Computational prediction of small-molecule catalysts.

Computational prediction of small-molecule catalysts.
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DOI:
10.1038/nature07368
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发表时间:
2008-09-18
期刊:
影响因子:
64.8
通讯作者:
Cheong, Paul Ha-Yeon
Cheong, Paul Ha-Yeon
中科院分区:
综合性期刊1区
文献类型:
--
作者:
Houk, K. N.;Cheong, Paul Ha-Yeon

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大多数有机和有机金属催化剂是通过偶然或反复试验发现的,而不是通过合理的设计。然而,计算方法正在迅速成为了解和预测这类催化剂在不对称反应中作用的通用工具。这种方法现在应该被视为催化剂设计的第一道攻击线。
Most organic and organometallic catalysts have been discovered through serendipity or trial and error, rather than by rational design. Computational methods, however, are rapidly becoming a versatile tool for understanding and predicting the roles of such catalysts in asymmetric reactions. Such methods should now be regarded as a first line of attack in the design of catalysts.
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