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Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles.
Lindenthal L, Ruh T, Rameshan R, Summerer H, Nenning A, Herzig C, Löffler S, Limbeck A, Opitz AK, Blaha P, Rameshan C. Lindenthal L, et al. Among authors: blaha p. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Dec 1;76(Pt 6):1055-1070. doi: 10.1107/S2052520620013475. Epub 2020 Nov 14. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020. PMID: 33289717
Atomic-Scale Structure of the Hematite α-Fe2O3(11̅02) "R-Cut" Surface.
Kraushofer F, Jakub Z, Bichler M, Hulva J, Drmota P, Weinold M, Schmid M, Setvin M, Diebold U, Blaha P, Parkinson GS. Kraushofer F, et al. Among authors: blaha p. J Phys Chem C Nanomater Interfaces. 2018 Jan 25;122(3):1657-1669. doi: 10.1021/acs.jpcc.7b10515. Epub 2017 Dec 8. J Phys Chem C Nanomater Interfaces. 2018. PMID: 29492182 Free PMC article.
CO Adsorption and Disproportionation on Smooth and Defect-Rich Ir(111).
Li X, Haunold T, Werkovits S, Marks LD, Blaha P, Rupprechter G. Li X, et al. Among authors: blaha p. J Phys Chem C Nanomater Interfaces. 2022 Apr 21;126(15):6578-6589. doi: 10.1021/acs.jpcc.2c01141. Epub 2022 Apr 8. J Phys Chem C Nanomater Interfaces. 2022. PMID: 35493699 Free PMC article.
NMR Shielding in Metals Using the Augmented Plane Wave Method.
Laskowski R, Blaha P. Laskowski R, et al. Among authors: blaha p. J Phys Chem C Nanomater Interfaces. 2015 Aug 20;119(33):19390-19396. doi: 10.1021/acs.jpcc.5b05947. Epub 2015 Jul 29. J Phys Chem C Nanomater Interfaces. 2015. PMID: 26322148 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: blaha p. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. Science. 2016. PMID: 27013736 Free article.
144 results