Concepedia

An Empirical Proton NMR Shielding Equation for Alkenes Based on Ab Initio Calculations

Ned H. Martin, Noah W. Allen, Everett K. Minga, Sal T. Ingrassia, Justin D. Brown

Structural Chemistry · 1998 · 26 citations · 12 references

Concepts

Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistrySpectroscopyAb Initio MethodsDensity Functional TheoryHydrogen AtomMolecular Orbital TheoryAb Initio CalculationsAb Initio Few-body CalculationsAb Initio Molecular CalculationsProton ShieldingShielding Calculations

References

12

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

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

Natural Sciences, Chemistry, Nuclear Chemistry +5

Self-consistent perturbation theory of diamagnetism

R. Ditchfield · Molecular Physics · 1974 · 4.4K citations

Natural Sciences, Chemistry, Physics +13

Calculation of Nuclear Magnetic Resonance Spectra of Aromatic Hydrocarbons

C. E. Johnson, F. A. Bovey · The Journal of Chemical Physics · 1958 · 1.2K citations

Natural Sciences, Chemistry, Computational Chemistry +11

The Diamagnetic Anisotropy of Aromatic Molecules

Linus Pauling · The Journal of Chemical Physics · 1936 · 733 citations

Natural Sciences, Chemistry, Physics +11