We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

We derive a consistent approach for predicting the solvation free energies of charged
solutes in the presence of implicit and explicit solvents. We find that some published …

Electrocoagulation (EC) has been known for more than a century. Applications in industries
such as water and wastewater treatment processes have been adapted for the removal of …

We use density functional theory (B3LYP) and the COSMO continuum solvent model to
characterize the structure and stability of the hydrated Cu (II) complexes [Cu (MeNH2)(H2O) …

The hydrated structure of the Cu (II) ion has been a subject of ongoing debate in the
literature. In this article, we use density functional theory (B3LYP) and the COSMO …

Antioxidant activities based on iron ions chelation of ferulic acid (FA) in competition with its
pro-oxidant risk have been investigated. Reaction enthalpies (Δ r H 0) and Gibbs free …

Nucleation is a fundamental step in crystal growth. Of environmental and materials
relevance are reactions that lead to nucleation of iron oxyhydroxides in aqueous solutions …

Hydrolysis of iron compounds in water leads to the formation of Fe (III) oyxhydroxide-based
minerals like ferrihydrite, which act as natural scavengers of inorganic contaminants in the …

Abstract Fe [(H 2 O) 6] 3+ and Fe [(H 2 O) 6] 2+ are the two stable forms of iron aqua
complexes with six water molecules surrounding a central metal. In aqueous media, these …

This work deals with the synthesis and characterization of a series of three N-Dehydroacetic
acid-4-phenyl-3-thiosemicarbazide (H 2 dha-ptsc) Schiff base Cu (II) complexes based on …