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QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization
[Image: see text] To obtain observable physical or molecular properties such as ionization potential and fluorescent wavelength with quantum chemical (QC) computation, multi-step computation manipulated by a human is required. Hence, automating the multi-step computational process and making it a bl...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9518232/ https://www.ncbi.nlm.nih.gov/pubmed/36074116 http://dx.doi.org/10.1021/acs.jcim.2c00812 |