Multi-Scale Modelling of Water and Hydroxide in Solids and Solutions

Abstract

This report discusses some of the most pressing challenges that need to be overcome for computational condensed-matter chemistry to become fully accepted, at par with experiments. The prospects are rather bright. By means of a few examples, all connected to the bound water molecule and hydroxide ion, and their mysteries, the unique capabilities of theoretical calculations will be demonstrated. They provide new insights and details, and can even surpass experiments in accuracy.