| Autor: |
Silva, Luís Pinto da, Esteves da Silva, Joaquim C.G. |
| Předmět: |
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| Zdroj: |
Journal of Computational Chemistry; Oct2012, Vol. 33 Issue 26, p2127-2130, 4p, 1 Diagram, 4 Charts, 1 Graph |
| Abstrakt: |
Roca-Sanjuan et al. commented on our paper 'Density Functional Theory Study of 1,2-Dioxetanone Decomposition in Condensed Phase', by criticizing the use of a closed-shell approach and the differences encountered regarding other previous studies. However, our suggested reaction mechanism was in line with experimental findings, contrary to other computational studies. Moreover, we have presented data to support our use of a closed-shell approach. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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