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Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method
Molecular fractionation with conjugate caps (MFCC) method is introduced for the efficient estimation of quantum mechanical (QM) interaction energies between nanomaterial (carbon nanotube, fullerene, and graphene surface) and ligand (charged and neutral). In the calculations, nanomaterials are partit...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5353613/ https://www.ncbi.nlm.nih.gov/pubmed/28300179 http://dx.doi.org/10.1038/srep44645 |