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机译:通过从DFT加U计算的电化学平衡图揭示PU掺杂锆石的能量和结构特性
Southwest Univ Sci &
Technol Natl Collaborat Innovat Ctr Nucl Waste &
Environm Mianyang 621010 Sichuan Peoples R China;
Southwest Univ Sci &
Technol Natl Collaborat Innovat Ctr Nucl Waste &
Environm Mianyang 621010 Sichuan Peoples R China;
Southwest Univ Sci &
Technol Natl Collaborat Innovat Ctr Nucl Waste &
Environm Mianyang 621010 Sichuan Peoples R China;
Southwest Univ Sci &
Technol Natl Collaborat Innovat Ctr Nucl Waste &
Environm Mianyang 621010 Sichuan Peoples R China;
Uppsala Univ Dept Phys &
Astron Mat Theory Div Condensed Matter Theory Grp Box 516 S-75120 Uppsala Sweden;
Qufu Normal Univ Sch Phys &
Phys Engn Qufu 273165 Shandong Peoples R China;
Southwest Univ Sci &
Technol Natl Collaborat Innovat Ctr Nucl Waste &
Environm Mianyang 621010 Sichuan Peoples R China;
Southwest Univ Sci &
Technol Natl Collaborat Innovat Ctr Nucl Waste &
Environm Mianyang 621010 Sichuan Peoples R China;
First-principles calculations; AIMD; Zircon mineral; Neutral and charged Pu defects;
机译:通过从DFT加U计算的电化学平衡图揭示PU掺杂锆石的能量和结构特性
机译:使用DFT + U计算的铀美洲混合氧化物U1-Yamyo2的结构,电子和能量性质
机译:基于5-(烯丙基硫基)-1-(3,5-二甲基苯基)-1H-四甲基苯基)-1H-四唑配体的新型铜(I)巯基Pi-复合物:交替电流电化学结晶,DFT计算,结构和NLO性质研究
机译:钛硼系统实例的平衡电化学合成图的计算
机译:Salen Schiff碱方形平面和方形金字塔形金属配合物的合成,表征,磁性能,DFT计算和电化学性能,是合成新材料的基础
机译:比较能量学和ENDOR /穆斯堡尔性质的DFT计算的核糖核苷酸还原酶中间体X的铁二聚体集群的两个质子化状态
机译:固态反应烧结制备致密ytTria掺杂钡锆酸钡的结构和电化学性能