Publications

Publications

Journal Article (31)

2024
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)
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)
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)
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)
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)
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)
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)
Journal Article
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)
2023
Journal Article
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)
Journal Article
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)
Journal Article
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), 6850–6859 (2023)
Journal Article
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)
Journal Article
Predicting the electronic density response of condensed-phase systems to electric field perturbations
The Journal of Chemical Physics 159 (1), 014103 (2023)
Journal Article
Ab initio study of water dissociation on a charged Pd(111) surface
The Journal of Chemical Physics 158 (9), 094707 (2023)
Journal Article
Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble
A. Kotobi, L. Schwob, G. B. Vonbun-Feldbauer, M. Rossi, P. Gasparotto, C. Feiler, G. Berden, J. Oomens, B. Oostenrijk, D. Scuderi, S. Bari, R. H. Meißner
Communications Chemistry 6 (1), 46 (2023)
Journal Article
Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors
D. Christiansen, M. Selig, M. Rossi, A. Knorr
Physical Review B 107 (4), L041401 (2023)
2022
Journal Article
Quantenmechanik und Molekulardynamik
Nachrichten aus der Chemie 70 (11), 58–62 (2022)
Journal Article
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi
The Journal of Chemical Physics 156 (19), 194106 (2022)
Journal Article
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi
The Journal of Chemical Physics 156 (19), 194107 (2022)
Journal Article
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation
B. Cirera, Y. Litman, C. Lin, A. Akkoush, A. Hammud, M. Wolf, M. Rossi, T. Kumagai
Nano Letters 22 (6), 2170–2176 (2022)
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