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Troubleshooting unstable molecules in chemical space
A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries—to preserve intended bonding connectivities. We discuss an iterative high-throughput workflow for connectivity preserving geometry optimizations exploiting the nearness between quantum...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179589/ https://www.ncbi.nlm.nih.gov/pubmed/34163773 http://dx.doi.org/10.1039/d0sc05591c |