Publications of F. Bonafé

Bonafé, F.; Albar, E. I.; Ohlmann, S. T.; Kosheleva, V.; Bustamante, C.; Troisi, F.; Rubio, A.; Appel, H.: Full minimal coupling Maxwell-TDDFT: An ab initio framework for light-matter interaction beyond the dipole approximation. Physical Review B 111 (8), 085114 (2025)

Heras, A. d. l.; Bonafé, F.; Hernández-García, C.; Rubio, A.; Neufeld, O.: Tunable Tesla-Scale Magnetic Attosecond Pulses through Ring-Current Gating. The Journal of Physical Chemistry Letters 14 (49), pp. 11160 - 11167 (2023)

Albar, E. I.; Bonafé, F.; Kosheleva, V.; Ohlmann, S. T.; Appel, H.; Rubio, A.: Time-resolved plasmon-assisted generation of optical-vortex pulses. Scientific Reports 13 (1), 14748 (2023)

Litman, Y.; Bonafé, F.; Akkoush, A.; Appel, H.; Rossi, M.: First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images. The Journal of Physical Chemistry Letters 14 (30), pp. 6850 - 6859 (2023)

Liu, S.; Bonafé, F.; Appel, H.; Rubio, A.; Wolf, M.; Kumagai, T.: Inelastic Light Scattering in the Vicinity of a Single-Atom Quantum Point Contact in a Plasmonic Picocavity. ACS Nano 17 (11), pp. 10172 - 10180 (2023)

Berdakin, M.; Soldano, G.; Bonafé, F.; Liubov, V.; Aradi, B.; Frauenheimde, T.; Sánchez, C. G.: Dynamical evolution of the Schottky barrier as a determinant contribution to electron–hole pair stabilization and photocatalysis of plasmon-induced hot carriers. Nanoscale 14 (7), pp. 2816 - 2825 (2022)

Lien-Medrano, C. R.; Bonafé, F.; Yam, C. Y.; Palma, C.-A.; Sánchez, C. G.; Frauenheim, T.: Fano Resonance and Incoherent Interlayer Excitons in Molecular van der Waals Heterostructures. Nano Letters 22 (3), pp. 911 - 917 (2022)

Peller, D.; Roelcke, C.; Kastner, L. Z.; Buchner, T.; Neef, A.; Hayes, J.; Bonafé, F.; Sidler, D.; Ruggenthaler, M.; Rubio, A. et al.; Huber, R.; Repp, J.: Quantitative sampling of atomic-scale electromagnetic waveforms. Nature Photonics 15 (2), pp. 143 - 147 (2021)

Bonafé, F.; Aradi, B.; Hourahine, B.; Medrano, C. R.; Hernández, F. J.; Frauenheim, T.; Sánchez, C. G.: A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations. Journal of Chemical Theory and Computation 16 (7), pp. 4454 - 4469 (2020)

Hourahine, B.; Aradi, B.; Blum, V.; Bonafé, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrică, T.; Dominguez, A. et al.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Kranz, J. J.; Köhler, C.; Kowalczyk, T.; Kubař, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Řezáč, J.; Sánchez, C. G.; Sternberg, M.; Stöhr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W.-z.; Frauenheim, T.: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics 152 (12), 124101 (2020)

Albar, E. I.; Kosheleva, V.; Appel, H.; Rubio, A.; Bonafé, F.: High Harmonic Generation with Orbital Angular Momentum Beams: Beyond-dipole Corrections. (2025)