Concepedia

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione by density functional methods

R. RENJITH, Y. Sheena Mary, C. Yohannan Panicker, Hema Tresa Varghese, M. Pakosinska-Parys, Christian Van Alsenoy, T.K. Manojkumar

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 24 citations · 66 references

DOI

Concepts

References

66

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

Spectrometric identification of organic compounds

Robert M. Silverstein, G. Clayton Bassler · Journal of Chemical Education · 1962 · 14.3K citations

, , +12

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

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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 · 6.8K citations

, , +5

Introduction to infrared and Raman spectroscopy

Upali A. Jayasooriya · Spectrochimica Acta Part A Molecular Spectroscopy · 1991 · 3K citations

, , +12