| 查看: 858 | 回复: 9 | |||
| 当前主题已经存档。 | |||
武大木虫 (著名写手)
|
[交流]
【原创】JPCB上院士愤怒了
|
||
|
On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopt ing It J. Phys. Chem. B, 2009, 113 (31), pp 10905–10915 http://pubs.acs.org/doi/pdfplus/10.1021/jp901709f |
回复此楼» 猜你喜欢
今年春晚有几个节目很不错，点赞！
已经有6人回复
-
基金正文30页指的是报告正文还是整个申请书
已经有3人回复
-
球磨粉体时遇到了大的问题，请指教！
已经有15人回复
-
过年走亲戚时感受到了所开私家车的鄙视链
已经有5人回复
-
情人节自我反思：在爱情中有过遗憾吗？
已经有5人回复
-
江汉大学解明教授课题组招博士研究生/博士后
已经有3人回复
2楼2009-08-26 14:50:33
kovacs
至尊木虫 (职业作家)
～～——××
- 应助: 28 (小学生)
- 贵宾: 1.56
- 金币: 19686.5
- 散金: 1628
- 红花: 10
- 沙发: 1
- 帖子: 4094
- 在线: 294.6小时
- 虫号: 542201
- 注册: 2008-04-09
- 性别: GG
- 专业: 高分子材料结构与性能
3楼2009-08-26 14:52:09
xgyanger
木虫 (著名写手)
- 应助: 17 (小学生)
- 金币: 1731.8
- 散金: 1801
- 红花: 13
- 帖子: 1093
- 在线: 385.1小时
- 虫号: 591071
- 注册: 2008-09-01
- 专业: 电化学
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
小木虫(金币+0.5):给个红包，谢谢回帖交流
|
ABSTRACT: In recent years, the EVB has become a widely used tool in the QM/MM modeling of reactions in condensed phases and in biological systems, with ever increasing popularity. However, despite the fact that its power and validity have been repeatedly established since 1980, a recent work (Valero, R.; et al. J. Chem. Theory Comput. 2009, 5, 1) has strongly criticized this approach, while not discussing the fact that one of the authors is effectively using it himself for both gas-phase and solution studies. Here, we have responded to the most serious unjustified assertions of that paper, covering both the more problematic aspects of that work and the more complex scientific aspects. Additionally, we have demonstrated that the poor EVB results shown in Valero et al. which where presented as verification of the unreliability of the EVB model were in fact obtained by the use of incorrect parameters, without comparing to the correct surface obtained by our program. 一篇paper引发的血案？ |
4楼2009-08-26 15:30:36
kovacs
至尊木虫 (职业作家)
～～——××
- 应助: 28 (小学生)
- 贵宾: 1.56
- 金币: 19686.5
- 散金: 1628
- 红花: 10
- 沙发: 1
- 帖子: 4094
- 在线: 294.6小时
- 虫号: 542201
- 注册: 2008-04-09
- 性别: GG
- 专业: 高分子材料结构与性能
5楼2009-08-26 15:56:27
yangliu29
金虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1786.9
- 帖子: 63
- 在线: 15.5小时
- 虫号: 798861
- 注册: 2009-06-25
- 性别: GG
- 专业: 聚合物共混与复合材料
6楼2009-08-26 16:02:29
luyaozju
金虫 (小有名气)
- 应助: 4 (幼儿园)
- 金币: 1376.9
- 散金: 5
- 帖子: 276
- 在线: 55小时
- 虫号: 646501
- 注册: 2008-11-05
- 性别: GG
- 专业: 功能与智能高分子
7楼2009-08-26 16:43:48
8楼2009-08-26 17:17:49
9楼2009-08-26 22:41:06
武大
木虫 (著名写手)
- 应助: 1 (幼儿园)
- 贵宾: 0.368
- 金币: 3241.8
- 散金: 235
- 红花: 3
- 帖子: 1164
- 在线: 104小时
- 虫号: 320352
- 注册: 2007-03-10
- 专业: 高分子合成化学
10楼2009-08-27 12:00:58