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Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)].
Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, Jakowski J, Kranz JJ, Köhler C, Kowalczyk T, Kubař T, Lee IS, Lutsker V, Maurer RJ, Min SK, Mitchell I, Negre C, Niehaus TA, Niklasson AMN, Page AJ, Pecchia A, Penazzi G, Persson MP, Řezáč J, Sánchez CG, Sternberg M, Stöhr M, Stuckenberg F, Tkatchenko A, Yu VW, Frauenheim T. Hourahine B, et al. Among authors: bonafe f. J Chem Phys. 2022 Jul 21;157(3):039901. doi: 10.1063/5.0103026. J Chem Phys. 2022. PMID: 35868926 No abstract available.
A theoretical study of the optical properties of nanostructured TiO2.
Fuertes VC, Negre CF, Oviedo MB, Bonafé FP, Oliva FY, Sánchez CG. Fuertes VC, et al. Among authors: bonafe fp. J Phys Condens Matter. 2013 Mar 20;25(11):115304. doi: 10.1088/0953-8984/25/11/115304. Epub 2013 Feb 14. J Phys Condens Matter. 2013. PMID: 23406993
Simulation of Impulsive Vibrational Spectroscopy.
Hernández FJ, Bonafé FP, Aradi B, Frauenheim T, Sánchez CG. Hernández FJ, et al. J Phys Chem A. 2019 Mar 14;123(10):2065-2072. doi: 10.1021/acs.jpca.9b00307. Epub 2019 Feb 28. J Phys Chem A. 2019. PMID: 30767532
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.
Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, Kranz JJ, Köhler C, Kowalczyk T, Kubař T, Lee IS, Lutsker V, Maurer RJ, Min SK, Mitchell I, Negre C, Niehaus TA, Niklasson AMN, Page AJ, Pecchia A, Penazzi G, Persson MP, Řezáč J, Sánchez CG, Sternberg M, Stöhr M, Stuckenberg F, Tkatchenko A, Yu VW, Frauenheim T. Hourahine B, et al. Among authors: bonafe f. J Chem Phys. 2020 Mar 31;152(12):124101. doi: 10.1063/1.5143190. J Chem Phys. 2020. PMID: 32241125 Free article.
70 results