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Density functional theory
Periodic boundary conditions
6
Phase interfaces
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Solid-liquid interfaces
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TiO
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Titanium dioxide
6
A-density
4
Acid-base equilibria
4
Atomic coordinate
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Calculations
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Car-Parrinello molecular dynamics simulations
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Car-Parrinello simulation
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Computational costs
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Constant of motion
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Continuum mechanics
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Continuum model
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Continuum solvents
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Dielectric functions
4
Dielectric medium
4
Dynamics
4
Electronic density
4
Electronic structure
4
Electronic structure calculations
4
Experimental research
4
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
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Molecular dynamics simulations
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1Publicado 2015Materias: “...First-principles density functional theory...”
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2por Faraggi, M.N., Golovach, V.N., Stepanow, S., Tseng, T.-C., Abdurakhmanova, N., Kley, C.S., Langner, A., Sessi, V., Kern, K., Arnau, A.Materias: “...First-principles density functional theory...”
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3Materias: “...First-principles calculation...”
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4Materias: “...First-principles calculation...”
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5Materias: “...First-principles...”
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6Materias: “...First-principles...”
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7Materias: “...First-principles...”
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8Materias: “...First-principles...”
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