Materias dentro de su búsqueda.
Materias dentro de su búsqueda.
Density functional theory
3
TiO
Titanium dioxide
Car-Parrinello molecular dynamics simulations
2
Methanol
2
Molecular dynamics
2
Oxide minerals
2
Periodic boundary conditions
2
Phase interfaces
2
Reaction kinetics
2
Solid-liquid interfaces
2
A-density
1
Ab initio methodology
1
Acid-base equilibria
1
Activation barriers
1
Activation energy
1
Adsorption
1
Adsorption energies
1
Aqueous solutions
1
Atomic coordinate
1
Calculations
1
Car-Parrinello simulation
1
Computational costs
1
Constant of motion
1
Continuum mechanics
1
Continuum model
1
Continuum solvation models
1
Continuum solvents
1
Dielectric functions
1
Dielectric medium
1
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