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

Transition-metal-catalyzed reductive coupling reactions have been considered as a
powerful tool to convert two electrophiles into value-added products. Numerous related …

This review article has been retracted at the request of the Editors. It was brought to the
attention of the Editor-in-Chief that large sections of the text in the Review Article are …

A large number of enzymes need a metal ion to express their catalytic activity. Among the
different roles that metal ions can play in the catalytic event, the most common are their …

Deposition of high-k dielectric thin films is essential for manufacturing modern electronic
devices. Atomic layer deposition (ALD) is an attractive technology for depositing high-k …

Vibrational frequencies for a selected set of transition metal carbonyl complexes are
computed with various forms of density functional theory (B3LYP, BP86, M06, and M06-L) …

The band gap of conjugated polymers is a decisive parameter for their usage in various
applications. That is why, the accurate prediction of band gap values is critical in theoretical …

Oxidative conditions are frequently enhanced by the presence of redox metal ions. In this
study, the role of capsaicin (8-methyl-N-vanillyl-6-nonenamide, CAP) in copper-induced …

Abstract α-Synuclein (αS) is a presynaptic protein whose aggregates are considered as a
hallmark of Parkinson's disease (PD). Although its physiological function is still under …

Prediction of spin-state ordering in transition metal complexes is essential for understanding
catalytic activity and designing functional materials. Semilocal approximations in density …