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Molecular dynamics
17
Molecular dynamics simulations
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Density functional theory
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Liquids
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article
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Titanium dioxide
7
Continuum mechanics
6
Hydrophilicity
6
Nanopores
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Periodic boundary conditions
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Phase interfaces
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Solvents
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chemistry
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molecular dynamics
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Capillary condensation
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Condensation
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Dynamics
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Filling
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Hydrophilic pores
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Quantum theory
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Solid-liquid interfaces
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TiO
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water
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Adsorption
4
Binding Sites
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Calculations
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Car-Parrinello molecular dynamics simulations
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Computer simulation
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DFT
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Electronic structure
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