Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

The method of dispersion correction as an add-on to standard Kohn–Sham density
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …

The choice of basis set in quantum chemical calculations can have a huge impact on the
quality of the results, especially for correlated ab initio methods. This article provides an …

A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …

Rhodium (Rh) acylnitrene complexes are widely implicated in catalytic C–H amidation
reactions but have eluded isolation and structural characterization. To overcome this …

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 …

Formic acid (FA) is a promising hydrogen carrier that can play an instrumental role in the
overall implementation of a hydrogen economy. In this regard, it is important to generate H2 …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

Interfacial issues between solid-state electrolytes and electrodes are considered as one of
key problems hindering the performance improvement of solid-state lithium batteries. In-situ …

For elements H to Rn (except Lanthanides), a series of auxiliary basis sets fitting exchange
and also Coulomb potentials in Hartree–Fock treatments (RI‐JK‐HF) is presented. A large …