This Review aims to critically analyse the emerging field of chemical reactivity at aqueous
interfaces. The subject has evolved rapidly since the discovery of the so-called 'on-water …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD)
simulations generally relies on a thermodynamic cycle in which the ligand is alchemically …

Hybrid discrete‐continuum approaches for solvation have been widely applied for diverse
problems in chemistry suck as pKa calculation in aqueous and nonaqueous solvents …

Free energies of hydration are of fundamental interest for modeling and understanding
conformational and phase equilibria of macromolecular solutes in aqueous phases. Of …

The adsorption of ions to aqueous interfaces is a phenomenon that profoundly influences
vital processes in many areas of science, including biology, atmospheric chemistry …

Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …

Free energy simulations for electrostatic and charging processes in complex molecular
systems encounter specific difficulties owing to the long-range, 1/r Coulomb interaction. To …

Membranes are an attractive alternative to current thermal separations due to their
scalability and energy efficiency in desalinating water. Unfortunately, many of the …

Molecular-level understanding and characterization of solvation environments are often
needed across chemistry, biology, and engineering. Toward practical modeling of local …