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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...
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| Publicado no: | Brazilian Journal of Physics |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Sociedade Brasileira de Física
2004
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| Assuntos: | |
| Acesso em linha: | https://www.redalyc.org/articulo.oa?id=46434106 |
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