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Reactive hydrogenation of interstellar carbon monoxide ices. The viewpoint of machine learning-driven simulations
Juan Carlos del Valle, Johannes Kästner and Germán Molpeceres Monthly Notices of the Royal Astronomical Society 545(4) (2026) https://doi.org/10.1093/mnras/staf2114
The Effect of Weak Cosmic-ray Heating Events on the Desorption of H2
Olli Sipilä, Kedron Silsbee, Naomi Carbajal, Paola Caselli and Marco Padovani The Astrophysical Journal 989(1) 76 (2025) https://doi.org/10.3847/1538-4357/adec8f
Diffusive versus non-diffusive paths to interstellar hydrogen peroxide
Molecular mobility of extraterrestrial ices: surface diffusion in astrochemistry and planetary science
N. F. W. Ligterink, C. Walsh, H. M. Cuppen, M. N. Drozdovskaya, A. Ahmad, D. M. Benoit, J. T. Carder, A. Das, J. K. Díaz-Berríos, F. Dulieu, J. Heyl, A. Jardine, T. Lamberts, N. M. Mikkelsen and M. Tsuge Physical Chemistry Chemical Physics 27(37) 19630 (2025) https://doi.org/10.1039/D5CP02278A
Apax: A Flexible and Performant Framework for the Development of Machine-Learned Interatomic Potentials
Moritz R. Schäfer, Nico Segreto, Fabian Zills, Christian Holm and Johannes Kästner Journal of Chemical Information and Modeling 65(15) 8066 (2025) https://doi.org/10.1021/acs.jcim.5c01221
Gaseous methanol in cold environments: is thermal desorption from low binding energy sites the explanation?
Vittorio Bariosco, Lorenzo Tinacci, Stefano Pantaleone, Cecilia Ceccarelli, Albert Rimola and Piero Ugliengo Monthly Notices of the Royal Astronomical Society 539(1) 82 (2025) https://doi.org/10.1093/mnras/staf476
Christopher N. Shingledecker, Stefan Vogt-Geisse, Duncan V. Mifsud and Sergio Ioppolo 71 (2024) https://doi.org/10.1016/B978-0-32-391746-9.00011-0
Organic Chemistry in the H2-bearing, CO-rich Interstellar Ice Layer at Temperatures Relevant to Dense Cloud Interiors
Rafael Martín-Doménech, Alexander DelFranco, Karin I. Öberg and Mahesh Rajappan The Astrophysical Journal 962(2) 107 (2024) https://doi.org/10.3847/1538-4357/ad187e
Enhanced formation of interstellar complex organic molecules on carbon monoxide ice
Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
Brian C. Ferrari, Germán Molpeceres, Johannes Kästner, Yuri Aikawa, Marc van Hemert, Jörg Meyer and Thanja Lamberts ACS Earth and Space Chemistry 7(7) 1423 (2023) https://doi.org/10.1021/acsearthspacechem.3c00086
Performance of two complementary machine-learned potentials in modelling chemically complex systems
Konstantin Gubaev, Viktor Zaverkin, Prashanth Srinivasan, Andrew Ian Duff, Johannes Kästner and Blazej Grabowski npj Computational Materials 9(1) (2023) https://doi.org/10.1038/s41524-023-01073-w
Predicting properties of periodic systems from cluster data: A case study of liquid water
Viktor Zaverkin, David Holzmüller, Robin Schuldt and Johannes Kästner The Journal of Chemical Physics 156(11) (2022) https://doi.org/10.1063/5.0078983
Desorption of organic molecules from interstellar ices, combining experiments and computer simulations: Acetaldehyde as a case study
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
Viktor Zaverkin, Julia Netz, Fabian Zills, Andreas Köhn and Johannes Kästner Journal of Chemical Theory and Computation 18(1) 1 (2022) https://doi.org/10.1021/acs.jctc.1c00853
Predicting binding energies of astrochemically relevant molecules via machine learning