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

The latest experimental and theoretical studies on structural and dynamical properties of
lanthanoid (III) and actinoid (III) ions in water have been reviewed. In the last years, most of …

Metal ions play significant roles in biological systems. Accurate molecular dynamics (MD)
simulations on these systems require a validated set of parameters. Although there are more …

Metal ions exist in almost half of the proteins in the protein databank, and they serve as
structural, electron-transfer, and catalytic elements in the metabolic processes of organisms …

A new set of ionic radii in aqueous solution has been derived for lanthanoid (III) cations
starting from a very accurate experimental determination of the ion–water distances …

A detailed investigation of the hydration structure of Zn2+, Ni2+, and Co2+ in water solutions
has been carried out combining X-ray absorption fine structure (EXAFS) spectroscopy and …

We have presented a strategy for deriving ion− water van der Waals (vdW) parameters that
implicitly include the microscopic solvent molecular effects around the ion. The strategy can …

In this review we provide an overview of the potential of synchrotron radiation techniques to
understand the structural and electronic properties of coordination compounds. Besides the …

This paper presents recent advances in the use of molecular simulations and extended X-
ray absorption fine structure (EXAFS) spectroscopy, which enable us to understand solvated …

X-ray absorption spectroscopy (XAS) has been employed to study the coordination of the
Ag+ ion in aqueous solution. The conjunction of extended X-ray absorption fine structure …