ONIOM as an efficient tool for calculating NMR chemical shielding constants in large molecules

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

ONIOM:  A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(<i>t</i>-Bu)₃)₂ + H₂ Oxidative Addition

Mats Svensson, Stéphane Humbel, Robert D. J. Froese et al. · The Journal of Physical Chemistry · 1996 · 2K citations

Natural Sciences, Chemistry, Physics +17

Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts

The Journal of Chemical Physics · 1993 · 700 citations

Natural Sciences, Chemistry, Physics +13

The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for <i>n</i>-butane conformation and <i>S</i> <i>N</i>2 reaction: RCl+Cl−

Stéphane Humbel, Stefan Sieber, Keiji Morokuma · The Journal of Chemical Physics · 1996 · 671 citations

Natural Sciences, Chemistry, Physics +16

Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals

Chemical Physics Letters · 1992 · 480 citations

Natural Sciences, Chemistry, Physics +13