Concepedia

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods

K. Bhavani, S. Renuga, S. Muthu, K. Narayanan

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 73 citations · 35 references

DOI

Concepts

References

35

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

Inhibition of Prostaglandin Synthesis as a Mechanism of Action for Aspirin-like Drugs

John R. Vane · Nature New Biology · 1971 · 8.6K citations

, , +8

Nonlinear Dielectric Polarization in Optical Media

D. A. Kleinman · Physical Review · 1962 · 2.4K citations

, , +13

Carbon-13 NMR spectroscopy

Hans‐Otto Kalinowski, Stefan Berger, S. Braun et al. · Analytica Chimica Acta · 1989 · 1K citations

, , +3

The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets

Peter M. W. Gill, Benny G. Johnson, John A. Pople et al. · Chemical Physics Letters · 1992 · 981 citations

, , +5