Theoretical study of molecular nitrogen adsorption on Au clusters

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

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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

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 21.7K citations

Engineering, Computational Chemistry, Chemistry +16

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.5K citations

Transition Metal Chalcogenides, Electron Density, Electronic Excited State +15

Energy-adjustedab initio pseudopotentials for the second and third row transition elements

Dirk Andrae, U. H�u�ermann, Michael Dolg et al. · Theoretica Chimica Acta · 1990 · 8.4K citations

Transition Metal Chalcogenides, Engineering, Physics +8