中国科学院化学研究所导师教师师资介绍简介-杨新征

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课题组长

杨新征研究员
北京市海淀区中关村北一街2号，2#314
邮编：100190
电话：
邮件：xyang@iccas.ac.cn

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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。

课题组动态
名称日期

祝贺刘晓云文章被Catalysts接受发表！ 2020-03-07
祝贺胡志运文章被Catalysis Science & Technology接受发表！ 2020-02-22
祝贺李荣荣文章被Journal of Physical Chemistry A接受发表！ 2019-10-30
祝贺邱兵文章被Frontiers in Chemistry接受发表！ 2019-08-31
祝贺王婉文章被Chemical Communications接受发表！ 2019-07-17
祝贺闫秀丽、邱兵、钱方远顺利通过学位论文答辩！ 2019-05-17
祝贺王婉文章被Dalton Transactions接受发表！ 2019-05-02
祝贺闫秀丽文章被New Journal of Chemistry接受发表！ 2019-04-30
祝贺闫秀丽文章被Inorganic Chemistry接受发表！ 2019-04-16
课题组合作文章被Organic Chemistry Frontiers接受发表！ 2019-02-15

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课题组成员
课题组长
在职员工招聘中
在读学生王婉
胡志运
左政
李荣荣
刘晓云
项目聘用
毕业学生

课题组长
杨新征 博士，研究员，博士生导师
中国科学院化学研究所
分子动态与稳态结构国家重点实验室
北京市海淀区中关村北一街2号，2#314
邮编：100190
电话：
邮件：xyang@iccas.ac.cn
?
ResearcherID: F-6893-2010
Scopus Author ID:
ORCID: 0000-0002-2036-1220
1995-1999，理学学士，南开大学物理学院，凝聚态物理专业
1999-2004，理学博士，南开大学现代光学研究所，光学专业，导师：林美荣教授
2004-2005，博士后，UT Austin化学与生物化学系，James E. Boggs教授课题组
2005-2010，博士后，Texas A&M University化学系，Michael B. Hall教授课题组
2010-2013，助理研究员，UC Berkeley化学学院计算中心
2013-至今，研究员，课题组长，中国科学院化学研究所分子动态与稳态结构国家重点实验室
在J. Am. Chem. Soc.,Angew. Chem. Int. Ed.,ACS Catal.,J. Phys. Chem. Lett.,Chem. Commun.等学术期刊发表论文90余篇（他引2000余次，H-index = 26）。主持国家自然科学基金面上项目3项。
（更新于2020年3月）

课题组成员
课题组长
在职员工招聘中
在读学生王婉
胡志运
左政
李荣荣
刘晓云
项目聘用
毕业学生

在职员工
?
欢迎应聘！招聘信息

课题组成员
课题组长
在职员工招聘中
在读学生王婉
胡志运
左政
李荣荣
刘晓云
项目聘用
毕业学生

在读学生
王婉
胡志运
左政
李荣荣
刘晓云

课题组成员
课题组长
在职员工招聘中
在读学生王婉
胡志运
左政
李荣荣
刘晓云
项目聘用
毕业学生

项目聘用
?
暂无

课题组成员
课题组长
在职员工招聘中
在读学生王婉
胡志运
左政
李荣荣
刘晓云
项目聘用
毕业学生

毕业学生
闫秀丽，理学博士，2019，河北工程大学讲师
邱兵，理学博士，2019，中科创星
钱方远，理学硕士，2019，招联金融
葛鸿宇，理学博士，2018，中国建设银行北京分行
陈向洋，理学博士，2017，UCLA化学与生物化学系Kendall N. Houk课题组博士后
姬铭松，理学博士，2016，南京大学王新平课题组博士后
董春华，理学博士，2016，邯郸学院化学系副教授

研究领域
理论与计算化学、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基础性、前瞻性理论研究。使用现代计算量子化学方法和分子动力学理论，了解催化反应机理和动力学过程，发展惰性化学键活化与转化方式，设计新型非贵金属催化剂。目前的主要研究内容为：
1、氢气的活化、储存与制备
2、二氧化碳的催化转化与利用
3、羰基化合物加氢与醇类分子脱氢反应
4、不对称催化加氢

科研成果
1、二氧化碳催化加氢反应机理研究与催化剂设计

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. (Back cover) DOI: 10.1039/C6CY01551D
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, 1035-1041. DOI: 10.1021/acs.jpclett.6b00161
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, 8897-8902. DOI: 10.1002/chem.
Xinzheng Yang, "Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide", Chem. Commun., 2015, 51, 13098-13101. DOI: 10.1039/C5CC03372A

Xinzheng Yang, "Hydrogenation of carbon dioxide catalyzed by PNP pincer iridium, iron and cobalt complexes: A computational design of base metal catalysts", ACS Catal. 2011, 1, 849-854. DOI: 10.1021/cs**
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2、钌配合物催化光解水反应机理研究

Xinzheng Yang, Michael B. Hall, "Mechanism of water splitting and oxygen?oxygen bond formation by a mononuclear ruthenium complex", J. Am. Chem. Soc. 2010, 132, 120-130. DOI: 10.1021/ja**
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3、镍配合物催化硼烷氨脱氢反应机理研究

Xinzheng Yang, Michael B. Hall, "The catalytic dehydrogenation of ammonia?borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon?hydrogen activation", J. Am. Chem. Soc. 2008, 130, 1798-1799. DOI: 10.1021/ja**
Xinzheng Yang, Michael B. Hall, "Density functional theory study of the mechanism for Ni(NHC)₂ catalyzed dehydrogenation of ammonia?borane for chemical hydrogen storage", J. Organomet. Chem. 2009, 694, 2831-2838. (Invited contribution for "Organometallics for Energy Conversion" special issue) DOI:10.1016/j.jorganchem.2009.04.018
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4、单铁氢化酶催化氢分子活化机理研究

