We have carried out first-principles Born–Oppenheimer molecular dynamics (BOMD)
simulations of heavy water using density functional theory in conjunction with either …

The solvation of ions in aqueous media is a fundamental process in biology and chemistry.
Here, we report direct time-domain observations of the hydrogen bond vibrational mode …

We study theoretically the steady-state and ultrafast vibrational spectroscopy, in the OD-
stretch region, of dilute HOD in aqueous solutions of sodium bromide. Based on electronic …

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 …

In the present work, we introduce two new metrics ie hydrogen-bond strength and charge-
transfer between the donor/acceptor water molecules as a measure of hydrogen-bond …

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 …

The high polarizability of halide anions affects, in aqueous solutions, many phenomena
ranging from hydrogen bond dynamics to water interfaces' structure. In this Letter dipolar …

The structural and dynamical nature of hydration shells of the carbonate ion in water is
investigated through ab initio molecular dynamics simulation. The anisotropic solvation shell …

Water is a unique solvent with strong, yet highly dynamic, intermolecular interactions. Many
insights into this distinctive liquid have been obtained using ultrafast vibrational …

Hydration of ions is a topic of broad relevance in chemistry and biology. Liquid-state
terahertz spectroscopy has been demonstrated to be able to detect even small solute …