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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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| Main Authors: | , , , |
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| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
2005
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| נושאים: | |
| גישה מקוונת: | 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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