Materias dentro de su búsqueda.
Materias dentro de su búsqueda.
Density functional theory
11
Dynamics
5
Molecular dynamics
5
Periodic boundary conditions
5
TiO
5
Titanium dioxide
5
Car-Parrinello molecular dynamics simulations
4
Electronic structure
4
Molecular dynamics simulations
4
Phase interfaces
4
Plane-wave basis set
4
Solid-liquid interfaces
4
A-density
3
Acid-base equilibria
3
Atomic coordinate
3
Calculations
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
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1Materias: “...Projected density of states...”
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2Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methodsMaterias: “...Electronic density of states...”
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3Materias: “...Density functional theory...”
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4Materias: “...Probability density function...”
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5Materias: “...A-density...”
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6Materias: “...A-density...”
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7Materias: “...A-density...”
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8Materias: “...Density functional theory...”
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9Materias: “...Density functional theory...”
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10Materias: “...Density functional theory...”
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11Materias: “...Density functional theory...”
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12Materias: “...Density functional theory...”
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13Materias: “...Density profile...”
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14Materias: “...Density functional theory...”
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