Concepedia

Spectral, structural and theoretical studies of α‒methyl trans cinnamaldehyde semicarbazone

S.R. Saritha, L. Anitha, S.R. Layana, M.R. Sudarsanakumar, I. Hubert Joe, D. Manimaran, V.L. Siji

Journal of Molecular Structure · 2019 · 10 citations · 38 references

Concepts

Natural SciencesChemistryMedicinal ChemistryComputational ChemistrySpectroscopyStructure-activity RelationshipsAb Initio MethodsMolecular Orbital TheoryMolecular StructureMolecular SymmetryStructural ElucidationVibrational StructureAldehydesSpectroscopic Characterization Of IntermediatesStructural Elucidation From SpectraVibrational Band Structure

References

38

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

Natural Sciences, Chemistry, Physics +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 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

Crystal structure refinement with<i>SHELXL</i>

George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry · 2014 · 42.5K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16

Frontier Orbitals and Organic Chemical Reactions

Journal of Molecular Structure · 1979 · 3.4K citations

Natural Sciences, Chemistry, Organic Chemistry +13