Concepedia

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

Mohammad Abdul Mumit, Tarun Kumar Pal, Md. Ashraful Alam, Md. Al‐Amin‐Al‐Azadul Islam, Subrata Paul, Md. Chanmiya Sheikh

Journal of Molecular Structure · 2020 · 455 citations · 48 references

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Concepts

References

48

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

Open Babel: An open chemical toolbox

Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics · 2011 · 11.1K citations · Full text

, , +9

Natural hybrid orbitals

J. P. Foster, Frank Weinhold · Journal of the American Chemical Society · 1980 · 5K citations

, , +10

Schiff Bases: A Versatile Pharmacophore

Anu Kajal, Suman Bala, Sunil Kamboj et al. · Journal of Catalysts · 2013 · 422 citations · Full text

, , +15