Carregant...
The density of states and band gap of liquid water by sequential Monte Carlo/quantum mechanics calculations
Electronic properties of liquid water were investigated by sequential Monte Carlo/Quantum mechanics calculations.The density of states (DOS) and HOMO-LUMO gap (EG) of liquid water have been determined byHartree-Fock and Density Functional Theory (DFT) calculations. The quantum mechanical calculation...
Guardat en:
| Publicat a: | Brazilian Journal of Physics |
|---|---|
| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Sociedade Brasileira de Física
2004
|
| Matèries: | |
| Accés en línia: | https://www.redalyc.org/articulo.oa?id=46434106 |
| Etiquetes: |
Afegir etiqueta
Sense etiquetes, Sigues el primer a etiquetar aquest registre!
|