Publications

Want to learn more about TREX? On this page, you can find our archive of informative publication materials: reports, deliverables, presentations and articles from experts within the TREX community speaking about various TREX related topics. All the public materials published by TREX partners are available on the TREX Zenodo Community.

Articles

Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning

Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld

https://doi.org/10.1021/acs.est.1c00885 https://doi.org/10.1021/acs.est.1c00885 ARXIV https://arxiv.org/abs/2101.07301
Articles

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld

https://doi.org/10.1038/s41467-021-24525-7 https://doi.org/10.1038/s41467-021-24525-7 ARXIV https://arxiv.org/abs/2102.02806