The field of organometallic catalysis has attracted considerable interest from both academia
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

Background Novel α-amylase inhibitors play a crucial role in managing diabetes and
obesity, contributing to improved public health by addressing these challenging and …

A methodological survey of density functional theory (DFT) methods for the prediction of UV–
visible (vis)–near-infrared (NIR) spectra of phthalocyanines is reported. Four methods …

In this study, two chiral Schiff base ligands (L1 and L2) were synthesized from the
condensation reaction of (S)-2-amino-3-phenyl-1-propanol with 2-hydroxybenzaldehyde …

Abstract Transition metals Namely Rhodium (Rh), Iridium (Ir), and Cobalt (Co) doped silicon
carbide nanotube (SiCNT) surfaces were theoretically investigated using first-principles …

Accelerated searches, made possible by machine learning techniques, are of growing
interest in materials discovery. A suitable case involves the solution processing of …

Density functional theory calculations have been performed for alkali metal encapsulated
X12Y12 nano-cages (X= B, Al and Y= N, P) to evaluate their stability, boundary crossing …

A critical review on the mechanisms and behavior of 4f intraconfigurational transitions in
controllable chemical environments related to nonradiative intramolecular energy transfer …