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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Detalles Bibliográficos
Autor principal: Zhang, Dawei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2017
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5353613/
https://www.ncbi.nlm.nih.gov/pubmed/28300179
http://dx.doi.org/10.1038/srep44645

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