Hybridization of Atomic Orbitals I
Crystal Field Theory - Octahedral Complexes
Molecular Orbital Theory I
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Metal-Ligand Bonds
Van der Waals Equation
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Akhil S Nair1,2, Lucas Foppa3, Matthias Scheffler3
1The NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195, Berlin, Germany. nair@fhi-berlin.mpg.de.
这项研究使用先进的混合功能计算引入了一个新的无机材料数据库. 这种资源提高了材料发现和人工智能 (AI) 模型预测材料属性的可靠性.
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