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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

The wetting of H2O by CO2

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Samuel G. H. Brookes, Venkat Kapil, Christoph Schran, Angelos Michaelides
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084711 (2024)
https://doi.org/10.1063/5.0224230
Published: August 2024
View article titled, The wetting of H2O by CO2
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Journal Articles

Neural network interaction potentials for para-hydrogen with flexible molecules

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Laura Durán Caballero, Christoph Schran, Fabien Brieuc, Dominik Marx
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074302 (2022)
https://doi.org/10.1063/5.0100953
Published: August 2022
View article titled, Neural network interaction potentials for para-hydrogen with flexible molecules
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Includes: Supplementary data
Journal Articles

Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer

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Christoph Schran, Fabien Brieuc, Dominik Marx
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 051101 (2021)
https://doi.org/10.1063/5.0035438
Published: February 2021
View article titled, Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer
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Journal Articles

Committee neural network potentials control generalization errors and enable active learning

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Christoph Schran, Krystof Brezina, Ondrej Marsalek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 104105 (2020)
https://doi.org/10.1063/5.0016004
Published: September 2020
View article titled, Committee neural network potentials control generalization errors and enable active learning
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Includes: Supplementary data
Journal Articles

Converged quantum simulations of reactive solutes in superfluid helium: The Bochum perspective

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Fabien Brieuc, Christoph Schran, Felix Uhl, Harald Forbert, Dominik Marx
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 210901 (2020)
https://doi.org/10.1063/5.0008309
Published: June 2020
View article titled, Converged quantum simulations of reactive solutes in superfluid helium: The Bochum perspective
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Journal Articles

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

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Christoph Schran, Felix Uhl, Jörg Behler, Dominik Marx
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 102310 (2018)
https://doi.org/10.1063/1.4996819
Published: October 2017
View article titled, High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium
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Includes: Supplementary data