Liste des publications de l'équipe THEOCHEM Publications list of the THEOCHEM team 127

Physicochimie théorique

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How attosecond technology interrogates building blocks of molecular nanomaterials

Saikat Nandi, Alexie Boyer, Sreelakshmi Palakkal, V. Despré, V. Loriot, Franck Lépine

Applied Physics Reviews , vol. 13 (2026)

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Chlorine–carbon bond cleavage in chloroacetyl chloride induced by low-energy (< 8 eV) electrons: Theoretical and experimental studies

Franck Rabilloud, Elisa Giacomo, Hassan Abdoul-Carime

J.Chem.Phys. , vol. 165 , p. 014302 (2026)

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Competition between ordered morphologies of functionalized silver nanoparticles elucidated by a joint experimental and multiscale theoretical study

David Loffreda, Nathalie Tarrat, Corinne Lacaze-Dufaure, Franck Rabilloud, Katia Fajerwerg, Myrtil L Kahn, V. Collière, Christine Lepetit, Pierre Fau

Nano Today , vol. 62 , p. 102662 (2025)

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Dielectric permittivity of water confined in stacks of charged lipid layers: Extracting profiles from molecular dynamics simulations using a modified Poisson–Boltzmann equation

Ludovic Gardré, Swen Helstroffer, Pierre Muller, Fabrice Thalmann, Thierry Charitat, Laurent Joly, Claire Loison

The Journal of Chemical Physics , vol. 163 (2025)

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Investigation of Data Set Portability on Various Machine-Learned Interaction Potentials for Pyrophyllite Clay

Chloe Sanz, Colin Bousige, Pierre Mignon

Journal of Physical Chemistry A , vol. 130 , p. 581-588 (2025)

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Neural Network Atomistic Potential for Pyrophyllite Clay Simulations

Chloe Sanz, Abdul-Rahman Allouche, Colin Bousige, Pierre Mignon

Journal of Physical Chemistry A , vol. 129 , p. 3567-3577 (2025)

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A Portable Data Set for Borophene Growth Modeling with Reactive Neural Network Potentials

Colin Bousige, Anouar-Akacha Delenda, Abdul-Rahman Allouche, Pierre Mignon

Journal of Physical Chemistry C , vol. 129 , p. 18760-18771 (2025)

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The Role of Confined Water in the Emergence of Electrostatic Strong Coupling As Revealed by Nanoseparated Charged Lipid Layers

Swen Helstroffer, Ludovic Gardré, Giovanna Fragneto, Arnaud Hemmerle, Léo Henry, Laurent Joly, Fabrice Thalmann, Claire Loison, Pierre Muller, Thierry Charitat

Journal of Physical Chemistry Letters , p. 8369-8376 (2025)

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Enhancement in the Nonlinear Optical Properties of Silver Nanoprisms through Graphene Oxide Anchoring

Fadeela Chundekatt Ummer, Hao Yuan, I. Russier-Antoine, Fabien Rondepierre, P.F. Brevet, Pierre Mignon, Nandakumar Kalarikkal, Rodolphe Antoine

Journal of Materials Chemistry C (2025)

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Correlation-driven charge migration triggered by infrared multi-photon ionization

Clément Guiot Du Doignon, Rajarshi Sinha-Roy, Franck Rabilloud, V. Despré

Chemical Science , vol. 16 , p. 16729-16736 (2025)

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Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

Qing Wang, Mingjun Gu, Carine Michel, Nir Goldman, Thomas Niehaus, Stephan N. Steinmann

Journal of Chemical Theory and Computation , vol. 21 , p. 5267-5278 (2025)

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Efficient Exploration of High-Dimensional Configuration Spaces for the Generation of Chemical Datasets

Xuewen Xiao, Abdul-Rahman Allouche, Emmanuel Dartois, Frederic Magoules, Daniel Peláez

Journal of Chemical Information and Modeling , vol. 65 , p. 11094-11106 (2025)

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Correlation-driven ultrafast charge migration in pyrrole derivatives: the influence of the alkyl group

Gergely Nagy, Kalyani Chordiya, V. Despré, Alexander Kuleff, Mousumi Upadhyay Kahaly

Physical Chemistry Chemical Physics , vol. 27 , p. 17073-17081 (2025)

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Electrostatics of charged lipid membranes : mesoscopic and molecular modelling

Ludovic Gardré

(2025)

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FROG: exploiting all-atom Molecular Dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton's QM/MM polarizable embedding scheme

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

The Journal of Chemical Physics , vol. 160 , p. 194103 (2024)

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Low Energy (<10 eV) Electron Collision with Benzonitrile‐CCl4 Admixture: A Combined Theoretical and Experimental Study

Hassan Abdoul-Carime, Guillaume Thiam, Franck Rabilloud

ChemPhysChem , vol. 25 , p. e202400287 (2024)

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Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules

Matheus Kiataki, Márcio Varella, Kaline Coutinho, Franck Rabilloud

Journal of Chemical Theory and Computation , vol. 20 , p. 4893–4900 (2024)

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Theoretical study of the Ca + − He ionic system with spin–orbit coupling

L Yandjah, O Smida, K. Alioua, Abdul-Rahman Allouche, N Lamoudi, M Bouazza

Physica Scripta , vol. 99 , p. 035410 (2024)

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Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure

Saleh Abdul Al, Abdul-Rahman Allouche

Chemical Physics Letters , vol. 856 , p. 141603 (2024)

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Production of Nitrogen Dioxide, NO2 – , Anion from Dissociative Electron Attachment to Nitromethane below 1 eV and Its Temperature Dependence: Direct vs Dipole Bound Mediated Processes

Hassan Abdoul-Carime, Guillaume Thiam, Franck Rabilloud

Journal of Physical Chemistry Letters , vol. 15 , p. 10329-10333 (2024)

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