article Open AccessTop 1% cited
DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate
Journal of Molecular Structure · 2020 · Vol. 1220 · pp. 128715–128715
Mohammad Abdul Mumit(Rajshahi University of Engineering and Technology)Tarun Kumar Pal✉(Rajshahi University of Engineering and Technology)Md. Ashraful Alam(Rajshahi University of Engineering and Technology)Md. Al‐Amin‐Al‐Azadul Islam(Rajshahi University of Engineering and Technology)Subrata Paul(University of Rajshahi)Md. Chanmiya Sheikh(Okayama University)
Synthesis and Characterization of Heterocyclic CompoundsSynthesis and biological activityNonlinear Optical Materials ResearchChemistryHOMO/LUMONatural bond orbitalDensity functional theoryMolecular orbitalComputational chemistryMoleculeReactivity (psychology)Absorption spectroscopyMolecular geometry
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References
Natural hybrid orbitals
Journal of the American Chemical Society · 1980 · 4,923 citations
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Physical review. B, Condensed matter · 1988 · 98,967 citations
Self-Consistent Equations Including Exchange and Correlation Effects
Physical Review · 1965 · 62,140 citations
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