Concepedia

Theoretical investigation of 5-(2-Acetoxyethyl)-6-methylpyrimidin-2,4-dione: Conformational study, NBO and NLO analysis, molecular structure and NMR spectra

Hacer Pir, Nergin Günay, Ömer Tamer, Davut Avcı, Yusuf Atalay

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 64 citations · 51 references

DOI

Concepts

References

51

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

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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 · 98.6K citations

, , +14

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.7K citations

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.7K citations

, , +17

Natural hybrid orbitals

J. P. Foster, Frank Weinhold · Journal of the American Chemical Society · 1980 · 4.9K citations

, , +16