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...

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Detalles Bibliográficos
Autores principales: Isobe, Hiroyuki, Nakamura, Kosuke, Hitosugi, Shunpei, Sato, Sota, Tokoyama, Hiroaki, Yamakado, Hideo, Ohno, Koichi, Kono, Hirohiko
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2015
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5654412/
https://www.ncbi.nlm.nih.gov/pubmed/29142679
http://dx.doi.org/10.1039/c5sc00335k

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