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Periodic boundary conditions
8
Phase interfaces
Solid-liquid interfaces
Titanium dioxide
Density functional theory
6
Molecular dynamics
6
Molecular dynamics simulations
6
TiO
6
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
Dielectric functions
4
Dielectric medium
4
Dynamics
4
Electronic density
4
Electronic structure
4
Electronic structure calculations
4
Experimental research
4
First-principles
4
Interfacial region
4
Kohn-Sham potential
4
Liquids
4
Molecular mechanism
4
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