化学
密度泛函理论
含时密度泛函理论
计算化学
纳米技术
材料科学
作者
Yan Yan,Yu Yang,Na Hou
摘要
The electronic and nonlinear optical (NLO) properties of Al13-X and 2Al13-X (where X represents dianhydrides BPDA, BTDA, ODPA, and 6FDA) were systematically investigated using (time-dependent) density functional theory methods. It...
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