Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

[Image: see text] In this work, we present a general method for predicting phosphorescence rates and spectra for molecules using time-dependent density functional theory (TD-DFT) and a path integral approach for the dynamics that relies on the harmonic oscillator approximation for the nuclear moveme...

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Detalles Bibliográficos
Autores principales: de Souza, Bernardo, Farias, Giliandro, Neese, Frank, Izsák, Róbert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6728062/
https://www.ncbi.nlm.nih.gov/pubmed/30721046
http://dx.doi.org/10.1021/acs.jctc.8b00841

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6728062/
https://www.ncbi.nlm.nih.gov/pubmed/30721046
http://dx.doi.org/10.1021/acs.jctc.8b00841

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