Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

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 …

The manuscript report the synthesis of a new Schiff base from sulfanilamide and 3, 5-
diiodosalicylaldehyde which showed some unique properties. The synthesized compound …

Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

" Where do we go from here?" is the underlying question regarding the future (perhaps
foreseeable) developments in computational chemistry. Although this young discipline has …

The paper collects the answers of the authors to the following questions: Is the lack of
precision in the definition of many chemical concepts one of the reasons for the coexistence …

Criegee intermediates (CIs) are important carbonyl oxides that may react with atmospheric
trace chemicals and impact the global climate. The CI reaction with water has been widely …

A new Schiff base (Z)-4-((furan-2-ylmethylene) amino) benzenesulfonamide (FURNI) was
synthesized by the reaction reaction between furfural and sulfanilamide followed by …

We suggest a scale of dispersion energy donors (DEDs) that allows for direct comparisons
with steric effects. This scale is based on the classic A-values and allows groups to reorient …