The focus of this review is the presentation of the most important aspects of chemical
bonding in molecules of the main group atoms according to the current state of knowledge …

Breaking down the calculated interaction energy between two or more fragments into well-
defined terms enables a physically meaningful understanding of chemical bonding. Energy …

Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …

Abstract The Periodic Table, and the unique chemical behavior of the first element in a
column (group), were discovered simultaneously one and a half centuries ago. Half a …

In this work, the analysis results of three energy decomposition analysis (EDA) methods,
namely, generalized Kohn–Sham (GKS) EDA, extended transition state EDA, and density …

Many chemical concepts hinge on the notion of an orbital called the lowest unoccupied
molecular orbital, or LUMO. This hypothetical orbital and the much more concrete highest …

In contrast to its lighter congener N 2, neutral diphosphorus with a P≡ P triple bond is a
highly reactive species observable only in the gas phase and by matrix isolation. Previous …

Ab initio computations are carried out to assess the noble gas (Ng) binding capability of
BeSO4 cluster. We have further compared the stability of NgBeSO4 with that of the recently …

The dominant form of elemental nitrogen on Earth is dinitrogen, but elemental phosphorus is
found predominantly as white phosphorus or other singly bonded allotropes. Thus, there is …

The binding of the dinitrogen molecule to the metal center is the first and crucial step toward
dinitrogen activation. Favorable interaction energies are desired by chemists and …