Publications by authors named "Thomas Ple"

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Probing the partition function for temperature-dependent potentials with nested sampling.
Lune Maillard, Philippe Depondt, Fabio Finocchi, Simon Huppert, Thomas Plé

J Chem Phys· November 2025

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The Q-AMOEBA (CF) Polarizable Potential.
Nastasia Mauger, Thomas Plé, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal

J Phys Chem Lett· June 2025

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Velocity Jumps for Molecular Dynamics.
Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua, Thomas Plé, Pierre Monmarché

J Chem Theory Comput· March 2025

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Orientational Disorder Drives Site Disorder in Plastic Ammonia Hemihydrate.
Niccolò Avallone, Simon Huppert, Philippe Depondt, Leon Andriambariarijaona, Frédéric Datchi

Phys Rev Lett· September 2024

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Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach.
Gong Chen, Théo Jaffrelot Inizan, Thomas Plé, Louis Lagardère, Jean-Philip Piquemal

J Chem Theory Comput· July 2024

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FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials.
Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal

J Chem Phys· July 2024

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Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects.
Thomas Plé, Louis Lagardère, Jean-Philip Piquemal

Chem Sci· November 2023

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Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects.
Théo Jaffrelot Inizan, Thomas Plé, Olivier Adjoua, Pengyu Ren, Hatice Gökcan

Chem Sci· May 2023

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Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials.
Thomas Plé, Nastasia Mauger, Olivier Adjoua, Théo Jaffrelot Inizan, Louis Lagardère

J Chem Theory Comput· March 2023

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Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field.
Nastasia Mauger, Thomas Plé, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal

J Phys Chem B· November 2022

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Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath.
Nastasia Mauger, Thomas Plé, Louis Lagardère, Sara Bonella, Étienne Mangaud

J Phys Chem Lett· September 2021

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Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling.
Thomas Plé, Simon Huppert, Fabio Finocchi, Philippe Depondt, Sara Bonella

J Chem Phys· September 2021

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Sampling the thermal Wigner density via a generalized Langevin dynamics.
Thomas Plé, Simon Huppert, Fabio Finocchi, Philippe Depondt, Sara Bonella

J Chem Phys· September 2019

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The Fluctuation-Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations.
Etienne Mangaud, Simon Huppert, Thomas Plé, Philippe Depondt, Sara Bonella

J Chem Theory Comput· May 2019

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