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Quantum chemistry structures and properties of 134 kilo molecules
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodyna...
Guardat en:
| Publicat a: | Sci Data |
|---|---|
| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Nature Publishing Group
2014
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4322582/ https://ncbi.nlm.nih.gov/pubmed/25977779 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2014.22 |
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