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Electronic structure
Molecular dynamics
11
Solvents
Dynamics
5
Ammonia
4
Ion pairs
4
Ions
4
Supercritical water
4
A-density
3
Acid-base equilibria
3
Atomic coordinate
3
Car-Parrinello molecular dynamics simulations
3
Car-Parrinello simulation
3
Computational costs
3
Constant of motion
3
Continuum mechanics
3
Continuum model
3
Continuum solvents
3
Density functional theory
3
Dielectric functions
3
Dielectric medium
3
Electronic density
3
Electronic structure calculations
3
Experimental research
3
First-principles
3
Interfacial region
3
Kohn-Sham potential
3
Liquids
3
Molecular dynamics simulations
3
Molecular mechanism
3
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