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Density functional theory
4
Periodic boundary conditions
4
Plane-wave basis set
4
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
3
Continuum model
3
Continuum solvents
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
3
Molecular mechanism
3
Multigrid methods
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Phase interfaces
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Poisson equation
3
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