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Empirical Nanotube Model for Biological Applications

An empirical model is developed to capture the electrostatics of finite-length single-walled armchair carbon nanotubes for biological applications. Atomic partial charges are determined to match the electrostatic potential field computed at the B3LYP/6-31G* level of density functional theory, and a...

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Detalhes bibliográficos
Main Authors: Lu, Deyu, Li, Yan, Ravaioli, Umberto, Schulten, Klaus
Formato: Artigo
Idioma:Inglês
Publicado em: 2005
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2441848/
https://ncbi.nlm.nih.gov/pubmed/16852403
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp050420g
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