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
- Auteurs
- Michel, Carine, Laio Alessandro, and Milet Anne
- Revue
- J. Chem. Theory Comput.
- Volume
- 5
- Pagination
- 2193–2196
- ISSN
- 1549-9618
Soumis le 12 avril 2018