Charting the salt–cocrystal continuum of acid–base multicomponent crystals with hybrid density functional theory
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DOI: 10.1039/d4ce00903g
Abstract: The protonation state in acid–base multicomponent crystals is challenging to determine. An efficient procedure, leveraging modern implementations of hybrid density functional theory (DFT), is shown to efficiently identify the nature of such crystals. read more here.
Keywords: multicomponent crystals; hybrid density; base multicomponent; functional theory ... See more keywords