NMR chemical shifts of dilute 1H in inorganic solids

The influence of polarization functions on molecular orbital hydrogenation energies

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

Polarization Functions, Excited State Property, Engineering +9

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

R. Ditchfield, Warren J. Hehre, John A. Pople · The Journal of Chemical Physics · 1971 · 10.4K citations

Extended Basis Set, Engineering, Theoretical Inorganic Chemistry +23

Self-consistent perturbation theory of diamagnetism

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

Spintronics, Nuclear Magnetic Shielding, Engineering +15

Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation

Warren J. Hehre, R. Ditchfield, Leo Radom et al. · Journal of the American Chemical Society · 1970 · 905 citations

Organic Compounds, Molecular Sciences, Engineering +13

Dodecatungstophosphoric acid hexahydrate, (H5O2+)3(PW12O403−). The true structure of Keggin's `pentahydrate' from single-crystal X-ray and neutron diffraction data

G. M. Brown, M. R. Noe-Spirlet, W. R. Busing et al. · Acta Crystallographica Section B · 1977 · 507 citations

X-ray Crystallography, Inorganic Chemistry, Crystal Structure +9