Relativistic effects in the one-bond spin-spin coupling constants involving selenium

Full four-component relativistic calculations of the one-bond77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides

(2014) Yury Yu. Rusakov et al.   MAGNETIC RESONANCE IN CHEMISTRY

First example of a high-level correlated calculation of the indirect spin–spin coupling constants involving tellurium: tellurophene and divinyl telluride

(2013) Yury Yu. Rusakov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Karplus dependence of spin–spin coupling constants revisited theoretically. Part 1: second-order double perturbation theory

(2013) Irina L. Rusakova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modern quantum chemical methods for calculating spin–spin coupling constants: theoretical basis and structural applications in chemistry

(2013) Yu Yu Rusakov et al.   RUSSIAN CHEMICAL REVIEWS

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn

(2011) Erik Donovan Hedegård et al.   Journal of Chemical Theory and Computation

Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

(2010) Patricio F. Provasi et al.   JOURNAL OF CHEMICAL PHYSICS