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Density functional theory
Solvents
Hydrogen bonds
8
article
8
Conformations
6
Continuum mechanics
6
Models, Molecular
6
Molecular dynamics
6
chemical structure
6
chemistry
6
priority journal
6
unclassified drug
6
A-density
4
Acid-base equilibria
4
Atomic coordinate
4
Car-Parrinello molecular dynamics simulations
4
Car-Parrinello simulation
4
Carbohydrate Conformation
4
Complexation
4
Computational costs
4
Computer Simulation
4
Constant of motion
4
Continuum model
4
Continuum solvents
4
Dielectric functions
4
Dielectric medium
4
Dynamics
4
Electronic density
4
Electronic structure
4
Electronic structure calculations
4
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