646 citations · 2.1k across the 28 of their papers we have counts for
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Reproducible container solutions for codes and workflows in materials science
Dylan Bissuel, Léo Orveillon, Benjamin Arrondeau +15
A computing solution combining the GNU Guix functional package manager with the Apptainer container system is presented. This approach provides fully declarative and reproducible s…
Dual quantum locking: Dynamic coupling of hydrogen and water sublattices in hydrogen filled ice
Loan Renaud, Tomasz Poreba, Simone Di Cataldo +7
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice stru…
Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
Alea Miako Tokita, Timothée Devergne, A. Marco Saitta +1
Machine learning potentials (MLPs) have become a popular tool in chemistry and materials science as they combine the accuracy of electronic structure calculations with the high com…