The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

This is a sequel to the previous Perspective “The CH–π hydrogen bond in chemistry.
Conformation, supramolecules, optical resolution and interactions involving carbohydrates” …

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

Recent successes and failures of the application of 'enhanced'semiempirical QM (SQM)
methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) …

Non‐covalent interactions with aromatic rings pervade modern chemical research. The
strength and orientation of these interactions can be tuned and controlled through …

XH/π interactions (eg: CH/π, OH/π, etc.) are ubiquitous in chemical and biochemical
contexts. Although there have been many studies of substituent effects in XH/π interactions …

The influence of substitutions in aromatic moieties on the binding strength of their complexes
is a subject of broad importance. Using a set of various substituted benzenes, Sherrill and co …

Recently we showed that the binding energy of the benzene... acetylene complex could be
tuned up to 5 kcal/mol by substituting the hydrogen atoms of the benzene molecule with …

We applied a test set of ligand dissociation enthalpies derived entirely from a unified
experimental approach to evaluate the efficacy of various methods for modeling …

Targeted therapy is currently a hot topic in the fields of cancer research and drug design. An
important requirement for this approach is the development of potent and selective inhibitors …