Publications of F. Bonafé

All genres

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)

MPG.PuRe

DOI

supplementary-material

pre-print

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)

MPG.PuRe

DOI

supplementary-material

pre-print

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)

MPG.PuRe

DOI

Full

ZIP

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)

MPG.PuRe

DOI

supplementary-material

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)

MPG.PuRe

DOI

publisher-version

supplementary-material

ZIP

Working Paper (1)

2022

Working Paper

Fully Ab initio Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images

Y. Litman, F. Bonafé, A. Akkoush, H. Appel, M. Rossi

(2022)

MPG.PuRe

pre-print