Experimental research 7 A-density 4 Acid-base equilibria 4 Atomic coordinate 4 Car-Parrinello molecular dynamics simulations 4 Car-Parrinello simulation 4 Computational costs 4 Constant of motion 4 Continuum mechanics 4 Continuum model 4 Continuum solvents 4 Density functional theory 4 Dielectric functions 4 Dielectric medium 4 Dynamics 4 Electronic density 4 Electronic structure 4 Electronic structure calculations 4 First-principles 4 Interfacial region 4 Kohn-Sham potential 4 Liquids 4 Molecular dynamics 4 Molecular dynamics simulations 4 Molecular mechanism 4 Multigrid methods 4 Periodic boundary conditions 4 Phase interfaces 4 Plane-wave basis set 4 Poisson equation 4