P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

The interest in density-functional theory DFT has increased steadily since Hohenberg and
Kohn1 provided its theoretical justification and Kohn and Sham2 its practical formulation for …

We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …

The hydrogen-bridged disilyl cation 6 with an 1, 8-naphthalenediyl backbone was
synthesized and was characterized by NMR spectroscopy and X-ray crystallography …

The previously proposed polarization-consistent basis sets, optimized for density functional
calculations, are evaluated for calculating indirect nuclear spin− spin coupling constants …

A quasi-relativistic implementation of NMR indirect spin–spin coupling constants is
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …