Concepedia

Quantum chemical study of p-toluenesulfonic acid, p-toluenesulfonate anion and the water–p-toluenesulfonic acid complex. Comparison with experimental spectroscopic data

Ljupčo Pejov, M. Ristova, Bojan Šoptrajanov

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2011 · 45 citations · 31 references

Concepts

Chemical EngineeringMolecular SpectroscopyEngineeringChemical MeasurementNatural SciencesWater–p-toluenesulfonic Acid ComplexPhysical ChemistryOrganic ChemistryQuantum ChemistryChemistryQuantum Chemical StudySpectra-structure CorrelationP-toluenesulfonic Acid

References

31

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

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.7K citations

Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.6K citations

Spectral Theory, Engineering, Scaling Factors +16