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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2022
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| Materias: | |
| 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 |