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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
|
November 4, 2017
The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces
Félix Aviat, Louis Lagardère, Jean-Philip Piquemal
The Journal of Physical Chemistry Letters
|
May 4, 2019
Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics
Louis Lagardère, Félix Aviat, Jean-Philip Piquemal
Journal of Chemical Theory and Computation
|
May 3, 2023
ANKH: A Generalized <i>O</i>(<i>N</i>) Interpolated Ewald Strategy for Molecular Dynamics Simulations
Igor Chollet, Louis Lagardère, Jean-Philip Piquemal
Journal of Chemical Theory and Computation
|
February 8, 2022
<math></math> Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
The Journal of Chemical Physics
|
October 20, 2023
Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
Journal of Chemical Theory and Computation
|
May 7, 2019
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
Frédéric Célerse, Louis Lagardère, Etienne Derat, et al.
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
|
July 17, 2020
Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations
Pierre Monmarché, Jérémy Weisman, Louis Lagardère, et al.
Accounts of Chemical Research
|
May 7, 2021
Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity
Daniele Loco, Louis Lagardère, Olivier Adjoua, et al.
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of 6
Search research articles
Search
Showing results (1-10 of 60) with videos related to
Sort By:
Page
of 6
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
|
November 4, 2017
The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces
Félix Aviat, Louis Lagardère, Jean-Philip Piquemal
The Journal of Physical Chemistry Letters
|
May 4, 2019
Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics
Louis Lagardère, Félix Aviat, Jean-Philip Piquemal
Journal of Chemical Theory and Computation
|
May 3, 2023
ANKH: A Generalized <i>O</i>(<i>N</i>) Interpolated Ewald Strategy for Molecular Dynamics Simulations
Igor Chollet, Louis Lagardère, Jean-Philip Piquemal
Journal of Chemical Theory and Computation
|
February 8, 2022
<math></math> Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
The Journal of Chemical Physics
|
October 20, 2023
Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
Journal of Chemical Theory and Computation
|
May 7, 2019
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
Frédéric Célerse, Louis Lagardère, Etienne Derat, et al.
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
|
July 17, 2020
Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations
Pierre Monmarché, Jérémy Weisman, Louis Lagardère, et al.
Accounts of Chemical Research
|
May 7, 2021
Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity
Daniele Loco, Louis Lagardère, Olivier Adjoua, et al.
Page
of 6