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