Artificial ion channels with ion permeability and selectivity comparable to their biological
counterparts are highly desired for efficient separation, biosensing, and energy conversion …

A companion article has been published: Computation of methodology-independent single-
ion solvation properties from molecular simulations. III. Correction terms for the solvation free …

Ion–water interactions play a central role in determining the properties of aqueous systems
in a wide range of environments. However, a quantitative understanding of how the …

A comprehensive analysis of the H2O structure about aqueous iodide (I−) is reported from
molecular dynamics (MD) simulation and X-ray absorption fine structure (XAFS) …

The solvation of fluoride and chloride anions (F-and Cl-, respectively) by water has been
studied using effective fragment potentials (EFPs) for the water molecules and ab initio …

Electron transfer reactions can be strongly influenced by solvent dynamics. We study the
photoionization of halides in water as a model system for such reactions. There are no …

Two machine-learning-aided thermodynamic integration schemes to compute the chemical
potentials of atoms and molecules have been developed and compared. One is the particle …

We performed first principles density functional calculations to study the effect of monovalent
ions M+(M= Li, Na, K) and A−(A= F, Cl, Br) in water with the aim of characterizing the local …

The aqueous solvation of halides, chloride in particular, is a highly active area of research
since these are among the most common anions in nature, and the energetics and …

Motivation Halides are negatively charged ions of halogens, forming fluorides (F−), chlorides
(Cl−), bromides (Br−) and iodides (I−). These anions are quite reactive and interact both …