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Periodic boundary conditions
Density functional theory
4
Phase interfaces
4
Solid-liquid interfaces
4
Titanium dioxide
4
Molecular dynamics
3
Molecular dynamics simulations
3
Plane-wave basis set
3
TiO
3
A-density
2
Acid-base equilibria
2
Atomic coordinate
2
Car-Parrinello molecular dynamics simulations
2
Car-Parrinello simulation
2
Computational costs
2
Constant of motion
2
Continuum mechanics
2
Continuum model
2
Continuum solvents
2
Dielectric functions
2
Dielectric medium
2
Dynamics
2
Electronic density
2
Electronic structure
2
Electronic structure calculations
2
Experimental research
2
First-principles
2
Interfacial region
2
Kohn-Sham potential
2
Liquids
2
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