Density Functional Theory (DFT) Studies of C1and C2Hydrocarbons Species on Pt Clusters

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

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

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

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.3K citations

Electron Density, Innermost Core Electron, Outer Core Orbitals +12

Thermochemical kinetics

D.P. · Journal of Molecular Structure · 1970 · 3.6K citations

The chemical thermodynamics of organic compounds

Jenny Cox · The Journal of Chemical Thermodynamics · 1970 · 1.7K citations

Chemical Thermodynamics, Engineering, Organic Chemistry +4