Structural analyses of 4-benzoylpyridine thiosemicarbazone using NMR techniques and theoretical calculations

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

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P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.5K citations

Polarization Functions, Excited State Property, Engineering +9

Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

Engineering, Physics, Natural Sciences +7