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Formation of Helices in Graphene Nanoribbons under Torsion.
Nikiforov I, Hourahine B, Frauenheim T, Dumitrică T. Nikiforov I, et al. Among authors: frauenheim t. 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.
An efficient LDA+U based tight binding approach.
Sanna S, Hourahine B, Gallauner T, Frauenheim T. Sanna S, et al. Among authors: frauenheim t. 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
Self-interaction and strong correlation in DFTB.
Hourahine B, Sanna S, Aradi B, Köhler C, Niehaus T, Frauenheim T. Hourahine B, et al. Among authors: frauenheim t. 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
243 results