Hydrogen bonding is an important interaction playing a key role in chemical, physical, and
biochemical processes. 1-4 One can mention numerous examples such as the role of …

There are various interactions that either partially fit or do not fit the currently accepted
definitions of the hydrogen bond. However, they possess characteristics of this interaction. It …

The H2CO⊙⊙⊙(HF) n (n= 1,..., 9) complexes were investigated using the MP2 method and
the following basis sets: 6-311++ G (d, p), aug-cc-pVDZ and aug-cc-pVTZ. It was found that …

The dihydrogen-bonded complexes of methane and its fluoro and chloro derivatives with
lithium hydride are analyzed using ab initio methods as well as the Bader theory. All …

This review summarises recent advances in quantum chemical calculations of base-stacking
forces in nucleic acids. We explain in detail the very complex relationship between the gas …

B3LYP/aug-cc-pVTZ calculations were performed on the species with intramolecular O–H···
O hydrogen bonds. The Quantum Theory of Atoms in Molecules (QTAIM) and the Electron …

The covalent nature of interactions within various hydrogen bonded molecular aggregates
has been characterized by the two entirely different computational methods: Bader analysis …

Strong hydrogen bonds are analyzed and their specific characteristics are given. These
interactions are compared with typical H-bonds. All analyses included are mainly based on …

The hydrogen bond interaction and σ-hole and π-hole bonds are steered by the same
mechanisms. There is electron charge transfer from the Lewis base to the Lewis acid unit …

A symmetry-adapted perturbation theory is formulated for the calculation of Hartree-Fock
interaction energies of closed-shell dimers. The proposed scheme leads to a basis-set …