Continuum mechanics Solvents 5 Density functional theory 4 Dynamics 3 Ionization 3 Molecular dynamics 3 A-density 2 Acid-base equilibria 2 Approximation theory 2 Atomic coordinate 2 Atomic physics 2 Car-Parrinello molecular dynamics simulations 2 Car-Parrinello simulation 2 Computational costs 2 Conformations 2 Constant of motion 2 Continuum model 2 Continuum solvent 2 Continuum solvents 2 Continuum theory 2 Dielectric functions 2 Dielectric medium 2 Dielectric properties 2 Dielectric saturation 2 Electron energy levels 2 Electronic density 2 Electronic structure 2 Electronic structure calculations 2 Experimental research 2 First-principles 2