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Chemical Science
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November 29, 2023
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
The Journal of Chemical Physics
|
July 25, 2024
FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
Thomas Plé, Olivier Adjoua, Louis Lagardère, et al.
The Journal of Chemical Physics
|
September 16, 2021
Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling
Thomas Plé, Simon Huppert, Fabio Finocchi, et al.
The Journal of Chemical Physics
|
September 23, 2019
Sampling the thermal Wigner density via a generalized Langevin dynamics
Thomas Plé, Simon Huppert, Fabio Finocchi, et al.
The Journal of Physical Chemistry. B
|
October 21, 2022
Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field
Nastasia Mauger, Thomas Plé, Louis Lagardère, et al.
The Journal of Physical Chemistry Letters
|
June 2, 2025
The Q-AMOEBA (CF) Polarizable Potential
Nastasia Mauger, Thomas Plé, Louis Lagardère, et al.
Journal of Chemical Theory and Computation
|
April 3, 2019
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, et al.
Journal of Chemical Theory and Computation
|
June 6, 2026
Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Nonconservative Forces
Nicolaï Gouraud, Côme Cattin, Thomas Plé, et al.
The Journal of Physical Chemistry Letters
|
January 21, 2026
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation
Côme Cattin, Thomas Plé, Olivier Adjoua, et al.
Journal of Chemical Theory and Computation
|
March 6, 2025
Velocity Jumps for Molecular Dynamics
Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 16) with videos related to
Sort By:
Page
of 2
Chemical Science
|
November 29, 2023
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
The Journal of Chemical Physics
|
July 25, 2024
FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
Thomas Plé, Olivier Adjoua, Louis Lagardère, et al.
The Journal of Chemical Physics
|
September 16, 2021
Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling
Thomas Plé, Simon Huppert, Fabio Finocchi, et al.
The Journal of Chemical Physics
|
September 23, 2019
Sampling the thermal Wigner density via a generalized Langevin dynamics
Thomas Plé, Simon Huppert, Fabio Finocchi, et al.
The Journal of Physical Chemistry. B
|
October 21, 2022
Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field
Nastasia Mauger, Thomas Plé, Louis Lagardère, et al.
The Journal of Physical Chemistry Letters
|
June 2, 2025
The Q-AMOEBA (CF) Polarizable Potential
Nastasia Mauger, Thomas Plé, Louis Lagardère, et al.
Journal of Chemical Theory and Computation
|
April 3, 2019
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, et al.
Journal of Chemical Theory and Computation
|
June 6, 2026
Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Nonconservative Forces
Nicolaï Gouraud, Côme Cattin, Thomas Plé, et al.
The Journal of Physical Chemistry Letters
|
January 21, 2026
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation
Côme Cattin, Thomas Plé, Olivier Adjoua, et al.
Journal of Chemical Theory and Computation
|
March 6, 2025
Velocity Jumps for Molecular Dynamics
Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua, et al.
Page
of 2