Browsing by Subject "(ethanol)4-water and (methanol)4-water heteroclusters"

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Artículo

Exploration of the (ethanol)4-water heteropentamers potential energy surface by simulated annealing and Ab ...

Mejía, Sol M.; Orrego, Juan F.; Espinal, Juan F.; Fuentealba Rosas, Patricio; Mondragón, Fanor (2011)

A DFT electronic structure study of the (ethanol)4-water heteropentamers at the B3LYP/6-31+G(d) model chemistry was carried out. To get determine possible configurations, the potential energy surface (PES) was explored ...