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

The perfluoroaryl⋯ aryl interaction, the most important subset of π-hole⋯ π bonding, refers to
the attractive stacking interaction between a perfluoroaryl group and an aryl group. In …

Noncovalent interactions involving aromatic rings, which include π-stacking interactions,
anion-π interactions, and XH− π interactions, among others, are ubiquitous in chemical and …

Despite the ubiquity of stacking interactions between heterocycles and aromatic amino acids
in biological systems, our ability to predict their strength, even qualitatively, is limited. On the …

Recently, we introduced an effective atom-pairwise partition of the many-body symmetry-
adapted perturbation theory (SAPT) interaction energy decomposition, producing a method …

Multipole moments such as charge, dipole, and quadrupole are often invoked to rationalize
intermolecular phenomena, but a low-order multipole expansion is rarely a valid description …

Two stacking manners, that is, π-and lamellar stacking, are generally found for organic
semiconductors, in which the π-stacking occurs between conjugated groups and the …

Stacking interactions can play an integral role in the strength and selectivity of protein–drug
binding and are of particular interest given the ubiquity and variety of heterocyclic fragments …

Stacking interactions can be important enthalpic contributors to drug binding. Among the
less well‐studied stacking interactions are those occurring between an arene and the π …

Stacking interactions in nitroarene binding sites of proteins were studied through analyses of
structures in the protein data bank (PDB), as well as DFT and ab initio computations applied …