Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico (Ethanol)4-water heteropentamers: a structural and thermodynamic study
<abstract language="eng">Stochastic exploration of the potential energy surface of (ethanol)4-water heteropentamers through simulated annealing calculations was used to find probable structures of these clusters. Subsequent geometry optimization with the B3LYP/6-31+G(d) approach of t...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
2010-01-01
|
| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000400018 |