This review article has been retracted at the request of the Editors.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 …

High level ab initio calculations have been carried out on an archetypal gold (I)-catalyzed
reaction: hydroamination of ethyne. We studied up to 12 structures of possible gold (I) …

Using first principle methodologies, we investigate the subtle competition between σ H-bond
and π stacking interaction between CO2 and imidazole either isolated, adsorbed on a gold …

Density functional theory (DFT) functionals for calculations of binding energies (BEs) of the
polyethylene (PE) chains cross-linked by selected metal atoms (M) are benchmarked …

Anchoring single metal atoms on suitable substrates is a convenient route towards materials
with unique electronic and magnetic properties exploitable in a wide range of applications …

Gold plays a major role in nanochemistry, catalysis, and electrochemistry. Accordingly,
hundreds of studies apply density functionals to study chemical bonding with gold, yet there …

The triplet excited state of a new crystalline form of a tetranuclear coordination d10–d10-type
complex, Ag2Cu2L4 (L= 2-diphenylphosphino-3-methylindole ligand), containing AgI and …

Electron ionization (EI) and dissociative ionization (DI) of Iron pentacarbonyl molecule (Fe
(CO) 5) was studied using a crossed molecular and electron beam mass spectrometry …

We analyze the structures, stabilities, and thermochemical properties of polyethylene (PE)
oligomer chains cross-linked by metal (M) atoms through C–M–C bonds. Representative PE …

Density functional theory is used to study geometric, energetic, and electronic properties of
metal–ligand bonds in a series of group-11 metal complexes and ligand-protected metal …