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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| 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 |