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Computational prediction of small-molecule catalysts

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  • K. N. Houk

    (K. N. Houk and Paul Ha-Yeon Cheong are at the University of California, Los Angeles, 607 Charles E. Young Drive East, Los Angeles, California 90095, USA.)

  • Paul Ha-Yeon Cheong

    (K. N. Houk and Paul Ha-Yeon Cheong are at the University of California, Los Angeles, 607 Charles E. Young Drive East, Los Angeles, California 90095, USA.)

Abstract

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.

Suggested Citation

  • K. N. Houk & Paul Ha-Yeon Cheong, 2008. "Computational prediction of small-molecule catalysts," Nature, Nature, vol. 455(7211), pages 309-313, September.
    • Handle: RePEc:nat:nature:v:455:y:2008:i:7211:d:10.1038_nature07368
    DOI: 10.1038/nature07368
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    Cited by:

    1. Zi-Jing Zhang & Shu-Wen Li & João C. A. Oliveira & Yanjun Li & Xinran Chen & Shuo-Qing Zhang & Li-Cheng Xu & Torben Rogge & Xin Hong & Lutz Ackermann, 2023. "Data-driven design of new chiral carboxylic acid for construction of indoles with C-central and C–N axial chirality via cobalt catalysis," Nature Communications, Nature, vol. 14(1), pages 1-9, December.
    2. Shu-Wen Li & Li-Cheng Xu & Cheng Zhang & Shuo-Qing Zhang & Xin Hong, 2023. "Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge," Nature Communications, Nature, vol. 14(1), pages 1-12, December.

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