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Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach
[Image: see text] Molecular dynamics simulations provide fundamental knowledge on the reaction mechanism of a given simulated molecular process. Nevertheless, other methodologies based on the “static” exploration of potential energy surfaces are usually employed to firmly provide the reaction coordi...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8919258/ https://www.ncbi.nlm.nih.gov/pubmed/34351751 http://dx.doi.org/10.1021/acs.jctc.1c00291 |