Concepedia

Experimental and theoretical (FT-IR, FT-Raman, UV–vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory

Amit Kumar, Vipin Deval, Poonam Tandon, Archana Gupta, E. Deepak D’Silva

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 95 citations · 51 references

Concepts

Optical MaterialsEngineeringNonlinear OpticsOptical PropertiesSpectroscopyNatural SciencesApplied PhysicsNon-linear OpticOptical SpectroscopyNon-linear Optical MaterialSpectroscopic AnalysisQuantum ChemistryChemistryOptical CharacterizationSpectroscopic PropertyMolecular SpectroscopySpectroscopic Method

References

51

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

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

Electron Density, Chemical Thermodynamics, Engineering +13

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

Electron Density, Gradient Expansions, Engineering +14

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

Quantum Dynamic, Dynamic Equilibrium, Engineering +16

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 22.5K citations

Vibrational Absorption, Engineering, Altmetric Attention Score +16

Density-functional theory of atoms and molecules

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

Engineering, Physics, Natural Sciences +7