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杨新征研究员

北京市海淀区中关村北一街2号,2#314
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理论与计算金属有机化学、催化剂设计 

课题组致力于金属有机化学与催化的理论与计算研究。利用现代电子结构理论和分子动力学方法,了解催化反应的微观过程,探索化学键活化与重组的规律,设计新型非贵金属催化剂。

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祝贺陈向洋获得研究生国家奖学金!

 

热烈祝贺陈向洋同学获得研究生国家奖学金!陈向洋同学读博期间以第一作者发表研究论文5篇,包括J. Phys. Chem. Lett., Chem. - Eur. J.Catal. Sci. Technol.研究论文4篇,Chem. Rec.综述1篇。其中一篇文章被Chem. - Eur. J.选为Hot paper并在ChemistryViews上予以报道,一篇被Catal. Sci. Technol.作为Outside back cover报道。另有多篇合作论文发表。目前正在撰写Elsevier出版社"The Chemistry of Pincer Compounds (第二版)"的book chapter一章。在这里衷心希望课题组其他同学向陈向洋同学学习,取得更多更好的成果。

  1. Xiangyang Chen, Hongyu Ge, Xinzheng Yang*, "Newly designed manganese and cobalt complexes with pendant amines for the hydrogenation of CO2 to methanol: a DFT study", Catal. Sci. Technol.,2016, accepted. (Outside back cover) DOI: 10.1039/C6CY01551D
     
  2. Xiangyang Chen, Xinzheng Yang*, "Mechanistic insights and computational design of transition metal catalysts for hydrogenation and dehydrogenation reactions", Chem. Rec., 2016, 16 (5), 2364-2378. (Invited personal account) DOI: 10.1002/tcr.201600049
     
  3. Xiangyang Chen, Yuanyuan Jing, Xinzheng Yang*, "Computational design of iron diphosphine complexes with pendant amines for hydrogenation of CO2 to methanol: A mimic of [NiFe]-hydrogenase", Chem. - Eur. J., 2016, 22 (26), 8897-8902. DOI: 10.1002/chem.201600764
     
  4. Xiangyang Chen, Xinzheng Yang*, "Bioinspired design and computational prediction of iron complexes with pendant amines for the production of methanol from CO2 and H2", J. Phys. Chem. Lett., 2016, 7(6), 1035-1041. DOI: 10.1021/acs.jpclett.6b00161
     
  5. Xiangyang Chen, Yuanyuan Jing, Xinzheng Yang*, "Unexpected direct hydride transfer mechanism for the hydrogenation of ethyl acetate to ethanol catalyzed by SNS pincer ruthenium complexes", Chem. - Eur. J., 2016, 22 (6), 1950-1957. (Hot paper, highlighted on ChemistryViews) DOI: 10.1002/chem.201504058