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Activation barriers
1
Activation energy
1
Car-Parrinello molecular dynamics simulations
1
Density functional theory
1
Dissociation
1
Entropic contributions
Free energy
1
Methanol
1
Molecular dynamics
1
Oxide minerals
1
Reaction free energy
1
Reaction kinetics
1
TiO
1
Titanium dioxide
1
Umbrella sampling
1
Zero temperatures
1
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1por Sánchez, Verónica MurielMaterias: “...Car-Parrinello molecular dynamics simulations...”
Publicado 2010