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When Density Functional Approximations Meet Iron Oxides.
Meng Y, Liu XW, Huo CF, Guo WP, Cao DB, Peng Q, Dearden A, Gonze X, Yang Y, Wang J, Jiao H, Li Y, Wen XD. Meng Y, et al. Among authors: gonze x. J Chem Theory Comput. 2016 Oct 11;12(10):5132-5144. doi: 10.1021/acs.jctc.6b00640. Epub 2016 Sep 3. J Chem Theory Comput. 2016. PMID: 27532639
Sr-Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22.
Semenok DV, Chen W, Huang X, Zhou D, Kruglov IA, Mazitov AB, Galasso M, Tantardini C, Gonze X, Kvashnin AG, Oganov AR, Cui T. Semenok DV, et al. Among authors: gonze x. Adv Mater. 2022 Jul;34(27):e2200924. doi: 10.1002/adma.202200924. Epub 2022 Jun 3. Adv Mater. 2022. PMID: 35451134
Electronic Properties of Functionalized Diamanes for Field-Emission Displays.
Tantardini C, Kvashnin AG, Azizi M, Gonze X, Gatti C, Altalhi T, Yakobson BI. Tantardini C, et al. Among authors: gonze x. ACS Appl Mater Interfaces. 2023 Mar 29;15(12):16317-16326. doi: 10.1021/acsami.3c01536. Epub 2023 Mar 16. ACS Appl Mater Interfaces. 2023. PMID: 36926821 Free PMC article.
Reproducibility in density functional theory calculations of solids.
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S. Lejaeghere K, et al. Among authors: gonze x. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. Science. 2016. PMID: 27013736 Free article.
61 results