This article aims to review the application of various quantum chemical methods (semi-
empirical, density functional theory (DFT), second order Møller–Plesset perturbation theory …

The present study demonstrates the solubility and dissolution of flufenamic acid (FLF)/β-
cyclodextrin (β-CD)/Soluplus® supramolecular ternary inclusion complex. The binary and …

Inclusion complexes of α-cyclodextrin (α-CD) and β-cyclodextrin (β-CD) with chloroquine
drug (CQ) have been explored using the recently developed B97-3c composite method …

In this investigation, the potential use of native β-cyclodextrin (β-CD) and hydroxypropyl-β-
cyclodextrin (HP-β-CD) as encapsulating agents for trichloroethylene (TCE) was assessed …

Density functional theory calculations including dispersion at BLYP-D3 (BJ)/def2-SVP level
of theory were performed for a series of systems based on cyclodextrin complexation with …

A systematic investigation of intermolecular interactions of β-cyclodextrin (β-CD) and
Nifedipine (Nif) in gas phase and in water were done by the mass spectrometry and DFT …

Sulfur mustard (SM) is a harmful warfare agent that poses a serious threat to human health
and the environment. Thus, the design of porous materials capable of sensing and/or …

Density functional theory (DFT) calculations based on the BLYP-D4 and PBEh-3c composite
methods were performed for investigating the encapsulation mode of pentachlorophenol …

The current work investigated the interaction of ZnO nanoparticles (NPs) with glycine,
tyrosine, methionine and phenylalanine.(ZnO) 12 cage-like cluster was modeled using the …

A density functional theory (DFT) investigation was performed to elucidate the interaction
mechanisms between boric acid (BA) and various macrocyclic host molecules. The …