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Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials - Microscopic energy partition revealed from the P + H → PH reaction

Molpeceres, G., Zaverkin, V., Furuya, K., Aikawa, Y., and Kästner, J.. Astronomy & Astrophysics, (2023)
DOI: 10.1051/0004-6361/202346073

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V. Zaverkin

Viktor Zaverkin University of Stuttgart

V. Vaikuntanathan

Michael P. Voigt

Wolfgang Vogel

Other publications of authors with the same name

Adaptive Message Passing: A General Framework to Mitigate Oversmoothing, Oversquashing, and UnderreachingF. Errica, H. Christiansen, V. Zaverkin, T. Maruyama, M. Niepert, and F. Alesiani. arXiv, (2023)Structure-Aware E(3)-Invariant Molecular Conformer Aggregation NetworksD. Nguyen, N. Lukashina, T. Nguyen, A. Le, T. Nguyen, N. Ho, J. Peters, D. Sonntag, V. Zaverkin, and M. Niepert. Proceedings of the 41st International Conference on Machine Learning, (2024)Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian MomentsV. Zaverkin, J. Kästner, D. Holzmüller, and I. Steinwart. J. Chem. Theory Comput., (2021)https://arxiv.org/abs/2002.04861.Exploration of transferable and uniformly accurate neural network interatomic potentials using optimal experimental designV. Zaverkin, and J. Kästner. Mach. Learn.: Sci. Technol., (2021)Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense mediumV. Zaverkin, T. Lamberts, M. Markmeyer, and J. Kaestner. Astronomy & Astrophysics, (2018)Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials - Microscopic energy partition revealed from the P + H → PH reactionMolpeceres, G., Zaverkin, V., Furuya, K., Aikawa, Y., and Kästner, J.. Astronomy & Astrophysics, (2023)Binding energies and sticking coefficients of H2 on crystalline and amorphous CO iceMolpeceres, G., Zaverkin, V., Watanabe, N., and Kästner, J.. A&A, (2021)Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentialsV. Zaverkin, D. Holzmüller, H. Christiansen, F. Errica, F. Alesiani, M. Takamoto, M. Niepert, and J. Kästner. arXiv, (2023)Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentialsV. Zaverkin, D. Holzmüller, H. Christiansen, F. Errica, F. Alesiani, M. Takamoto, M. Niepert, and J. Kästner. npj Computational Materials, (2024)Binding energies and sticking coefficients of H₂ on crystalline and amorphous CO iceG. Molpeceres, V. Zaverkin, N. Watanabe, and J. Kästner. Astron. Astrophys., (2021)

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