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PySurf: A Framework for Database Accelerated Direct Dynamics
[Image: see text] The greatest restriction to the theoretical study of the dynamics of photoinduced processes is computationally expensive electronic structure calculations. Machine learning algorithms have the potential to reduce the number of these computations significantly. Here, PySurf is intro...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7726901/ https://www.ncbi.nlm.nih.gov/pubmed/33231447 http://dx.doi.org/10.1021/acs.jctc.0c00825 |