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Simulating water with the SCCDFTB method: from molecular clusters to the liquid state
The recently developed self-consistent-charge density functional tight binding (SCCDFTB) method provides an accurate and inexpensive quantum mechanical solution to many molecular systems of interests. To examine the performance of the SCCDFTB method on (liquid) water, the most fundamental yet indisp...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2007
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2518942/ https://ncbi.nlm.nih.gov/pubmed/17474727 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp070308d |
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