论文标题
无机材料中的数据挖掘元素电荷
Data-Mining Element Charges in Inorganic Materials
论文作者
论文摘要
氧化态在化学科学教学和研究中已经建立了良好的。我们数据收入超过168,000个晶体学报告，以找到对每个元素的氧化状态的最佳分配。在此过程中，我们发现了在材料中观察到的教科书化学和报道的指控状态之间的差异。我们继续展示我们建议的氧化状态如何显着促进材料发现和新型无机化合物的启发式设计。
Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so we uncover discrepancies between text-book chemistry and reported charge states observed in materials. We go on to show how the oxidation states we recommend can significantly facilitate materials discovery and heuristic design of novel inorganic compounds.
