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Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space
Understanding correlations – or lack thereof – between molecular properties is crucial for enabling fast and accurate molecular design strategies. In this contribution, we explore the relation between two key quantities describing the electronic structure and chemical properties of molecular systems...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10445328/ https://www.ncbi.nlm.nih.gov/pubmed/37566426 http://dx.doi.org/10.1039/d3cp02256k |