Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach

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

Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules

G. Herzberg, S. Mrozowski · American Journal of Physics · 1951 · 3.8K citations

Natural Sciences, Physics, Molecular Physics +4

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

Arthur J. H. Wachters · The Journal of Chemical Physics · 1970 · 3.4K citations

Natural Sciences, Chemistry, Physics +13

NMR Basic principles and progress

Aksel A. Bothner · Journal of Magnetic Resonance (1969) · 1973 · 2.1K citations

Natural Sciences, Biophysics, Chemistry +11

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