Publications of M. Rossi
All genres
Journal Article (35)
2025
Journal Article
M. Rossi, , , , and , Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model, The Journal of Physical Chemistry Letters 16 (9), 2326–2332 (2025).
2024
Journal Article
, , and M. Rossi, Simulating nuclear dynamics with quantum effects, Electronic Structure 6 (4), 042501 (2024).
Journal Article
and M. Rossi, 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
, , , , , M. Rossi, , , and , Towards efficient and accurate input for data-driven materials science from large-scale all-electron density functional theory (DFT) simulations, Modelling and Simulation in Materials Science and Engineering 32 (6), 28–31 (2024).
Journal Article
, , , , , K. Fidanyan, , , , , E. S. Pós, E. Stocco, G. Trenins, , M. Rossi, and , i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations, The Journal of Chemical Physics 161 (6), 062504 (2024).
Journal Article
, D. Maksimov, , , , , , , , and M. Rossi, Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2, Physical Review B 110 (4), 045407 (2024).
Journal Article
, P. Lazzaroni, , M. Rossi, , and , Quantum rates in dissipative systems with spatially varying friction, The Journal of Chemical Physics 161 (2), 024110 (2024).
Journal Article
, , , , M. Rossi, , , , and , Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms, The Journal of Chemical Physics 161 (2), 024112 (2024).
Journal Article
, K. Fidanyan, M. Rossi, and , Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface, Electronic Structure 6 (2), 025006 (2024).
Journal Article
, , , M. A. Sentef, , M. Rossi, and , Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials, SciPost Physics 16, 046 (2024).
Journal Article
A. Akkoush, , and M. Rossi, 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
, M. Rossi, , , and , On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene, Physica Status Solidi A 221 (1), 2300304 (2024).
2023
Journal Article
, , , , , D. Maksimov, , , M. Rossi, , , , , , , and , Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy, Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023).
Journal Article
, M. Rossi, , and , The FHI-aims code: all-electron, ab initio materials simulations towards the exascale, Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023).
Journal Article
Y. Litman, F. Bonafé, A. Akkoush, H. Appel, and M. Rossi, 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
A. Lewis, P. Lazzaroni, and M. Rossi, Predicting the electronic density response of condensed-phase systems to electric field perturbations, The Journal of Chemical Physics 159 (1), 014103 (2023).
Journal Article
K. Fidanyan, , and M. Rossi, Ab initio study of water dissociation on a charged Pd(111) surface, The Journal of Chemical Physics 158 (9), 094707 (2023).
Journal Article
, , , M. Rossi, , , , , , , , and , Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble, Communications Chemistry 6 (1), 46 (2023).
Journal Article
, , M. Rossi, and , Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors, Physical Review B 107 (4), L041401 (2023).