...动性质；密度泛函计算 [gap=960]keywords: supported gold clusters; vibrational properties; density-functional calculations ...
基于52个网页-相关网页
密度泛函理论计算 Density Functional Theory ; DFT
·2,447,543篇论文数据，部分数据来源于NoteExpress
提出一种新的对大体系进行分区密度泛函计算的方法。
A new density functional approach for calculations of large systems is presented.
对适用于含重元素体系的高精度相对论密度泛函计算方法作简要的评述。
The relativistic density functional computational methods applicable to the calculation of systems containing heavy elements with high accuracy are simply reviewed.
本文通过几个简单含碘复合物的相对论密度泛函计算，考察了相对论效应对碘键作用的影响。
This paper has inspected the effect of the relative theory on the function of the bond of idoine through functional calculating of the relative density of several simple compounds containing idoine.
应用推荐