期刊
CHEMICAL COMMUNICATIONS
卷 47, 期 19, 页码 5443-5445出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cc10762c
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资金
- Austrian Science Fund (FWF) [J2897-N17]
- Control and Prediction of the Organic Solid State
- EPSRC [EP/F03573X/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F03573X/1] Funding Source: researchfish
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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