This short update provides an overview of the capabilities that have been added to the
ORCA electronic structure package (version 4.0) since publication of the first article in 2012 …

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 …

Very recently the closely related fields of molecular spin qubits, single ion magnets and
single atom magnets have been shaken by unexpected results. We have witnessed a jump …

A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …

Lead halide perovskite nanocrystals (NCs) have recently drawn considerable attention in
the fields of materials science and nanotechnology. However, a major drawback of these …

In this work, a general, user-friendly method–ab initio ligand field theory (AILFT), is
described and illustrated. AILFT allows one to unambiguously extract all ligand field …

We report the design and synthesis of a 1D Dy (III) coordination polymer, comprised of
sulfonate functionalised ligand 8-hydroxyquinoline-5-sulfonic acid (H2SQ) and Dy3+ ions …

In nature, the elements of the inorganic part of the periodic table are found in three forms:
metals, ions in salts & minerals, and ions in solution. The ions may be coordinated to simple …

Actinide chemistry is gaining increased focus in modern research, particularly in the fields of
energy research and molecular magnetism. However, the structure–function and structure …

A critical review on the mechanisms and behavior of 4f intraconfigurational transitions in
controllable chemical environments related to nonradiative intramolecular energy transfer …