This chapter discusses different types of basis sets for electronic structure calculations with
the main focus on Gaussian type basis sets for molecular calculations. After a brief overview …

Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants
and chemical shifts are always in progress. They never stay the same due to permanently …

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

This is a textbook on the theory and calculation of molecular electromagnetic and
spectroscopic properties designed for a one-semester course with lectures and exercise …

Recent trends in theoretical calculations of indirect spin–spin coupling constants covering
the period of May 2003–July 2006 are outlined with the emphasis on the currently used …

Strong Lewis acids are essential tools for manifold chemical procedures, but their scalable
deployment is limited by their costs and safety concerns. We report a scalable, convenient …

The inevitable dealumination process of zeolite Y is closely related to ultrastabilization,
enhanced Bro̷nsted acidity, and deactivation throughout its life cycle, producing complex …

Magnetic molecular spectroscopic properties, like NMR J-coupling and magnetic shielding
σ, have been studied by non-relativistic quantum methods since their discovery. When they …

Practical applications of theoretical calculations of carbon-carbon spin-spin coupling
constants in particular classes of organic and bioorganic molecules are reviewed …

The hyperfine coupling tensor of electron paramagnetic resonance (EPR), describing the
interaction between an electron and a given nuclei, depends strongly on the electron density …