| 查看: 2377 | 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。 | |||
[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
时间戳他又来了
已经有17人回复
-
系统今天又提示维护了，估计离放榜不远了
已经有9人回复
-
产物和副产物价值比较
已经有4人回复
-
这个自发加氧反应的机理是什么？
已经有7人回复
-
J-J-W不为人知的一面
已经有19人回复
-
没消息就是被刷了呗
已经有14人回复
-
微信指数没变化，科研之友没阅读
已经有8人回复
-
这种情况还有戏吗
已经有11人回复
-
同事接到电话了，我却没有
已经有4人回复
-
准备明年的基金了
已经有5人回复
5楼2009-05-13 08:40:51
6楼2009-05-13 08:47:03
7楼2009-05-13 11:08:09
8楼2009-05-13 11:59:08
9楼2009-05-13 15:23:09
11楼2009-05-13 16:36:57
12楼2009-05-13 16:38:51
18楼2009-05-13 23:38:37
19楼2009-05-14 00:39:30
29楼2009-05-14 16:18:05
简单回复
wuli82楼
2009-05-12 22:56
回复
2009-05-13 07:46
回复
2009-05-13 08:15
回复
liujianhua10楼
2009-05-13 16:18
回复
shenhuxi13楼
2009-05-13 18:20
回复
xshk14楼
2009-05-13 18:55
回复
dingwf15楼
2009-05-13 19:03
回复
chensthjkl16楼
2009-05-13 20:09
回复
NKDMS17楼
2009-05-13 21:29
回复
nieqiue20楼
2009-05-14 08:32
回复
chenfuzi21楼
2009-05-14 08:38
回复
xinyiyisheng22楼
2009-05-14 08:59
回复
zkygh200723楼
2009-05-14 11:31
回复
谢谢分享！
wenmenkui24楼
2009-05-14 12:44
回复
xmc836225楼
2009-05-14 13:03
回复
zch20375526楼
2009-05-14 14:07
回复
cocolv27楼
2009-05-14 14:44
回复
awmc200828楼
2009-05-14 15:56
回复