Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate.

By using metadynamics at a temp. T0, the authors reconstruct the free energy FT0(E,s) as a function of the potential energy E and of a geometrical variable s. From FT0(E,s) one can est. the free energy also at a different temp. This allows tracing the entropy and characterizing the properties of mol. systems at all temps. by a single simulation. This approach is validated on the water dimer dissocn. [on SciFinder(R)]

Références

Titre
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate.
Type de publication
Article de revue
Année de publication
2009
Revue
J. Chem. Theory Comput.
Volume
5
Pagination
2193–2196
ISSN
1549-9618
Soumis le 12 avril 2018