Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions

[Image: see text] We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide reference data for the energies (evaluated for arc...

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Detalles Bibliográficos
Autores principales: Hartl, Benedikt, Sharma, Shubham, Brügner, Oliver, Mertens, Stijn F. L., Walter, Michael, Kahl, Gerhard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7426907/
https://www.ncbi.nlm.nih.gov/pubmed/32536160
http://dx.doi.org/10.1021/acs.jctc.9b01251

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7426907/
https://www.ncbi.nlm.nih.gov/pubmed/32536160
http://dx.doi.org/10.1021/acs.jctc.9b01251

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