In Chemistry, complexity is not necessarily associated to large systems, as illustrated by the
textbook example of axial–equatorial equilibrium in mono-substituted cyclohexanes. The …

Context Some structural properties can be involved in the antioxidant capacity of several
polyphenol derivatives, among them their simplified structures. This study examines the …

We present here an extension of our recently developed PBE-QIDH/DH-SVPD basis set to
halogen atoms, with the aim of obtaining, for weakly interacting halogenated molecules …

Abstract α-Cyclodextrin (αCD), a cyclic carbohydrate polymer, presents a wealth of
opportunities for drug delivery and various industrial applications. Its high affinity and …

Aim: A series of semicarbazone and thiosemicarbazone-tailed hybrids comprising pyrazole
and acetylisoxazoline were prepared from (R)-carvone and characterized by technique …

This study explores the nonlinear optical (NLO) and photophysical properties of newly
designed naphthyridine derivatives by density functional theory (DFT). The first …

Supervised deep learning (DL) models are becoming ubiquitous in computational chemistry
because they can efficiently learn complex input-output relationships and predict chemical …

Molecular geometry and harmonic frequency calculations are essential in thermochemical
computations, with density functional theory (DFT) being widely employed for vibrational …

Abstract The potential of CNT (10, 0) and SiNT (7, 0) and their metal doped CNT (10, 0) and
SiNT (7, 0) to adsorb the NH2, OH and Ethyl eugenols are examined. The antioxidant …

The process of extracting and refining crude oil is both expensive and environmentally
hazardous. The synthesis of biodiesel sourced from vegetable oils is a renewable process …