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...

Descripción completa

Detalles Bibliográficos
Autores principales: Zapata, Felipe, Nucci, Martina, Castaño, Obis, Marazzi, Marco, Frutos, Luis Manuel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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

Internet

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

Ejemplares similares