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Computational costs
4
Molecular dynamics
A-density
2
Acid-base equilibria
2
Algorithms
2
Atomic coordinate
2
Atoms
2
Car-Parrinello molecular dynamics simulations
2
Car-Parrinello simulation
2
Chemical bonds
2
Chemical picture
2
Computational methods
2
Constant of motion
2
Continuum mechanics
2
Continuum model
2
Continuum solvents
2
Costs
2
Decomposition
2
Density functional theory
2
Dielectric functions
2
Dielectric medium
2
Dynamics
2
Electronic density
2
Electronic structure
2
Electronic structure calculations
2
Energy decomposition
2
Energy management
2
Experimental research
2
First-principles
2
Interfacial region
2
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