Modeling through-space magnetic shielding over ethynyl, cyano, and nitro groups

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

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.8K citations

Natural Sciences, Chemistry, Nuclear Chemistry +5

Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe

Paul von Ragué Schleyer, Christoph Maerker, Alk Dransfeld et al. · Journal of the American Chemical Society · 1996 · 6.2K citations

Natural Sciences, Chemistry, Computational Chemistry +5

Self-consistent perturbation theory of diamagnetism

R. Ditchfield · Molecular Physics · 1974 · 4.4K citations

Natural Sciences, Chemistry, Physics +13