| 查看: 2450 | 回复: 28 | |||
| 【奖励】 本帖被评价26次，作者nofrunolif增加金币 21.75 个 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[资源]
【分享】一篇DFT理论综述
|
|||
|
很想看懂，但是就是看不懂， 推荐上来看看有需要的没  http://www.whxb.pku.edu.cn/CN/ar ... pe=PDF&id=25817 概念密度泛函理论及近来的一些进展 Conceptual Density Functional Theory and Some Recent Developments LIU Shu (Research Computing Center, University of North Carolina, Chapel Hill, NC 27599 3420, USA) Abstract： Conceptual density functional theory (DFT), also called Density Functional Reactivity Theory or Chemical DFT, is the chemical reactivity theory of DFT. Its framework and some recent developments of Conceptual DFT are briefly reviewed in this article. Introduced in more detail are the reactivity indices such as electronegativity, hardness, softness, Fukui function, electrophilicity index, as well as principles derived from them. Two representative recent developments, the dual descriptor and steric effect quantification, are succinctly summarized. A personal prospective on the future of Conceptual DFT is provided at the end. KeyWords： Conceptual DFT; Electronegativity; Hardness; Softness; Fukui function; Electrophilicity; Dual descriptor; Steric effect |
回复此楼» 收录本帖的淘帖专辑推荐
 资源库 |
» 猜你喜欢
博士去二本高校当辅导员，如何调整心态？
已经有8人回复
-
27细胞生物学申博
已经有5人回复
-
面上有专家说实验设备不是我们单位的
已经有5人回复
-
江苏省自然基金 什么时候出结果
已经有6人回复
-
广西大学-广州大学招聘博士后 欢迎广大优秀人才！！！
已经有11人回复
-
闲聊
已经有3人回复
-
如何查询2026年获批项目名称？
已经有3人回复
-
两块石头
已经有10人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有15人回复
-
面上没中，邀请各位路过的虫友分析一下分数
已经有13人回复
9楼2009-05-13 15:23:09
5楼2009-05-13 08:40:51
7楼2009-05-13 11:08:09
8楼2009-05-13 11:59:08