Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological
processes. Theoretical methods can reliably estimate the intermolecular HB energies …

The domain based local pair natural orbital coupled cluster method with single-, double-,
and perturbative triple excitations (DLPNO–CCSD (T)) is an efficient quantum chemical …

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

First, different approaches to detect hydrogen bonds and to evaluate their energies are
introduced newly or are extended. Supermolecular interaction energies of 256 dimers, each …

A big hurdle when entering the field of carbohydrate research stems from the complications
in the analytical and computational treatment. In effect, this extremely important class of …

Schiff bases exhibit a broad range of applications, including their use as catalysts,
stabilizers, dyes, and intermediates in organic synthesis; and biological activities, such as …

The previously proposed molecular tailoring approached (MTA)[Deshmukh, MM; Gadre, SR;
Bartolotti, LJJ Phys. Chem. A 2006, 110, 12519] for the estimation of intramolecular O− H··· O …

Succinate precursors dispersed in the silica matrix were obtained by sol-gel synthesis using
Co and Fe nitrates, 1, 4-butanediol and tetraethyl orthosilicate. The thermal decomposition …

Monomers of meta-fluorophenol (m FP) were trapped from the gas phase into cryogenic
argon and nitrogen matrices. The estimated relative energies of the two conformers are very …

The gas-phase infrared spectra of 1, 2-ED and 1, 4-BD have been recorded at three different
temperatures using a multipass gas cell of 6 m optical path length. DFT calculation has also …