On the choice of optimal protocol for calculation of 13C and 15N NMR isotropic chemical shifts in nitramine systems

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

Natural Sciences, Chemistry, Physics +17

Self-consistent perturbation theory of diamagnetism

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

Natural Sciences, Chemistry, Physics +13

Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries

Benedetta Mennucci, Jacopo Tomasi · The Journal of Chemical Physics · 1997 · 2.8K citations

Natural Sciences, Chemistry, Physics +14

A comparison of models for calculating nuclear magnetic resonance shielding tensors

James R. Cheeseman, Gary W. Trucks, Todd A. Keith et al. · The Journal of Chemical Physics · 1996 · 2.3K citations

Natural Sciences, Chemistry, Physics +10

Calculation of magnetic response properties using a continuous set of gauge transformations

Todd A. Keith, Richard F. W. Bader · Chemical Physics Letters · 1993 · 959 citations

Natural Sciences, Physics, Computational Physics +12