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A-density
3
Acid-base equilibria
3
Atomic coordinate
3
Car-Parrinello molecular dynamics simulations
3
Car-Parrinello simulation
3
Computational costs
3
Constant of motion
3
Continuum mechanics
Continuum model
Continuum solvents
3
Density functional theory
3
Dielectric functions
3
Dielectric medium
3
Dynamics
3
Electronic density
3
Electronic structure
3
Electronic structure calculations
3
Experimental research
3
First-principles
3
Interfacial region
3
Kohn-Sham potential
3
Liquids
3
Molecular dynamics
3
Molecular dynamics simulations
Molecular mechanism
3
Multigrid methods
3
Periodic boundary conditions
3
Phase interfaces
Plane-wave basis set
3
Poisson equation
3
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