Crystal Field Theory - Octahedral Complexes
Metallic Solids
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
Lattice Centering and Coordination Number
Trends in Lattice Energy: Ion Size and Charge
Atomic Radii and Effective Nuclear Charge
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Mengnan Cui1,2, Karsten Reuter1, Johannes T Margraf2
1Fritz Haber Institute of the Max Planck Society, 14195 Berlin, Germany.
我们开发了一个新的密度功能紧密结合 (DFTB) 参数化工作流程,使这种高效的模拟方法能够得到更广泛的应用. 这种方法确保了各种化学系统的一致和可转移的参数.
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