Publikationen

Publikationen

Zeitschriftenartikel (37)

2025
Zeitschriftenartikel
Picocavity-Enhanced Raman Spectroscopy of Physisorbed H2 and D2 Molecules
A. Shiotari, S. Liu, G. Trenins, T. Sugimoto, M. Wolf, M. Rossi, T. Kumagai
Physical Review Letters 134 (20), 206901 (2025)
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Zeitschriftenartikel
Probing water-electrified electrode interfaces: Insights from Au and Pd
G. M. Arvelos, M. Fernández-Serra, A. Rocha, L. A. Pedroza
The Journal of Chemical Physics 162 (9), 094707 (2025)
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Zeitschriftenartikel
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
M. Rossi, K. Rossi, A. M. Lewis, M. Salanne, A. Grisafi
The Journal of Physical Chemistry Letters 16 (9), 2326–2332 (2025)
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2024
Zeitschriftenartikel
Simulating nuclear dynamics with quantum effects
S. Hammes-Schiffer, N. Makri, M. Rossi
Electronic Structure 6 (4), 042501 (2024)
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Zeitschriftenartikel
Reliable quantification of uncertainties: the biggest challenge for data-centric materials modelling?
L. M. Ghiringhelli, M. Rossi
Modelling and Simulation in Materials Science and Engineering 32 (6), 13–15 (2024)
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Zeitschriftenartikel
Towards efficient and accurate input for data-driven materials science from large-scale all-electron density functional theory (DFT) simulations
S. Kokott, A. Marek, F. Merz, P. Karpov, C. Carbogno, M. Rossi, M. Rampp, V. Blum, M. Scheffler
Modelling and Simulation in Materials Science and Engineering 32 (6), 28–31 (2024)
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Zeitschriftenartikel
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
Y. Litman, V. Kapil, Y. M. Y. Feldman, D. Tisi, T. Begušić, K. Fidanyan, G. Fraux, J. Higer, M. Kellner, T. E. Li, E. S. Pós, E. Stocco, G. Trenins, B. Hirshberg, M. Rossi, M. Ceriotti
The Journal of Chemical Physics 161 (6), 062504 (2024)
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Zeitschriftenartikel
Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2
J. R. Simon, D. Maksimov, C. Lotze, P. Wiechers, J. P. G. Felipe, B. Kobin, J. Schwarz, S. Hecht, K. J. Franke, M. Rossi
Physical Review B 110 (4), 045407 (2024)
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Zeitschriftenartikel
Quantum rates in dissipative systems with spatially varying friction
O. Bridge, P. Lazzaroni, R. Martinazzo, M. Rossi, S. C. Althorpe, Y. Litman
The Journal of Chemical Physics 161 (2), 024110 (2024)
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Zeitschriftenartikel
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler, V. Blum
The Journal of Chemical Physics 161 (2), 024112 (2024)
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Zeitschriftenartikel
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
M. Jacobs, K. Fidanyan, M. Rossi, C. Cocchi
Electronic Structure 6 (2), 025006 (2024)
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Zeitschriftenartikel
Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
A. Schobert, J. Berges, E. G. C. P. van Loon, M. A. Sentef, S. Brener, M. Rossi, T. O. Wehling
SciPost Physics 16, 046 (2024)
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Zeitschriftenartikel
A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers
A. Akkoush, Y. Litman, M. Rossi
Physica Status Solidi A 221 (1), 2300180 (2024)
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Zeitschriftenartikel
On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene
A. Neef, M. Rossi, M. Wolf, R. Ernstorfer, H. Seiler
Physica Status Solidi A 221 (1), 2300304 (2024)
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2023
Zeitschriftenartikel
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
J. Leroux, A. Kotobi, K. Hirsch, T. Lau, C. Ortiz-Mahecha, D. Maksimov, R. Meißner, B. Oostenrijk, M. Rossi, K. Schubert, M. Timm, F. Trinter, I. Unger, V. Zamudio-Bayer, L. Schwob, S. Bari
Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023)
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Zeitschriftenartikel
The FHI-aims code: all-electron, ab initio materials simulations towards the exascale
V. Blum, M. Rossi, S. Kokott, M. Scheffler
Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)
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Zeitschriftenartikel
First-Principles 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
The Journal of Physical Chemistry Letters 14 (30), 6850–6859 (2023)
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Zeitschriftenartikel
Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density
A. Grisafi, A. Lewis, M. Rossi, M. Ceriotti
Journal of Chemical Theory and Computation 19 (14), 4335–4780 (2023)
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Zeitschriftenartikel
Predicting the electronic density response of condensed-phase systems to electric field perturbations
A. Lewis, P. Lazzaroni, M. Rossi
The Journal of Chemical Physics 159 (1), 014103 (2023)
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ZIP
Zeitschriftenartikel
Ab initio study of water dissociation on a charged Pd(111) surface
K. Fidanyan, G. Liu, M. Rossi
The Journal of Chemical Physics 158 (9), 094707 (2023)
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