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Combined DFT and Molecular Mechanics Modeling of the Adsorption of Semiconducting Molecules on an Ionic Substrate: PTCDA and CuPc on NaCl
[Image: see text] Experimental results suggest that molecular geometry and energies can be influenced by the presence of thin film substrates as well as surrounding molecules. It is imperative that computational models take this influence into account. The accurate computational modeling of these mo...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8829859/ https://www.ncbi.nlm.nih.gov/pubmed/35155903 http://dx.doi.org/10.1021/acsomega.1c05590 |