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Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions
A complete derivation of polarizable intermolecular potentials based on high-level, gas-phase quantum-mechanical calculations is proposed. The importance of appreciable accuracy together with inherent simplicity represents a significant endeavor when enhancement of existing force fields for biologic...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2990227/ https://ncbi.nlm.nih.gov/pubmed/21113276 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct9004189 |
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