In this review, we provide a consistent description of noncovalent interactions, covering most
groups of the Periodic Table. Different types of bonds are discussed using their trivial …

The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode
of analysing the molecular packing in crystals. In this contribution, additional tools are …

Using four different benchmark sets of molecular crystals, we establish the level of
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …

High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this
work, basic computational concepts for high-pressure phase transition studies in molecular …

Quinoxaline derivatives with the molecular formula [C 8 H 6 N 2] also named
benzopyrazines, which are a valuable class of heterocyclic compounds useful for their …

We demonstrate that a wide range of σ-and π-hole interaction energies can be related to (a)
the electrostatic potentials and electric fields of the σ-and π-hole molecules at the …

Polyiodide chemistry has a rich history deeply intertwined with the development of
supramolecular chemistry. Technological and theoretical interest in polyiodides has not …

Although antimicrobial resistance before the Covid-19 pandemic is a top priority for global
public health, research is already ongoing on novel organic compounds with antimicrobial …

Materials design and discovery are often hampered by the slow pace and materials and
human costs associated with Edisonian trial-and-error screening approaches. Recent …

Organic optoelectronics requires materials combining bright luminescence and efficient
ambipolar charge transport. Thiophene-phenylene co-oligomers (TPCOs) are promising …