This review considers the most recent experimental developments in the magnetic
anisotropy of mono-nuclear transition metal complexes in various coordination …

This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

Two-dimensional (2D) metal–organic frameworks (MOFs) have received a great deal of
attention due to their relatively high charge carrier mobility and low resistivity. Here we report …

concentrates on teaching techniques using as much theory as needed. application of the
techniques to many problems of materials characterization. Mössbauer spectroscopy is a …

Hydrogen emerges as one of the cleanest and most renewable energy resources for fossil
fuel alternatives. Commercial-scale hydrogen production through water-splitting …

This work reports the evaluation of several theoretical approaches to the zero-field splitting
(ZFS) in transition metal complexes. The experimentally well-known complex [Mn (acac) 3] is …

A set of 41 metal− ligand bond distances in 25 third-row transition-metal complexes, for
which precise structural data are known in the gas phase, is used to assess optimized and …

The electronic structure of a family of bis (imino) pyridine iron dihalide, monohalide, and
neutral ligand compounds has been investigated by spectroscopic and computational …

Electron paramagnetic resonance at multiple, high frequencies (95–700GHz) and at
correspondingly high magnetic fields (up to 25T), known as HFEPR, is a relatively new …