We sketch the basic principles of natural bond orbital (NBO) theory, including critical
discussion of its relationship to alternative bonding concepts and selected illustrations of its …

This review focuses on the available experimental and theoretical investigations on noble
gas (Ng) endohedral fullerenes, addressing essential questions related to the mutual effects …

This account takes to task papers that criticize the definition of a bond path as a criterion for
the bonding between the atoms it links by mistakenly identifying it with a chemical bond. It is …

MP2/aug-cc-pVTZ calculations were carried out on complexes of ZH4, ZFH3 and ZF4 (Z= C,
Si and Ge) molecules with HCN, LiCN and Cl− species acting as Lewis bases through …

The definition of the van der Waals crust as the spherical section between the atomic radius
and the van der Waals radius of an element is discussed and a survey of the application of …

Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …

Bond critical points (BCPs) in the quantum theory of atoms in molecules (QTAIM) are shown
to be a consequence of the molecular topology, symmetry, and the Poincaré-Hopf …

Covellite (CuS) is an important mineral sulfide that can be used in many technological
applications. It has a simple formula but a complex structure consisting of alternating layers …

Based on the local Shannon entropy concept in information theory, a new measure of
aromaticity is introduced. This index, which describes the probability of electronic charge …

We refer to frequently used determinants suggesting dominant interactions between distant
atoms in various dimers. First of all, we show, against the still‐prevailling opinion, that, in …