Theoretical studies on dynamic properties and intermolecular interactions of 2,4-dinitroimidazole crystals with different impurity defects
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DOI: 10.1039/d3ce01307c
Abstract: Density functional tight binding (DFTB) method and DFTB-based molecular dynamics (DFTB-MD) simulations were used to study the structure, intermolecular interactions, and dynamic properties of 2,4-dinitroimidazole (2,4-DNI) crystals doped with different... read more here.
Keywords: dynamic properties; studies dynamic; interactions dinitroimidazole; intermolecular interactions ... See more keywords