The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …

The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …

The intermolecular interaction energies, including hydrogen bonds (H-bonds), of clusters of
the ionic liquid ethylammonium nitrate (EAN) and 1-amino-1, 2, 3-triazole (1-AT) based deep …

We present a study of salicylic acid and its hydrates, with up to four water molecules, done
by employing chirped-pulse Fourier transform microwave spectroscopy. We employed the …

A quasi-atomic orbital analysis of the halogen bonded NH 3⋯ XF complexes (X= F, Cl, Br,
and I) is performed to gain insight into the electronic properties associated with these σ-hole …

The bonding structures of tetrahedrane, phosphatetrahedrane, diphosphatetrahedrane and
triphosphatetrahedrane are studied by employing an intrinsic quasi-atomic orbital analysis …

The quasi-atomic orbital (QUAO) bonding analysis is used to study intramolecular hydrogen
bonding (IMHB) in salicylic acid and an intermediate that is crucial to the synthesis of aspirin …

The mechanism by which the 2-hydroxyethylhydrazinium nitrate (HEHN) ionic liquid (IL)
dissociates via the formation and loss of nitric acid is investigated utilizing the effective …

The bonding structures of CO3Li3+ and CS3Li3+ are studied by means of oriented quasi-
atomic orbitals (QUAOs) to assess the possibility of these molecules being planar …

The bonding structures of infinitene, the Chemical and Engineering News 2021 Molecule of
the Year, is studied by means of oriented quasi-atomic orbitals (QUAOs) to assess the …