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Rutong Si1,2, Ziwei Chai1, Hsiaoyi Tsai3

  • 1Beijing Computational Science Research Center, Beijing 100094, China.

概括

我们开发了一个新的描述器来量化金属氧化物中的极子稳定性,有助于理解它们在材料特性和光催化中的作用. 这种方法增强了对过渡金属氧化物中电荷载体行为的研究.

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