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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5892371/ https://www.ncbi.nlm.nih.gov/pubmed/29633987 http://dx.doi.org/10.1038/sdata.2018.62 |