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The Alexandria library, a quantum-chemical database of molecular properties for force field development
Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical propertie...
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| Publicado no: | Sci Data |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5892371/ https://ncbi.nlm.nih.gov/pubmed/29633987 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2018.62 |
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