Concepedia

Quantum-mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR'S). pKA-values of phenols and aromatic and aliphatic carboxylic acids

Christoph Gruber, Volker Buß

Chemosphere · 1989 · 77 citations · 18 references

Concepts

Natural SciencesChemistryMedicinal ChemistryComputational ChemistryStructure-activity RelationshipsTheoretical ChemistryMolecular DescriptorsMolecular ModelingMolecular Orbital TheoryMolecular Quantum MechanicsMolecular StructureQuantitative Structure-activity RelationshipsAliphatic Carboxylic AcidsAromatic Carboxylic AcidsChemical Structure-activity RelationshipsQuantitative Structure - Property Relationship ModelingQuantitative Structure-property Relationship ModelsQuantum Chemical DescriptorsStructure-activity Relationship Modeling

References

18

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy et al. · Journal of the American Chemical Society · 1985 · 13.1K citations

Natural Sciences, Chemistry, Physics +10

Ab initio molecular orbital theory

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

Natural Sciences, Chemistry, Computational Chemistry +5

Ground states of molecules. 38. The MNDO method. Approximations and parameters

Michael J. S. Dewar, Walter Thiel · Journal of the American Chemical Society · 1977 · 5.1K citations

Natural Sciences, Chemistry, Computational Chemistry +5

An Extended Hückel Theory. I. Hydrocarbons

Roald Hoffmann · The Journal of Chemical Physics · 1963 · 4.6K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Ab initio molecular orbital theory

J.N. Murrell · Journal of Organometallic Chemistry · 1986 · 2.2K citations

Natural Sciences, Chemistry, Computational Chemistry +5