Liste des publications de l'équipe THEOCHEM Publications list of the THEOCHEM team 136

Physicochimie théorique

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Modeling the emission spectra of polycyclic aromatic hydrocarbons by recurrent fluorescence

Damien Borja, Florent Calvo, Pascal Parneix, C. Falvo

The Journal of Chemical Physics , vol. 164 (2026)

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Low-energy electron-driven functionalization of benzene–water ices to phenol

Hassan Abdoul-Carime, Elliot Ogden, Ludovic Biennier, Sophie Carles, Franck Rabilloud

Astronomy & Astrophysics - A&A , vol. 710 , p. A94 (2026)

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Real-time simulation of charge migration within the time-dependent Kohn-Sham DFT

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

arxiv.org (2026)

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Role of Metastable Dicationic Intermediates in the Breakup of CH$_4^{2+}$

Samiksha Dehru, Evan Munaro-Langloÿs, Aditya Yadav, Siddhanta Barnowal, Manojit Das, Harpreet Singh, Jibak Mukherjee, Rajarshi Sinha-Roy, V. Despré, Deepankar Misra et al.

arxiv.org (2026)

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Tailoring Attosecond Charge Migration in Native Molecular Ions

Evan Munaro-Langloÿs, Franck Lépine, V. Despré

arxiv.org , vol. 13 (2026)

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Attosecond molecular physics in large (bio) molecules: a perspective on an unexplored landscape

V. Despré, Sreelakshmi Palakkal, E Munaro-Langloÿs, Franck Lépine

Reports on Progress in Physics , vol. 89 , p. 094401 (2026)

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Surface Plasmons in the Continuum

Mohit Chaudhary, H.C. Weissker, Daniele Toffoli, Mauro Stener, V. Despré, Franck Rabilloud, Jean Lermé, Rajarshi Sinha-Roy

Journal of Physical Chemistry Letters (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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Tailoring attosecond charge migration in native molecular ions

Evan Munaro-Langloÿs, Franck Lépine, V. Despré

Communications Chemistry (2026)

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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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Interfacial thermal conductance between a polyethylene glycol polymer chain and water: A molecular dynamics study

Shadi Babaei, Yekta Cheraghali, Claire Loison, Ali Rajabpour, Samy Merabia

The Journal of Chemical Physics , vol. 165 (2026)

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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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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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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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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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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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