Skip to content

README.md

Latest commit

 

History

History
13 lines (10 loc) · 579 Bytes

README.md

File metadata and controls

13 lines (10 loc) · 579 Bytes

Supplementary data for a paper on NaCl dissolution in water

This repository contains supplementary data supporting the findings of the paper:

"Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water" Niamh O'Neill, Christoph Schran, Stephen J. Cox and Angelos Michaelides arXiv 2022

Contents

  • model: All parameters of the C-NNP model trained at revPBE-D3 level of theory for NaCl in water
  • input/nvt.inp: Example input file for running NVT CP2K simulations using the C-NNP model including the Coulomb baseline