Concepedia
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 20 citations · 36 references
Natural SciencesSpectroscopySpectra-structure CorrelationOrganic ChemistryQuantum ChemistryChemistrySpectroscopic PropertyTheoretical Investigations
36
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
A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons
Kenichi Fukui, Teijiro Yonezawa, Haruo Shingu · The Journal of Chemical Physics · 1952 · 2.2K citations · Full text
Electron Density, Chemical Engineering, Engineering +13
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
Péter Pulay, Géza Fogarasi, Frank Pang et al. · Journal of the American Chemical Society · 1979 · 2.1K citations
Engineering, Chemical Analysis, Altmetric Attention Score +17
Spectroscopic Identification of Organic Compounds
Adel Μ. Awadallah · 2020 · 1.3K citations
Engineering, Natural Sciences, Spectroscopy +8