Publications

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)

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pre-print

2024

Journal Article

Simulating nuclear dynamics with quantum effects

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

Electronic Structure 6 (4), 042501 (2024)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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Journal Article

First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images

Y. Litman, F. Bonafé, A. Akkoush, H. Appel, M. Rossi

The Journal of Physical Chemistry Letters 14 (30), 6850–6859 (2023)

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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)

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pre-print

Journal Article

Predicting the electronic density response of condensed-phase systems to electric field perturbations

A. Lewis, P. Lazzaroni, M. Rossi

The Journal of Chemical Physics 159 (1), 014103 (2023)

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ZIP

Journal Article

Ab initio study of water dissociation on a charged Pd(111) surface

K. Fidanyan, G. Liu, M. Rossi

The Journal of Chemical Physics 158 (9), 094707 (2023)

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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)

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