Theoretical study on BTF-based cocrystals: effect of external electric field

Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study

“…The impact of external fields has attracted considerable research interest in the recent literature. 1–17 It is commonly believed that they can influence the structure, 18–21 reactivity, 22–25 and other electronic properties of a molecular system. 26–29 Earlier, we studied the behavior of chiral molecules in external fields and obtained similar results.…”

DFT study for effects of hydrostatic pressure on structure, interaction and mechanical properties of CL-20/BTF cocrystal

“…[21][22][23][24] This method has been successfully applied to investigate the properties of highenergy materials in harsh environments. [25][26][27][28][29][30] To the best of our knowledge, the effect of hydrostatic pressure on the structure and properties of CL-20/BTF cocrystals has not been studied so far. In this study, firstprinciples calculations based on density functional theory with local density approximation (LDA) are used to simulate CL20/BTF cocrystal in the pressure ranging from 0 to 100 GPa.…”

“…21–24 This method has been successfully applied to investigate the properties of high-energy materials in harsh environments. 25–30…”