Lanthanide organic frameworks geometry prediction accuracies of quantum chemical calculations
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DOI: 10.1016/j.molstruc.2019.01.079
Abstract: Abstract Semiempirical methods emerge as good candidates for solid-state calculation of molecules with hundreds up to a few thousand atoms, as the use of methods considered more accurate such as DFT demands high computational cost… read more here.
Keywords: sparkle; organic frameworks; quantum chemical; geometry ... See more keywords