London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

In the field of noncovalent interactions a new paradigm has recently become popular. It
stems from the analysis of molecular electrostatic potentials and introduces a label, which …

Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …

A systematic examination of the computational expense and accuracy of Symmetry-Adapted
Perturbation Theory (SAPT) for the prediction of non-covalent interaction energies is …

Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …

With numerous new quantum chemistry methods being developed in recent years and the
promise of even more new methods to be developed in the near future, it is clearly critical …

We carried out an extensive survey of wave function and DFT methods to test their accuracy
on geometries and dissociation energies of halogen bonds (XB). For that purpose, we built …

A systematic study of techniques for treating noncovalent interactions within the
computationally efficient density functional theory (DFT) framework is presented through …

Spin-component scaled double hybrids including dispersion correction were optimized for
many exchange and correlation functionals. Even DSD-LDA performs surprisingly well. DSD …

More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …