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Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics
The thermodynamics and dynamics of a carbonaceous molecular bearing comprising a belt-persistent tubular molecule and a fullerene molecule have been investigated using density functional theory (DFT). Among ten representative methods, two DFT methods afforded an association energy that reasonably re...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2015
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5654412/ https://www.ncbi.nlm.nih.gov/pubmed/29142679 http://dx.doi.org/10.1039/c5sc00335k |