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Adsorption of Industrial Gases (CH(4), CO(2), and CO) on Olympicene: A DFT and CCSD(T) Investigation

[Image: see text] Olympicene C(19)H(12), an organic semiconductor, is investigated as an adsorption material for toxic industrial gas molecules such as CH(4), CO(2), and CO. A deep insight of complexation of CH(4), CO(2), and CO with olympicene (analyte@OLY) was obtained by interaction energy, symme...

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Detalles Bibliográficos
Autores principales:	Sohail, Uroosa, Ullah, Faizan, Mahmood, Tariq, Muhammad, Shabbir, Ayub, Khurshid
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9178626/ https://www.ncbi.nlm.nih.gov/pubmed/35694488 http://dx.doi.org/10.1021/acsomega.2c01796

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