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Car-Parrinello molecular dynamics simulations
2
Density functional theory
2
Molecular dynamics
2
TiO
2
Titanium dioxide
2
A-density
1
Acid-base equilibria
1
Activation barriers
1
Activation energy
1
Atomic coordinate
1
Car-Parrinello simulation
1
Computational costs
1
Constant of motion
1
Continuum mechanics
1
Continuum model
1
Continuum solvents
1
Dielectric functions
1
Dielectric medium
1
Dissociation
1
Dynamics
1
Electronic density
1
Electronic structure
1
Electronic structure calculations
1
Entropic contributions
1
Experimental research
1
First-principles
1
Free energy
1
Interfacial region
1
Kohn-Sham potential
1
Liquids
1
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1por Sánchez, Verónica MurielMaterias: “...Car-Parrinello molecular dynamics simulations...”
Publicado 2010
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2Materias: “...Car-Parrinello molecular dynamics simulations...”