Conspectus The structures of molecules can be different in different phases. Intermolecular
forces, even those of weak noncovalent interactions (WNCIs), can lead to a preference for …

London dispersion (LD) interactions are the main contribution of the attractive part of the van
der Waals potential. Even though LD effects are the driving force for molecular aggregation …

The development of non-empirical double-hybrid density functionals (DHDFs) is a very
active research area with the number of approaches in this field having increased rapidly. At …

The development of post-Hartree–Fock (post-HF) energy decomposition schemes that are
able to decompose the HF and correlation components of the interaction energy into …

We present the CHAL336 benchmark set—the most comprehensive database for the
assessment of chalcogen-bonding (CB) interactions. After careful selection of suitable …

London dispersion (LD) is attracting more and more attention in catalysis since LD is
ubiquitously present and cumulative. Since dispersion is hard to grasp, recent research has …

The long-known, ubiquitously present, and always attractive London dispersion (LD)
interaction was probed with hexaphenylethane (HPE) derivatives. A series of all-meta …

The use of cobalt complexes of N-heterocycle carbene (NHC) ligands as catalysts for C–H
activation is extremely advantageous due to their low costs and high efficiencies at room …

In this Letter, we study the structural, electronic, and elastic properties of single-layer striped
borophene stacked on top of single-layer graphene. Through DFT calculation, we show that …

The synthesis of a series of 1, 2‐diamino‐o‐carboranes (1–4) is reported. The molecular
structures of these diamino‐o‐carboranes are remarkable as the inner‐cluster C− C bonds …