密度泛函理论
计算化学
功能理论
金属
材料科学
化学
计算机科学
冶金
作者
Shi‐Chao Qi,Jun Ichiro Hayashi,Lu Zhang
出处
期刊:RSC Advances
[The Royal Society of Chemistry]
日期:2016-01-01
卷期号:6 (81): 77375-77395
被引量:46
摘要
Recent application of density functional theory (DFT) for metal complexes is reviewed to show the achievements of DFT and the challenges for it, as well as the methods for selecting proper functionals.
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