Publications of F. Bonafé

B. Hourahine, M. Berdakin, J. A. Bich, F. Bonafé, C. Camacho, Q. Cui, M. Y. Deshaye, G. Díaz Mirón, S. Ehlert, M. Elstner, T. Frauenheim, N. Goldman, R. A. González León, T. van der Heide, S. Irle, T. Kowalczyk, Kubař T., I. S. Lee, C. R. Lien-Medrano, A. Maryewski, T. Melson, S. K. Min, T. Niehaus, A. M. N. Niklasson, A. Pecchia, K. Reuter, C. G. Sánchez, C. Scheurer, M. A. Sentef, P. V. Stishenko, V. Q. Vuong, and B. Aradi, Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations, The Journal of Physical Chemistry A 129 (24), 5373–5390 (2025).

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

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

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

Y. Litman, F. Bonafé, A. Akkoush, H. Appel, and M. Rossi, 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), 6850–6859 (2023).

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

M. Berdakin, G. Soldano, F. Bonafé, V. Liubov, B. Aradi, T. Frauenheimde, and C. G. Sánchez, 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), 2816–2825 (2022).

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

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

F. Bonafé, B. Aradi, B. Hourahine, C. R. Medrano, F. J. Hernández, T. Frauenheim, and C. G. Sánchez, 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), 4454–4469 (2020).

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, and T. Frauenheim, DFTB+, a software package for efficient approximate density functional theory based atomistic simulations, The Journal of Chemical Physics 152 (12), 124101 (2020).

E. I. Albar, V. Kosheleva, H. Appel, A. Rubio, and F. Bonafé, High Harmonic Generation with Orbital Angular Momentum Beams: Beyond-dipole Corrections. 19-Mar-2025.