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Updated: Jun 2, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids
Doris E Braun1, Panagiotis G Karamertzanis, Sarah L Price
1Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK. d.braun@ucl.ac.uk
Abstract:
A study of two dihydroxybenzoic acid isomers shows that computational methods can be used to predict hydrate formation, the compound:water ratio and hydrate crystal structures. The calculations also help identify a novel hydrate found in the solid form screening that validates this study.
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