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Simulation of Impulsive Vibrational Spectroscopy.
Hernández FJ, Bonafé FP, Aradi B, Frauenheim T, Sánchez CG. Hernández FJ, et al. Among authors: frauenheim t. 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
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
SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.
Fihey A, Hettich C, Touzeau J, Maurel F, Perrier A, Köhler C, Aradi B, Frauenheim T. Fihey A, et al. Among authors: frauenheim t. J Comput Chem. 2015 Oct 15;36(27):2075-87. doi: 10.1002/jcc.24046. Epub 2015 Aug 17. J Comput Chem. 2015. PMID: 26280464
Parametrization of the SCC-DFTB Method for Halogens.
Kubař T, Bodrog Z, Gaus M, Köhler C, Aradi B, Frauenheim T, Elstner M. Kubař T, et al. Among authors: frauenheim t. J Chem Theory Comput. 2013 Jul 9;9(7):2939-49. doi: 10.1021/ct4001922. Epub 2013 Jun 12. J Chem Theory Comput. 2013. PMID: 26583977
235 results