Publications of F. Bonafé

Journal Article (5)

2022
Journal Article
Dynamical evolution of the Schottky barrier as a determinant contribution to electron–hole pair stabilization and photocatalysis of plasmon-induced hot carriers
M. Berdakin, G. Soldano, F. Bonafé, V. Liubov, B. Aradi, T. Frauenheimde, C. G. Sánchez
Nanoscale 14 (7), 2816–2825 (2022)
Journal Article
Fano Resonance and Incoherent Interlayer Excitons in Molecular van der Waals Heterostructures
C. R. Lien-Medrano, F. Bonafé, C. Y. Yam, C.-A. Palma, C. G. Sánchez, T. Frauenheim
Nano Letters 22 (3), 911–917 (2022)
2021
Journal Article
Quantitative sampling of atomic-scale electromagnetic waveforms
D. Peller, C. Roelcke, L. Z. Kastner, T. Buchner, A. Neef, J. Hayes, F. Bonafé, D. Sidler, M. Ruggenthaler, A. Rubio, R. Huber, J. Repp
Nature Photonics 15 (2), 143–147 (2021)
2020
Journal Article
A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations
F. Bonafé, B. Aradi, B. Hourahine, C. R. Medrano, F. J. Hernández, T. Frauenheim, C. G. Sánchez
Journal of Chemical Theory and Computation 16 (7), 4454–4469 (2020)
Journal Article
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, T. Frauenheim
The Journal of Chemical Physics 152 (12), 124101 (2020)

Working Paper (1)

2022
Working Paper
Fully Ab initio Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
(2022)

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