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Periodic boundary conditions
Density functional theory
3
Phase interfaces
3
Solid-liquid interfaces
3
Titanium dioxide
3
Molecular dynamics
2
Molecular dynamics simulations
2
Plane-wave basis set
2
TiO
2
A-density
1
Ab initio methodology
1
Acid-base equilibria
1
Adsorption
1
Adsorption energies
1
Aqueous environment
1
Aqueous solutions
1
Atomic coordinate
1
Calculations
1
Car-Parrinello molecular dynamics simulations
1
Car-Parrinello simulation
1
Computational costs
1
Condensed matter physics
1
Condensed matter system
1
Conjugated backbones
1
Constant of motion
1
Continuum mechanics
1
Continuum model
1
Continuum solvation models
1
Continuum solvents
1
DFT
1
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