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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...

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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Isobe, Hiroyuki, Nakamura, Kosuke, Hitosugi, Shunpei, Sato, Sota, Tokoyama, Hiroaki, Yamakado, Hideo, Ohno, Koichi, Kono, Hirohiko
Formato: Artigo
Idioma:Inglês
Publicado em: Royal Society of Chemistry 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5654412/
https://ncbi.nlm.nih.gov/pubmed/29142679
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c5sc00335k
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