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Multi-Scale modelling of water and hydroxide in solids and solutions
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2017 (English)In: Contributions, Section of Natural, Mathematical and Biotechnical Sciences, MASA, ISSN 1857-9027, Vol. 38, no 1, p. 17-26Article in journal (Refereed) Published
Abstract [en]

This report discusses some of the most pressing challenges that need to be overcome for computational con-densed-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.

Place, publisher, year, edition, pages
Macedonia, 2017. Vol. 38, no 1, p. 17-26
Keywords [en]
multi-scale modelling, condensed-matter chemistry, water molecule, hydroxide ion, solids, solutions
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-338342DOI: 10.20903/csnmbs.masa.2017.38.1.97OAI: oai:DiVA.org:uu-338342DiVA, id: diva2:1171932
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-17Bibliographically approved

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Hermansson, Kersti

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