Concepedia

A combined experimental and quantum chemical (DFT and AIM) study on molecular structure, spectroscopic properties, NBO and multiple interaction analysis in a novel ethyl 4-[2-(carbamoyl)hydrazinylidene]-3,5-dimethyl-1H-pyrrole-2-carboxylate and its dimer

R.N. Singh, Amit Kumar, R.K. Tiwari, Poonam Rawat, V.P. Gupta

Journal of Molecular Structure · 2012 · 96 citations · 54 references

DOI

Concepts

References

54

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

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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Spectrometric identification of organic compounds

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Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

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