Publikationen

2025

Zeitschriftenartikel

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)

Zeitschriftenartikel

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)

2025

Preprint

Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems

(2025)

Preprint

Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model

(2025)

Preprint

Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals

C. L. Box, R. J. Maurer, H. Shang, M. Scheffler, V. Blum, C. Carbogno, M. Rossi

(2025)

Preprint

Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach

C. Carbogno, N. Rybin, S. P. Jand, A. Akkoush, C. M. Acosta, Z. Yuan, M. Rossi

(2025)