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

Ab initio Car–Parrinello molecular dynamics simulations of a Li+ ion in water have been
carried out using the density-functional theory with Becke–Lee–Yang–Parr (BLYP) …

The hydrations of Na+ and K+ were investigated by means of Monte Carlo simulations with
refined ab initio based potentials. These interaction potentials include intramolecular …

First principles molecular dynamics has been used to investigate the structural, vibrational,
and energetic properties of Ca (H2O) n 2 clusters with n 1–9, and the hydration shell of a …

The weak polarized Raman band assigned to the ν1-MgO6 mode of the hexaaquo Mg (II)
ion has been studied over the temperature range 25 to 125° C. The 356 cm-1 stretching …

The hydration structure of Li+ has been studied by means of hybrid quantum-mechanical
molecular mechanical molecular dynamics simulations at Hartree–Fock and density …

The concept of hydrated ion [M (H2O) m] n+ has been used to describe interactions of highly
charged monatomic cations in water. Ab initio interaction potentials for Al3+, Mg2+, and …

The use of the Lennard-Jones (LJ) potential in computer simulations of aqueous electrolyte
solutions is widespread. The standard approach is to parametrize LJ potential parameters …

Classical molecular dynamics simulations of several aqueous alkali halide salt solutions
have been used to determine the effect of electrolytes on the structure of water and the …

Because of rapid developments in computer speed and memory over the last 2 decades, the
field of molecular dynamics (MD) has experienced explosive growth. The molecular basis …