Henke Group
henkegroup.bsky.social
Home at the Dept. of Chemisty and Chemical Biology, TU Dortmund http://www.ccb.tu-dortmund.de/henke Functional porous materials, MOFs. Flexible, responsive, crystalline, amorphous, glassy...
👤 Joined on 23 December 2023
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- 23 Ara 2023, 16:24
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Now published with open access @natmater.nature.com. In addition to the preprint, we now show that the concept is not just applicable to ZIFs but also to carboxylate MOFs! doi.org/10.1038/s415...
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Congratulations @jbweiss-chem.bsky.social, @henkegroup.bsky.social and team to this amazing paper and for advancing MOF-glasses through glass chemical methode doi.org/10.1038/s415...
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I find this work very exciting, it addresses what I think is the giant elephant in the MLIP room: influence of our “ground truth” (DFT) on physical properties far down the computational workflow. We all know it exists, but very few studies actually investigate it.
Show Post“Influence of exchange–correlation functional on machine-learnt interatomic potentials accuracy: a systematic study in borosilicate glasses”, our latest study with Fengming Shi and Luca Brugnoli, now on @chemrxiv.org #chemsky #compchem doi.org/10.26434/che...
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