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武大木虫 (著名写手)
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[交流]
【原创】JPCB上院士愤怒了
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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 |
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2楼2009-08-26 14:50:33
kovacs
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3楼2009-08-26 14:52:09
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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
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5楼2009-08-26 15:56:27
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6楼2009-08-26 16:02:29
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9楼2009-08-26 22:41:06
武大
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10楼2009-08-27 12:00:58
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