Chemical reactions are ubiquitous in the universe, they are at the core of life, and they are
essential for industrial processes. The drive for a deep understanding of how something …

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

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 …

The Lewis acid (LA)‐catalyzed Diels–Alder reaction between isoprene and methyl acrylate
was investigated quantum chemically using a combined density functional theory and …

Life as we know it is dependent upon water, or more specifically salty water. Without
dissolved ions, the interactions between biological molecules are insufficiently complex to …

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 …

Here, we discuss that unlike bond dissociation energy (BDE) that is a state function quantity,
the energy components of the energy decomposition analysis (EDA), ie electrostatic …

The poorly understood mode of activation and catalysis of bidentate iodine (III)-based
halogen donors have been quantitatively explored in detail by means of state-of-the-art …

Noncovalent interactions (NCIs) play a major role in essentially all fields of chemical
research. Energy decomposition analysis (EDA) schemes provide in‐depth insights into …

Chemical bonds are central to chemistry, biology, and allied fields, but still, the criterion to
characterize an interaction as a non-covalent bond has not been studied rigorously …