Molecular clusters are ubiquitous constituents of the ambient atmosphere, that can grow into
larger sizes forming new aerosol particles. The formation and growth of small clusters into …

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …

In quantum chemical computations the combination of Hartree–Fock or a density functional
theory (DFT) approximation with relatively small atomic orbital basis sets of double‐zeta …

Nowadays, it is very important to make suitable materials that are capable of detection of
toxic gas molecules (CO, NO and NH 3) as well as their disposal from the atmosphere to …

A quantum chemical method based on a Hartree‐Fock calculation with a small Gaussian AO
basis set is presented. Its main area of application is the computation of structures …

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure
“overcorrects” supramolecular interaction energies for the effects of basis-set superposition …

The reactions of caffeine (CAF) with different reactive oxygen species (ROS) have been
studied using density functional theory. Five mechanisms of reaction have been considered …

Glutathione, which is the most abundant cytosolic thiol, plays important roles in the non-
enzymatic antioxidant defence system. Its free radical scavenging activity towards radicals of …

Excimers are supramolecular systems whose binding strength is influenced by many factors
that are ongoing challenges for computational methods, such as charge transfer, exciton …

The density functional theory (DFT) simulations were performed to understand the sensing
behavior of heptazine-based graphitic (hgC 3 N 4) quantum dot towards hydrazine (Hyd) …