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Dynamics
Electronic structure
Molecular dynamics
2
Solvents
2
A-density
1
Acid-base equilibria
1
Ammonia
1
Atomic coordinate
1
Car-Parrinello molecular dynamics simulations
1
Car-Parrinello simulation
1
Charge-transfer-to-solvent
1
Computational costs
1
Constant of motion
1
Contact ion pairs
1
Continuum mechanics
1
Continuum model
1
Continuum solvents
1
Density functional theory
1
Destabilizing effects
1
Dielectric functions
1
Dielectric medium
1
Dissolution
1
Distinct features
1
Electric excitation
1
Electronic density
1
Electronic structure calculations
1
Electronic-structure calculations
1
Excited-states
1
Experimental research
1
First-principles
1
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1
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2