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Treffer Dokumente:

Erscheinungsdatum	Titel	Autor(en)
2021	A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al3Sc	Gupta, Ankit; Tas, Bengü; Korbmacher, Dominique; Dutta, Biswanath; Neitzel, Yulia; Grabowski, Blazej; Hickel, Tilmann; Esin, Vladimir; Divinski, Sergiy V.; Wilde, Gerhard; Neugebauer, Jörg
2021	A sodium bis(perfluoropinacol) borate-based electrolyte for stable, high-performance room temperature sodium-sulfur batteries based on sulfurized poly(acrylonitrile)	Murugan, Saravanakumar; Klostermann, Sina V.; Frey, Wolfgang; Kästner, Johannes; Buchmeiser, Michael R.
2022	Li5Sn, the most lithium-rich binary stannide : a combined experimental and computational study	Stelzer, Robert U.; Ikeda, Yuji; Srinivasan, Prashanth; Lehmann, Tanja S.; Grabowski, Blazej; Niewa, Rainer
2021	Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials	Gubaev, Konstantin; Ikeda, Yuji; Tasnádi, Ferenc; Neugebauer, Jörg; Shapeev, Alexander V.; Grabowski, Blazej; Körmann, Fritz
2021	Ab initio simulations of the surface free energy of TiN(001)	Forslund, Axel; Zhang, Xi; Grabowski, Blazej; Shapeev, Alexander V.; Ruban, Andrei V.
2020	Nonadiabatic atomic-like state stabilizing antiferromagnetism and Mott insulation in MnO	Krüger, Ekkehard
2021	High-level rovibrational calculations on ketenimine	Tschöpe, Martin; Schröder, Benjamin; Erfort, Sebastian; Rauhut, Guntram
2020	Purification and characterization of recombinant expressed apple allergen Mal d 1	Kaeswurm, Julia A. H.; Nestl, Bettina M.; Richter, Sven M.; Emperle, Max; Buchweitz, Maria
2020	Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni	Zhu, Li-Fang; Körmann, Fritz; Ruban, Andrei V.; Neugebauer, Jörg; Grabowski, Blazej
2018	Migration mechanisms of a faceted grain boundary	Hadian, Raheleh; Grabowski, Blazej; Finnis, Michael W.; Neugebauer, Jörg