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Journal Article (43)

2025
Journal Article
Vibrational spectra of materials and molecules from partially adiabatic elevated-temperature centroid molecular dynamics
J. Castro, G. Trenins, V. Kapil, M. Rossi
The Journal of Chemical Physics 163 (20), 204102 (2025)
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Accurate machine learning interatomic potentials for polyacene molecular crystals: application to single molecule host-guest systems
B. Gurlek, S. Sharma, P. Lazzaroni, A. Rubio, M. Rossi
Npj Computational Materials 11 (1), 318 (2025)
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Journal Article
Electric-field driven nuclear dynamics of liquids and solids from a multi-valued machine-learned dipolar model
E. Stocco, C. Carbogno, M. Rossi
Npj Computational Materials 11 (1), 304 (2025)
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Hexagonal ice density dependence on interatomic distance changes due to nuclear quantum effects
L. T. S. de Miranda, M. S. Gomes-Filho, M. Rossi, L. S. Pedroza, A. Rocha
The Journal of Chemical Physics 163 (9), 094503 (2025)
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Journal Article
Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction
G. Trenins, M. Rossi
Physical Review Letters 134 (22), 226201 (2025)
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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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Journal Article
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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Journal Article
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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Journal Article
Multi-plateau high-harmonic generation in liquids driven by off-site recombination
A. Mondal, O. Neufeld, T. Balčiūnas, B. Waser, S. Müller, M. Rossi, Z. Yin, A. Rubio, N. Tancogne-Dejean, H. J. Wörner
Nature Photonics (2025)
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2024
Journal Article
Simulating nuclear dynamics with quantum effects
S. Hammes-Schiffer, N. Makri, M. Rossi
Electronic Structure 6 (4), 042501 (2024)
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Journal Article
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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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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Journal Article
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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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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Journal Article
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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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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Journal Article
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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Journal Article
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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Journal Article
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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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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