019-now: 200h/year at the Faculté de Pharmacie de Nancy: IT, digital health, data for health, PharmaD supervision, mentoring
  • 2019-now: Lycée Poincaré de Nancy: hemistry lectures for the International Chemistry Olympiad)
  • 2018: University College London: Electronic structure methods for materials modelling (4h, master/PhD level)
  • 2013-2015: Université Pierre et Marie Curie, Thermodynamics chemistry (L2, 60h/year)

Collective Responsabilities

  • 2024-present: Elected member of the subdivision “Modeling and Simulation” (ModSim) of the Physical Chemistry division of the French Chemical Society (SCF).
  • 2024-present : Member of the research comitte of the Faculté de Pharmacie de Nancy
  • 2023-present: Elected ember of the lab council
  • 2023-present: Open Science Ambassador (network of the Université de Lorraine)
  • 2022-present: Ecological Transition Correspondent of the LPCT

Organistion

Scientific activites

  • 25 papers, 1 book chapter
  • 19 oral presentations, 12 poster presentations

Former group members

  • C. Cao (2025, M2 Physics)
  • M. Houssein Mohamed (2021-2024, M2 Physics and PhD Physics, 50 % A. Carof and 50 % F. Ingrosso)
  • G. Szczepan (2023, M2 Physics)
  • R. Martin (2023, M2 Chemistry, with C. Millot)
  • M. Msadd (2022, M2 Chemistry, with C. Millot)

Domaines de recherche

Chimie théorique et/ou physique

Compétences

Classical DFT Molecular dynamics simulation: classical, ab-initio, enhanced samplings Solvation Liquid-state theory

Publications

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Publications

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Molecular integral equations theory in the near critical region of CO<sub>2</sub>

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
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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
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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 Carteret et al.

Molecules, 2024, 29 (8), pp.1853. ⟨10.3390/molecules29081853⟩

Article dans une revue hal-04552162v1
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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 et al.

Journal of Physical Chemistry C, 2023, 127 (23), pp.11186-11194. ⟨10.1021/acs.jpcc.3c01226⟩

Article dans une revue hal-04153425v1
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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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Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Samuele Giannini , Wei-Tao Peng , Lorenzo Cupellini , Daniele Padula , Antoine Carof et al.

Nature Communications, 2022, 13 (1), pp.2755. ⟨10.1038/s41467-022-30308-5⟩

Article dans une revue hal-03672528v1
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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 et 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
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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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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
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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 et 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 Ziogos et 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 Rudorff et 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
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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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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
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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

The 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

The 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

The 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 et al.

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