Gerard Comas-Vilà1, Leila Pujal1,2, Alberto Otero-de-la-Roza3

  • 1Institut de Química Computacional i Catàlisi i Departament de Química of Computational Chemistry and Catalysis, Chemistry Department, University of Girona, Montilivi Campus, Girona, Catalonia 17003, Spain.

概括

本研究将有效氧化状态 (EOS) 方法用于使用分子中的原子量子理论 (QTAIM) 进行固态计算的概括. 新的方法准确地分配了各种固体材料中的氧化状态.

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