Air-water interface configurations

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Giuseppe Cassone, Gabriele Amante
DOI: 10.5281/zenodo.18242662
Cited by: 0

Abstract

1000 configurations from MB-pol molecular dynamics of 256 H2O molecules at the air-water boundaries and the CP2K input file for the single-point calculations at the SCAN DFT level

Fields of Study & Subjects

Advanced Chemical Physics Studies Spectroscopy and Quantum Chemical Studies Advanced Physical and Chemical Molecular Interactions

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
14 January 2026
Document type
Dataset