Materias dentro de su búsqueda.
Materias dentro de su búsqueda.
Density functional theory
5
Molecular dynamics
5
Calculations
4
Dynamics
4
Electronic structure
4
Periodic boundary conditions
4
Phase interfaces
4
Solid-liquid interfaces
4
TiO
4
Titanium dioxide
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
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
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1Materias: “...Calculations...”
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2Materias: “...calculation...”
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3Materias: “...Calculations...”
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4Materias: “...DFT calculations...”
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5Materias: “...calculation...”
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6Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methodsMaterias: “...Calculations...”
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7Materias: “...First-principles calculation...”
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8Materias: “...Electronic structure calculations...”
Artículo publishedVersion -
9Materias: “...Electronic structure calculations...”
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10Materias: “...Electronic structure calculations...”
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