Publikationen von M. Rossi

Rossi, M.; Rossi, K.; Lewis, A. M.; Salanne, M.; Grisafi, A.: Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model. The Journal of Physical Chemistry Letters 16 (9), S. 2326 - 2332 (2025)

Hammes-Schiffer, S.; Makri, N.; Rossi, M.: Simulating nuclear dynamics with quantum effects. Electronic Structure 6 (4), 042501 (2024)

Ghiringhelli, L. M.; Rossi, M.: Reliable quantification of uncertainties: the biggest challenge for data-centric materials modelling? Modelling and Simulation in Materials Science and Engineering 32 (6), S. 13 - 15 (2024)

Kokott, S.; Marek, A.; Merz, F.; Karpov, P.; Carbogno, C.; Rossi, M.; Rampp, M.; Blum, V.; Scheffler, M.: Towards efficient and accurate input for data-driven materials science from large-scale all-electron density functional theory (DFT) simulations. Modelling and Simulation in Materials Science and Engineering 32 (6), S. 28 - 31 (2024)

Litman, Y.; Kapil, V.; Feldman, Y. M. Y.; Tisi, D.; Begušić, T.; Fidanyan, K.; Fraux, G.; Higer, J.; Kellner, M.; Li, T. E. et al.; Pós, E. S.; Stocco, E.; Trenins, G.; Hirshberg, B.; Rossi, M.; Ceriotti, M.: i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations. The Journal of Chemical Physics 161 (6), 062504 (2024)

Simon, J. R.; Maksimov, D.; Lotze, C.; Wiechers, P.; Felipe, J. P. G.; Kobin, B.; Schwarz, J.; Hecht, S.; Franke, K. J.; Rossi, M.: Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS₂. Physical Review B 110 (4), 045407 (2024)

Bridge, O.; Lazzaroni, P.; Martinazzo, R.; Rossi, M.; Althorpe, S.C.; Litman, Y.: Quantum rates in dissipative systems with spatially varying friction. The Journal of Chemical Physics 161 (2), 024110 (2024)

Kokott, S.; Merz, F.; Yao, Y.; Carbogno, C.; Rossi, M.; Havu, V.; Rampp, M.; Scheffler, M.; Blum, V.: Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics 161 (2), 024112 (2024)

Jacobs, M.; Fidanyan, K.; Rossi, M.; Cocchi, C.: Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface. Electronic Structure 6 (2), 025006 (2024)

Schobert, A.; Berges, J.; van Loon, E. G. C. P.; Sentef, M. A.; Brener, S.; Rossi, M.; Wehling, T. O.: Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials. SciPost Physics 16, 046 (2024)

Akkoush, A.; Litman, Y.; Rossi, M.: A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX₂ (M = Mo, W; X = S, Se) Monolayers. Physica Status Solidi A 221 (1), 2300180 (2024)

Neef, A.; Rossi, M.; Wolf, M.; Ernstorfer, R.; Seiler, H.: On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene. Physica Status Solidi A 221 (1), 2300304 (2024)

Leroux, J.; Kotobi, A.; Hirsch, K.; Lau, T.; Ortiz-Mahecha, C.; Maksimov, D.; Meißner, R.; Oostenrijk, B.; Rossi, M.; Schubert, K. et al.; Timm, M.; Trinter, F.; Unger, I.; Zamudio-Bayer, V.; Schwob, L.; Bari, S.: Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy. Physical Chemistry Chemical Physics 25 (37), S. 25603 - 25618 (2023)

Blum, V.; Rossi, M.; Kokott, S.; Scheffler, M.: The FHI-aims code: all-electron, ab initio materials simulations towards the exascale. Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (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), S. 6850 - 6859 (2023)

Grisafi, A.; Lewis, A.; Rossi, M.; Ceriotti, M.: Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density. Journal of Chemical Theory and Computation 19 (14), S. 4335 - 4780 (2023)

Lewis, A.; Lazzaroni, P.; Rossi, M.: Predicting the electronic density response of condensed-phase systems to electric field perturbations. The Journal of Chemical Physics 159 (1), 014103 (2023)

Fidanyan, K.; Liu, G.; Rossi, M.: Ab initio study of water dissociation on a charged Pd(111) surface. The Journal of Chemical Physics 158 (9), 094707 (2023)

Kotobi, A.; Schwob, L.; Vonbun-Feldbauer, G. B.; Rossi, M.; Gasparotto, P.; Feiler, C.; Berden, G.; Oomens, J.; Oostenrijk, B.; Scuderi, D. et al.; Bari, S.; Meißner, R. H.: Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble. Communications Chemistry 6 (1), 46 (2023)

Christiansen, D.; Selig, M.; Rossi, M.; Knorr, A.: Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors. Physical Review B 107 (4), L041401 (2023)