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... Click to show full 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...
Keywords:
dynamic properties;
studies dynamic;
interactions dinitroimidazole;
intermolecular interactions;
properties intermolecular;
theoretical studies
Journal Title: CrystEngComm
Year Published: 2024
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Journal Title: CrystEngComm
Year Published: 2024
Link to full text (if available)
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recommendations!