Publikationen

Publikationen

Zeitschriftenartikel (11)

2024
Zeitschriftenartikel
Simulating nuclear dynamics with quantum effects
S. Hammes-Schiffer, N. Makri, M. Rossi
Electronic Structure 6 (4), 042501 (2024)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
supplementary-material
publisher-version
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)
MPG.PuRe
DOI
supplementary-material
publisher-version

Preprint (3)

2024
Preprint
Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction
G. Trenins, M. Rossi
(2024)
MPG.PuRe
pre-print
Preprint
Frontier orbitals control dynamical disorder in molecular semiconductors
A. Neef, S. Hammer, Y. Yao, S. Sharma, S. Beaulieu, S. Dong, T. Pincelli, M. Frank, M. Wolf, M. Rossi, H. Oberhofer, L. Rettig, J. Pflaum, R. Ernstorfer
(2024)
MPG.PuRe
pre-print
Preprint
Picocavity-enhanced Raman spectroscopy of physisorbed H2 and D2 molecules
A. Shiotari, S. Liu, G. Trenins, T. Sugimoto, M. Wolf, M. Rossi, T. Kumagai
(2024)
MPG.PuRe
pre-print
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