Sandwich compounds have widespread applications in fields such as medicine, molecular
electronics, and pharmacology. This study is an attempt to design drug delivery by using a di …

In this work, crystallization of first-line antidiabetic drug MetforminChloride has been done by
slow evaporation method and the structure has been re-determined at 100K and the most …

In this study, geometrical structure, electronic and optical properties, electronic absorption
spectra, vibrational frequencies, thermodynamic properties, natural charge distribution and …

Theoretical investigations on the molecular geometry, vibrational and electronic
environment of (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one (APBPP) …

Accurate structure elucidation of biologically active molecules is crucial for designing and
developing new drugs, as well as for analyzing their pharmacological activity. In this study …

Density functional theory (DFT) was performed in order to predict the structural, chemical
descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin …

Abstract In this manuscript, Quantitative Mechanical Characterization In the structural and
vibrational properties of the Ferrocene we studied, drug Aciclovir and Ferrocene bonded …

The optimized molecular geometry, atomic Mulliken charges, harmonic vibrational
frequencies, thermodynamic properties, HOMO–LUMO and related molecular properties of 2 …

In this research, for the first time; graphyne is investigated as a carrier for delivery of
anticancer drug, daunorubicin. The effectiveness of graphyne as a carrier, is explored with …

In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …