Cl− ions in aqueous solution have been investigated using density functional theory (DFT)
based Car-Parrinello (CP) molecular dynamics (MD) simulations. CPMD trajectories were …

Molecular dynamics (Born–Oppenheimer) simulations based on density functional theory
have been carried out to investigate the solvation structure of monovalent Na+ and K+ …

Knowledge of the hydration structure of Na+ and K+ in the liquid phase has wide ranging
implications in the field of biological chemistry. Despite numerous experimental and …

We present an ab initio molecular dynamics study of the alkali metal ions Li+, Na+, K+ and
Cs+, and of the alkaline earth metal ions Mg2+ and Ca2+ in both pure water and electrolyte …

Potassium ion in water plays a very important role in chemistry and biology. In this paper, we
study the solvation of this important ion using ab initio Car–Parrinello molecular dynamics …

The hydration properties of the bromide aqua ion have been investigated using state of the
art density functional theory (DFT) based molecular dynamics with dispersion-corrected …

The ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism
was applied to simulate carbonate and nitrate anions in aqueous solution. The out-of-plane …

In this work, the solvation and electronic structure of the aqueous chloride ion solution was
investigated using density functional theory (DFT) based ab initio molecular dynamics …

A series of first-principles electronic structure calculations have been performed to
determine the most stable structures of F-(H2O) n clusters (n= 4, 8, 12, and 16) and the …

A classical molecular dynamics simulation including three-body corrections was compared
with combined ab initio quantum mechanics/molecular mechanics molecular dynamics …