Author: Kersti Hermansson
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 the hydroxide ion, and their mysteries, the unique capabilities of theoretical calculations to provide new insights and sometimes even surpass experiments in accuracy, will be demonstrated.
Contributions, Sec. Nat. Math. Biotech. Sci., MASA, 38 (1), 2017, pp 17–26