Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM

We present a series of new implementations that we recently introduced in COBRAMM, the open‐source academic software developed in our group. The goal of these implementations is to offer an automatized workflow and interface to simulate time‐resolved transient absorption (TA) spectra of medium‐to‐bi...

Descripción completa

Detalles Bibliográficos
Autores principales: Avagliano, Davide, Bonfanti, Matteo, Nenov, Artur, Garavelli, Marco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9544370/
https://www.ncbi.nlm.nih.gov/pubmed/35815854
http://dx.doi.org/10.1002/jcc.26966

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9544370/
https://www.ncbi.nlm.nih.gov/pubmed/35815854
http://dx.doi.org/10.1002/jcc.26966

Ejemplares similares