Publications

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

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

pre-print

2024

Journal Article

Simulating nuclear dynamics with quantum effects

S. Hammes-Schiffer, N. Makri, M. Rossi

Electronic Structure 6 (4), 042501 (2024)

MPG.PuRe

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

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

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

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

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

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

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

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

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)

MPG.PuRe

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)

MPG.PuRe

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)

MPG.PuRe

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)

MPG.PuRe