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Calculating free energies of organic molecules on insulating substrates

The challenges and limitations in calculating free energies and entropies of adsorption and interaction of organic molecules on an insulating substrate are discussed. The adhesion of 1,3,5-tri(4'-cyano-[1,1'-biphenyl]-4-yl)benzene (TCB) and 1,4-bis(4-cyanophenyl)-2,5-bis(decyloxy)benzene (...

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Detalles Bibliográficos
Autores principales:	Gaberle, Julian, Gao, David Z, Shluger, Alexander L
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Beilstein-Institut 2017
Materias:	Full Research Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5372712/ https://www.ncbi.nlm.nih.gov/pubmed/28462068 http://dx.doi.org/10.3762/bjnano.8.71

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