Structural and energetic study of cisplatin and derivatives: Comparison of the performance of density funtional theory implementations
In this work, we compare the performance of different DFT implementations, using analytical and numerical basis sets for the expansion of the atomic wave function, in determining structural and energetic parameters of Cisplatin and some biorelevant derivatives. Characterization of the platinum-conta...
Guardado en:
| Autores principales: | Crespo, Alejandro, Estrin, Dario Ariel |
|---|---|
| Publicado: |
2008
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v4_n5_p740_Dans http://hdl.handle.net/20.500.12110/paper_15499618_v4_n5_p740_Dans |
| Aporte de: |
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