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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, Crawford TD, De Proft F, Dobson JF, Draxl C, Frauenheim T, Fromager E, Fuentealba P, Gagliardi L, Galli G, Gao J, Geerlings P, Gidopoulos N, Gill PMW, Gori-Giorgi P, Görling A, Gould T, Grimme S, Gritsenko O, Jensen HJA, Johnson ER, Jones RO, Kaupp M, Köster AM, Kronik L, Krylov AI, Kvaal S, Laestadius A, Levy M, Lewin M, Liu S, Loos PF, Maitra NT, Neese F, Perdew JP, Pernal K, Pernot P, Piecuch P, Rebolini E, Reining L, Romaniello P, Ruzsinszky A, Salahub DR, Scheffler M, Schwerdtfeger P, Staroverov VN, Sun J, Tellgren E, Tozer DJ, Trickey SB, Ullrich CA, Vela A, Vignale G, Wesolowski TA, Xu X, Yang W. Teale AM, et al. Among authors: draxl c. Phys Chem Chem Phys. 2022 Dec 7;24(47):28700-28781. doi: 10.1039/d2cp02827a. Phys Chem Chem Phys. 2022. PMID: 36269074 Free PMC article. Review.
Big data of materials science: critical role of the descriptor.
Ghiringhelli LM, Vybiral J, Levchenko SV, Draxl C, Scheffler M. Ghiringhelli LM, et al. Among authors: draxl c. Phys Rev Lett. 2015 Mar 13;114(10):105503. doi: 10.1103/PhysRevLett.114.105503. Epub 2015 Mar 10. Phys Rev Lett. 2015. PMID: 25815947
Rigamonti et al. Reply.
Rigamonti S, Botti S, Veniard V, Draxl C, Reining L, Sottile F. Rigamonti S, et al. Among authors: draxl c. Phys Rev Lett. 2016 Oct 7;117(15):159702. doi: 10.1103/PhysRevLett.117.159702. Epub 2016 Oct 7. Phys Rev Lett. 2016. PMID: 27768361 No abstract available.
FAIR data enabling new horizons for materials research.
Scheffler M, Aeschlimann M, Albrecht M, Bereau T, Bungartz HJ, Felser C, Greiner M, Groß A, Koch CT, Kremer K, Nagel WE, Scheidgen M, Wöll C, Draxl C. Scheffler M, et al. Among authors: draxl c. Nature. 2022 Apr;604(7907):635-642. doi: 10.1038/s41586-022-04501-x. Epub 2022 Apr 27. Nature. 2022. PMID: 35478233 Review.
49 results