A scientific graphic

Publications

Journal Article (45)

2026
Journal Article
Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling
K. Brezina, Y. Litman, M. Rossi
ACS Nano 20 (7), 5550–5560 (2026)
MPG.PuRe
DOI
Journal Article
Investigating anharmonicities in polarization-orientation Raman spectra of acene crystals with machine learning
P. Lazzaroni, S. Sharma, M. Rossi
Physical Review B 113 (5), 054309 (2026)
MPG.PuRe
DOI
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 20 (2), 216–224 (2026)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
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)
MPG.PuRe
DOI
pre-print
supplementary-material
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
pre-print
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)
MPG.PuRe
DOI
pre-print
supplementary-material
2024
Journal Article
Simulating nuclear dynamics with quantum effects
S. Hammes-Schiffer, N. Makri, M. Rossi
Electronic Structure 6 (4), 042501 (2024)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
publisher-version
Journal Article
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)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
publisher-version
Journal Article
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
publisher-version
Web-View
Print Page
Open in new window
Estimated DIN-A4 page-width
Go to Editor View