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Plasmon-driven sub-picosecond breathing of metal nanoparticles.
Bonafé FP, Aradi B, Guan M, Douglas-Gallardo OA, Lian C, Meng S, Frauenheim T, Sánchez CG. Bonafé FP, et al. Among authors: frauenheim t. Nanoscale. 2017 Aug 31;9(34):12391-12397. doi: 10.1039/c7nr04536k. Nanoscale. 2017. PMID: 28829098
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
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: frauenheim t. 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: frauenheim t. 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.
235 results