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A-density
1
Acid-base equilibria
1
Atomic coordinate
1
Car-Parrinello molecular dynamics simulations
1
Car-Parrinello simulation
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Computational costs
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Constant of motion
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Continuum mechanics
Continuum model
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Continuum solvents
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Density functional theory
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Dielectric functions
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Dielectric medium
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Dynamics
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Electronic density
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Electronic structure
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Electronic structure calculations
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Experimental research
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First-principles
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Interfacial region
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Kohn-Sham potential
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Liquids
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Molecular dynamics
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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Poisson equation
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