In this work, we review recent studies in the field of computational solvation. Methods at
different scales from ab initio to force field calculations with both implicit solvent and explicit …

In this work, we investigate the effects of the environment on the X-ray photoelectron spectra
of hydrogen chloride and chloride ions adsorbed on ice surfaces, as well as of chloride ions …

With a goal of determining an absolute free energy scale for ion hydration, quasi-chemical
theory and ab initio quantum mechanical simulations are employed to obtain an accurate …

Wastewater from rare earth smelteries contains large amounts of ammonium nitrogen (NH4+-
N), which causes severe environmental problems. In this contribution, the desalination …

We investigated isolated sodium/chloride aqueous droplets at the microscopic level, which
comprise about 5k to 1M water molecules and whose salt concentrations are 0.2 M (brackish …

Understanding the accurate acidity of nano-aerosols is important for the research on
atmospheric chemistry. Herein, we propose the contributions from both the aerosol size and …

We discuss key parameters that affect the reliability of hybrid simulations in the aqueous
phase based on an efficient multi-scale coarse-grained polarizable pseudo-particle …

We present a thermodynamic perspective of the microsolvation of ions by rare gas atoms,
which is based on parallel tempering Monte Carlo (PTMC) simulations. This allows the …

Hybrid modeling approaches based on all-atom force fields to handle a solute and coarse-
grained models to account for the solvent are promising numerical tools that can be used to …

We investigate the reliability of simulations of polyelectrolyte systems in aqueous
environments, simulations that are performed using an efficient multi scale coarse grained …