adf:paperofdftb
DFTB应用案例:半经验密度泛函
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2024
B4C3作为锂离子电池电位电极材料的应用前景, Materials Science in Semiconductor Processing, Volume 176, 15 June 2024, 108320, DOI:
10.1016/j.mssp.2024.108320
Al2CO双层阳极材料在镁离子电池中的电位解析及对锂离子电池的不适用性, Journal of Alloys and Compounds, 2024, Volume 981, 25 April 2024, 173697, DOI:
10.1016/j.jallcom.2024.173697
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更早
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Atomistic simulations of Σ3 [110](111) grain boundary in diamond: Structure, stability, and properties
(INT J QUANTUM CHEM 2022)
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Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN-xTB and density functional theory
(J. Comput. Chem. 2021)
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adf/paperofdftb.txt · 最后更改: 2024/03/15 22:43 由 liu.jun