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 …

The topological and energetic properties of the electron density distribution ρ (r) of the
isolated pairwise H⋯ F interaction have been theoretically calculated at several geometries …

The complexes formed by a variety of anions with perfluoro derivatives of benzene,
naphthalene, pyridine, thiophene, and furan have been calculated using DFT (B3LYP/6 …

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 …

Topological analyses of the theoretically calculated electron densities for a large set of 163
hydrogenbonded complexes show that H··· X interactions can be classified in families …

We report on several weak interactions in nucleic acids, which, collectively, can make a
nonnegligible contribution to the structure and stability of these molecules. Fragments of …

We show that the delocalization indices calculated within the framework of the quantum
theory of atoms in molecules provide an excellent basis for the definition of a bond order in …

Charge-assisted hydrogen bonds (CAHBs) of N–H··· Cl, N–H··· Br, and P–H··· Cl type were
investigated using advanced computational approach (MP2/aug-cc-pVTZ level of theory) …

Local stretching modes for 69 different DH single bonds and 58 H··· AH‐bonds are
calculated at the ωB97X‐D/aug‐cc‐pVTZ level of theory to describe the changes in donor D …

This study aims to cast light on the physico-chemical nature and energetic of the non-
conventional CH··· O/N H-bonds in the biologically important natural nucleobase pairs using …