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Molecular dynamics
2
Molecular dynamics simulations
Periodic boundary conditions
Phase interfaces
2
Solid-liquid interfaces
2
Titanium dioxide
2
A-density
1
Acid-base equilibria
1
Aqueous environment
1
Atomic coordinate
1
Car-Parrinello molecular dynamics simulations
1
Car-Parrinello simulation
1
Computational costs
1
Condensed matter physics
1
Condensed matter system
1
Constant of motion
1
Continuum mechanics
1
Continuum model
1
Continuum solvents
1
DFT
1
Density functional theory
1
Dielectric functions
1
Dielectric medium
1
Dimers
1
Dynamics
1
Electronic density
1
Electronic structure
1
Electronic structure calculations
1
Experimental research
1
First-principles
1
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