Publications
Journal Article (33)
2024
Journal Article
Reliable quantification of uncertainties: the biggest challenge for data-centric materials modelling? ,
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
M. Rossi, , ,
, , , , , Modelling and Simulation in Materials Science and Engineering 32 (6), 28–31 (2024)
Journal Article
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations , , , , ,
The Journal of Chemical Physics 161 (6), 062504 (2024)
Journal Article
Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2
D. Maksimov, , , , , , , , M. Rossi
, Physical Review B 110 (4), 045407 (2024)
Journal Article
Quantum rates in dissipative systems with spatially varying friction
P. Lazzaroni, , M. Rossi, ,
, The Journal of Chemical Physics 161 (2), 024110 (2024)
Journal Article
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
M. Rossi, , , ,
, , , , 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 ,
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
M. A. Sentef, , M. Rossi,
, , , 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
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
M. Rossi, , ,
, 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
D. Maksimov, , , M. Rossi, , , , , , ,
, , , , , Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023)
Journal Article
The FHI-aims code: all-electron, ab initio materials simulations towards the exascale
M. Rossi, ,
, 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
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
M. Rossi, , , , , , , ,
, , , Communications Chemistry 6 (1), 46 (2023)
Journal Article
Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors , ,
Physical Review B 107 (4), L041401 (2023)
2022
Journal Article
Quantenmechanik und Molekulardynamik
Nachrichten aus der Chemie 70 (11), 58–62 (2022)