不同取代基对酚羟基抗氧化活性影响的计算研究-其它医学论文-中国论文联盟 关键词】 苯酚化合物 抗氧化 密度泛函 酚羟基 [gap=1785]Key words: phenols; antioxidant; density functional method; phenolic hydroxy
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... functional notation method 功能标示法 density functional method 密度泛函 ; 密度泛函法 configurable functional method 可配置功能法 ...
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local density functional method 局部密度泛函法
density functional method dft 混合密度泛函
relativistic density functional method 相对论密度泛函理论
Density functional theory method 采用密度泛函法
With the development of quantum chemistry and computational technique, especially the successful application of density functional method, the electronic structure and properties of molecules in ground state have been fully understood in theory.
量子化学和计算技术发展到今天，尤其是密度泛函方法的成功应用，分子的基态结构和性质已经在理论上得到了充分的阐述。
参考来源 - 双核金配合物发光性质的量子理论研究·2,447,543篇论文数据，部分数据来源于NoteExpress
The cyclopropanation reaction of ethylene with samarium (II) carbenoid was studied by means of the B3LYP hybrid density functional method.
用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。
Density Functional Theory is a very useful theoretical method to study this kind of materials.
而密度泛函理论就是一种很有效的研究纳米器件的理论方法。
Fitting orthogonal polynomial method for characterizing the functional relationship between the dry density and moisture content of earth-fill in standard compaction test is presented.
提出了描述标准击实试验中土料干密度和含水量之间函数关系的拟合正交多项式方法。
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