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Electronic structure
12
Electronic structure calculations
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Density functional theory
6
Dynamics
6
Molecular dynamics
6
Solvents
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
Electronic density
4
Experimental research
4
First-principles
4
Interfacial region
4
Kohn-Sham potential
4
Liquids
4
Molecular dynamics simulations
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Molecular mechanism
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Multigrid methods
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Periodic boundary conditions
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Phase interfaces
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Plane-wave basis set
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12Materias: “...Electronic structure calculations...”
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