Shi-lu Chen. Chemical Empiricism 2.0 at Age of Big Data: Large-scale Prediction of Reaction Pathways Based on Bond Dissociation Energies[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 674-680. doi: 10.1063/1674-0068/28/cjcp1505103
Citation: Shi-lu Chen. Chemical Empiricism 2.0 at Age of Big Data: Large-scale Prediction of Reaction Pathways Based on Bond Dissociation Energies[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 674-680. doi: 10.1063/1674-0068/28/cjcp1505103

Chemical Empiricism 2.0 at Age of Big Data: Large-scale Prediction of Reaction Pathways Based on Bond Dissociation Energies

doi: 10.1063/1674-0068/28/cjcp1505103
Funds:  The author thanks Prof. Yi Luo, Prof. Jun Jiang, Dr. Hao Ren, Dr. Wen-hua Zhang, Dr. Feng Zhang, and Dr. Yue-jie Ai for valuable discussions. This work was supported by the National Natural Science Foundation of China (No.21373027), the Beijing Nova Program (No.Z151100000315055), and the 111 Project (No.B07012).
  • Received Date: 2015-05-20
  • A programmable algorithm using bond dissociation energies has been proposed for the prediction of reaction pathways. It has been successfully applied to a gas-phase reaction of F2+CH3Cl, with the accurate revelation of the most favorable product CF4 and its corresponding reaction pathway. This acts as an inspiring example of chemical empiricism 2.0, and may open the door for the large-scale prediction of reaction pathways at the age of big data.
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Chemical Empiricism 2.0 at Age of Big Data: Large-scale Prediction of Reaction Pathways Based on Bond Dissociation Energies

doi: 10.1063/1674-0068/28/cjcp1505103
Funds:  The author thanks Prof. Yi Luo, Prof. Jun Jiang, Dr. Hao Ren, Dr. Wen-hua Zhang, Dr. Feng Zhang, and Dr. Yue-jie Ai for valuable discussions. This work was supported by the National Natural Science Foundation of China (No.21373027), the Beijing Nova Program (No.Z151100000315055), and the 111 Project (No.B07012).

Abstract: A programmable algorithm using bond dissociation energies has been proposed for the prediction of reaction pathways. It has been successfully applied to a gas-phase reaction of F2+CH3Cl, with the accurate revelation of the most favorable product CF4 and its corresponding reaction pathway. This acts as an inspiring example of chemical empiricism 2.0, and may open the door for the large-scale prediction of reaction pathways at the age of big data.

Shi-lu Chen. Chemical Empiricism 2.0 at Age of Big Data: Large-scale Prediction of Reaction Pathways Based on Bond Dissociation Energies[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 674-680. doi: 10.1063/1674-0068/28/cjcp1505103
Citation: Shi-lu Chen. Chemical Empiricism 2.0 at Age of Big Data: Large-scale Prediction of Reaction Pathways Based on Bond Dissociation Energies[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 674-680. doi: 10.1063/1674-0068/28/cjcp1505103

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