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Page 1
Self-interaction and strong correlation in DFTB.
Hourahine B, Sanna S, Aradi B, Köhler C, Niehaus T, Frauenheim T. Hourahine B, et al. J Phys Chem A. 2007 Jul 5;111(26):5671-7. doi: 10.1021/jp070173b. Epub 2007 Jun 7. J Phys Chem A. 2007. PMID: 17552499
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. J Chem Phys. 2020 Mar 31;152(12):124101. doi: 10.1063/1.5143190. J Chem Phys. 2020. PMID: 32241125 Free article.
A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron-Nuclear Dynamics and Pump-Probe Spectroscopy Simulations.
Bonafé FP, Aradi B, Hourahine B, Medrano CR, Hernández FJ, Frauenheim T, Sánchez CG. Bonafé FP, et al. Among authors: hourahine b. J Chem Theory Comput. 2020 Jul 14;16(7):4454-4469. doi: 10.1021/acs.jctc.9b01217. Epub 2020 Jun 23. J Chem Theory Comput. 2020. PMID: 32511909 Free article.
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. J Chem Phys. 2022 Jul 21;157(3):039901. doi: 10.1063/5.0103026. J Chem Phys. 2022. PMID: 35868926 No abstract available.
An efficient LDA+U based tight binding approach.
Sanna S, Hourahine B, Gallauner T, Frauenheim T. Sanna S, et al. Among authors: hourahine b. J Phys Chem A. 2007 Jul 5;111(26):5665-70. doi: 10.1021/jp0701237. Epub 2007 Apr 7. J Phys Chem A. 2007. PMID: 17417827
Formation of Helices in Graphene Nanoribbons under Torsion.
Nikiforov I, Hourahine B, Frauenheim T, Dumitrică T. Nikiforov I, et al. Among authors: hourahine b. J Phys Chem Lett. 2014 Dec 4;5(23):4083-7. doi: 10.1021/jz501837r. Epub 2014 Nov 14. J Phys Chem Lett. 2014. PMID: 26278936 Free article.
32 results