CuGBasis is a free and open-source CUDA®/Python library for efficient computation of
scalar, vector, and matrix quantities crucial for the post-processing of electronic structure …

This work elucidates several forms of reduced electron density gradient (RDG) to describe
noncovalent interactions (NCIs). By interpreting the RDG as a local moment function, we …

The pentafluoroorthotellurate group (teflate, OTeF5) is considered as a bulky analogue of
fluoride, yet its coordination behavior in transition metal complexes is not fully understood …

The x-ray restrained wave function (XRW) method is a quantum crystallographic technique
to extract wave functions compatible with experimental x-ray diffraction data. The approach …

Abstract Machine-learned computational chemistry has led to a paradoxical situation in
which molecular properties can be accurately predicted, but they are difficult to interpret …

Glycoside hydrolases (GHs) are known to depolymerize polysaccharides into oligo-/mono-
saccharides, they are extensively used as additives for both animals feed and our food. Here …

Quantum information theory provides a powerful toolbox of descriptors that characterize
many‐electron systems based on quantum information patterns between open quantum …

Even though molecules are fundamentally quantum entities, the concept of a molecule
retains certain classical attributes concerning its constituents. This includes the empirical …

Abstract C [C4H4], the simplest compound of the [4]‐pyramidane family, has so far eluded
experimental characterization, although several of its analogs, E [C4 (SiMe3) 4] in which the …

Compounds containing Mn–O bonds are of utmost importance in biological systems and
catalytic processes. Nevertheless, mononuclear manganese complexes containing all O …