Dissociation energy for O2 release from gas-phase iron oxide clusters measured by temperature-programmed desorption experiments

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

Natural Sciences, Chemistry, Physics +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 · 100.1K citations

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Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.8K citations

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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.7K citations

Natural Sciences, Chemistry, Physics +13

Gaussian basis sets for molecular calculations. The representation of 3<i>d</i> orbitals in transition-metal atoms

P. Jeffrey Hay · The Journal of Chemical Physics · 1977 · 2K citations

Natural Sciences, Chemistry, Physics +14