Theoretical investigation of Ziegler–Natta catalysts based on Nd(III) and Gd(III). Comparative QC study of the elementary acts of initiation and growth of a polymer chain. Structural and thermodynamic characteristics of the polymerization were obtained. The higher stereospecificity of the catalyst based on Gd(III) is justified. Reduced activity of Gd(III) active sites is due to the higher activation energy.

Variant perovskites have got a great research interest in the present decade. To be part of this interest, we have carried out an investigation on unexplored variant perovskites In₂NbX₆ (X = Cl, Br) for its possible potential applications. The crystals of both the variant perovskites are thermodynamically and mechanically stable. Due to half metallic nature, these compounds can be used in spintronic based applications.

Degree-based and Szeged-type topological descriptors play a central role in facilitating the prediction of physico-chemical properties of nanostructures. These topological descriptors and entropies are computed based on the edge contributions while vertex partition techniques are employed to predict ¹³C and proton NMR spectral patterns. These techniques serve as essential tools for the structural elucidation of nanoporous graphene materials.

A highly accurate explicitly correlated multi-reference configuration interaction (MRCI-F12) method has been employed to determine the potential energy curve, charge-transfer properties, and spectroscopic constants of the ground and low-lying excited states of neutral and ionic LiN diatomic molecule.

Hydrogen adsorption in modified MOF-650 using co-substution the organic linker using NB-azulen ring and the metal cation is subsituted by using Mg²⁺.