Author

Mariana Rossi

2 papers indexed here

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Preprint Oct 2026

Electrochemical Molecular Dynamics within the Finite-Field Framework

Electrochemical processes at charged interfaces lie at the heart of modern technologies and their continued improvement depends on insights into the relevant atomistic processes. However, the necessary tools to impose constant-voltage conditions in molecular dynamics (MD) simulations typically directly target the elect...

K. Brezina, Ludwig J. V. Ahrens-Iwers, Mariana Rossi · 0 citations

Preprint Sep 2026

SALTED: a symmetry-adapted machine-learning program for predicting electron-densities in molecules and materials

SALTED provides an open-source Python package for machine learning the quantum-mechanical electron density in molecular and condensed-phase systems based on input atomic coordinates and species, based on a linear atom-centered decomposition of the electron density.

Zekun Lou, Alan M. Lewis, T. Bernhard et al. · 0 citations