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Journal Articles

PLUMED Tutorials: A collaborative, community-driven learning ecosystem

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Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi, Carlo Camilloni, Blake I. Armstrong, Andrea Arsiccio, Simone Aureli, Federico Ballabio, Mattia Bernetti, Luigi Bonati, Samuel G. H. Brookes, Z. Faidon Brotzakis, Riccardo Capelli, Michele Ceriotti, Kam-Tung Chan, Pilar Cossio, Siva Dasetty, Davide Donadio, Bernd Ensing, Andrew L. Ferguson, Guillaume Fraux, Julian D. Gale, Francesco Luigi Gervasio, Toni Giorgino, Nicholas S. M. Herringer, Glen M. Hocky, Samuel E. Hoff, Michele Invernizzi, Olivier Languin-Cattoën, Vanessa Leone, Vittorio Limongelli, Olga Lopez-Acevedo, Fabrizio Marinelli, Pedro Febrer Martinez, Matteo Masetti, Shams Mehdi, Angelos Michaelides, Mhd Hussein Murtada, Michele Parrinello, Pablo M. Piaggi, Adriana Pietropaolo, Fabio Pietrucci, Silvio Pipolo, Claire Pritchard, Paolo Raiteri, Stefano Raniolo, Daniele Rapetti, Valerio Rizzi, Jakub Rydzewski, Matteo Salvalaglio, Christoph Schran, Aniruddha Seal, Armin Shayesteh Zadeh, Tomás F. D. Silva, Vojtěch Spiwok, Guillaume Stirnemann, Daniel Sucerquia, Pratyush Tiwary, Omar Valsson, Michele Vendruscolo, Gregory A. Voth, Andrew D. White, Jiangbo Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 092501 (2025)
https://doi.org/10.1063/5.0251501
Published: March 2025
View article titled, PLUMED Tutorials: A collaborative, community-driven learning ecosystem
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Journal Articles

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

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Yair Litman, Venkat Kapil, Yotam M. Y. Feldman, Davide Tisi, Tomislav Begušić, Karen Fidanyan, Guillaume Fraux, Jacob Higer, Matthias Kellner, Tao E. Li, Eszter S. Pós, Elia Stocco, George Trenins, Barak Hirshberg, Mariana Rossi, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 062504 (2024)
https://doi.org/10.1063/5.0215869
Published: August 2024
View article titled, i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
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Journal Articles

Fast evaluation of spherical harmonics with sphericart

Open Access
Filippo Bigi, Guillaume Fraux, Nicholas J. Browning, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064802 (2023)
https://doi.org/10.1063/5.0156307
Published: August 2023
View article titled, Fast evaluation of spherical harmonics with sphericart
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Journal Articles

Unified theory of atom-centered representations and message-passing machine-learning schemes

Open Access
Jigyasa Nigam, Sergey Pozdnyakov, Guillaume Fraux, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204115 (2022)
https://doi.org/10.1063/5.0087042
Published: May 2022
View article titled, Unified theory of atom-centered representations and message-passing machine-learning schemes
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Includes: Supplementary data
Journal Articles

Efficient implementation of atom-density representations

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Félix Musil, Max Veit, Alexander Goscinski, Guillaume Fraux, Michael J. Willatt, Markus Stricker, Till Junge, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 114109 (2021)
https://doi.org/10.1063/5.0044689
Published: March 2021
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Includes: Supplementary data
Journal Articles

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

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Marie Basire, Félix Mouhat, Guillaume Fraux, Amélie Bordage, Jean-Louis Hazemann, Marion Louvel, Riccardo Spezia, Sara Bonella, Rodolphe Vuilleumier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 134102 (2017)
https://doi.org/10.1063/1.4979199
Published: April 2017
View article titled, Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics
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Includes: Supplementary data
Journal Articles

Note: Heterogeneous ice nucleation on silver-iodide-like surfaces

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Guillaume Fraux, Jonathan P. K. Doye
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 216101 (2014)
https://doi.org/10.1063/1.4902382
Published: December 2014
View article titled, Note: Heterogeneous ice nucleation on silver-iodide-like surfaces
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Includes: Supplementary data