Xinzheng Yang,Michael B. Hall, "Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe?H^δ????H^δ+?O, bond and methenyl-H₄MPT⁺triggered hydride transfer", J. Am. Chem. Soc. 2009, 131, 10901-10908. DOI: 10.1021/ja902689n
Xinzheng Yang, Michael B. Hall, "Trigger mechanism for the catalytic hydrogen activation by monoiron (iron?sulfur cluster-free) hydrogenase", J. Am. Chem. Soc. 2008, 130, 14036-14037. DOI:10.1021/ja804364p

荣誉获奖
杨新征
王大珩光学奖（高校学生奖），中国光学学会，2003

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全部论文
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2020
Yong Liu, Huiping Hu, Ling Xu, Bing Qiu, Jie Liang, Fang Ding, Kang Wang, Manman Chu, Wei Zhang*, Ming Ma, Bo Chen*, Xinzheng Yang, and Yong Sheng Zhao*, "Orientation-controlled 2D anisotropic and isotropic photon transport in Co-crystal polymorph microplates", Angew. Chem. Int. Ed. 2020, 59 (11), 4456-4463. DOI:10.1002/anie.
Xiaoyun Liu, Bing Qiu, Xinzheng Yang*, "Bioinspired design and computational prediction of SCS nickel pincer complexes for hydrogenation of carbon dioxide", Catalysts, 2020,10 (3), 319. DOI:10.3390/catal**
Zhiyun Hu, Hongyu Ge, Xinzheng Yang*, "Binuclear O₂ activation and hydrogen transfer mechanism for aerobic oxidation of alcohols", Catal. Sci. Technol., 2020, accepted. DOI: 10.1039/D0CY00025F
2019
Rongrong Li, Xinzheng Yang*, "Computational study of the substituent effects for the spectroscopic properties of thiazolo[5,4-d]thiazole derivatives", J. Phys. Chem. A, 2019, 123 (46), 10102-10108. DOI: 10.1021/acs.jpca.9b08638
Bing Qiu, Wan Wang, Xinzheng Yang*, "Computational prediction of ammonia-borane dehydrocoupling and transfer hydrogenation of ketones and imines catalyzed by SCS nickel pincer complexes", Front. Chem., 2019, 7, 627.DOI: 10.3389/fchem.2019.00627
Wan Wang, Xinzheng Yang*, "Mechanistic insights into asymmetric transfer hydrogenation of pyruvic acid catalysed by chiral osmium complexes with formic acid assisted proton transfer",Chem. Commun.,2019, 55 (65), Chem. Commun., 2019,55, 9633-9636" >9633-9636.DOI: 10.1039/C9CC04760C
Wan Wang, Bing Qiu, Xinzheng Yang*, "Computational prediction of pentadentate iron and cobalt complexes as a mimic of mono-iron hydrogenase for hydrogenation of carbon dioxide to methanol",Dalton Trans.,2019, 48 (23), 8034-8038.DOI: 10.1039/C9DT01405E
Xiuli Yan, Xinzheng Yang*, "Mechanistic insights and computational design of half-sandwich iridium and rhodium complexes for hydrogenation of quinoline", New J. Chem.,2019, 43 (22), 8459-8464.DOI: 10.1039/C9NJ00835G
Xiuli Yan, Hongyu Ge, Xinzheng Yang*, "Hydrogenation of CO2 to methanol catalyzed by Cp*Co complexes: Mechanistic insights and ligand design", Inorg. Chem., 2019, 58 (9), 5494-5502. DOI: 10.1021/acs.inorgchem.8b03214
Xinzhe Tian, Xinqiang Cheng, Xinzheng Yang, Yun-Lai Ren*, Kaisheng Yao, Huiyong Wang, Jianji Wang*, "Aerobic conversion of benzylic sp³ C–H in diphenylmethanes and benzyl ethers to C=O bonds under catalyst-, additive- and light-free conditions", Org. Chem. Front., 2019, 6 (7), 952-958. DOI: 10.1039/C9QO00004F
Bing Qiu, Wan Wang, Xinzheng Yang*, "Computational design of SCS nickel pincer complexes for asymmetric transfer hydrogenation of 1-acetonaphthone",Catalysts,2019, 9(1), 101.DOI:10.3390/catal**
Xiaoxiao Yu, Zhenzhen Yang, Bing Qiu, Shien Guo, Peng Yang, Bo Yu, Hongye Zhang, Yanfei Zhao, Xinzheng Yang*, Buxing Han, Zhimin Liu*, "EosinY‐functionalized conjugated organic polymers for visible‐light driven CO₂reduction with H₂O to CO with high efficiency",Angew. Chem. Int. Ed.,2019,58(2), 632-636.DOI:10.1002/anie.
Fangyuan Qian, Xiangyang Chen, Xinzheng Yang*, "DFT and AIMD prediction of a SNS manganese pincer complex for hydrogenation of acetophenone",Chem. Phys. Lett.,2019,714, 37-44.DOI:10.1016/j.cplett.2018.10.056
2018
Manman Chu, Bing Qiu, Wei Zhang, Zhonghao Zhou, Xinzheng Yang, Yongli Yan, Jiannian Yao, Yong Jun Li*, Yong Sheng Zhao*, "Tailoring the energy levels and cavity structures toward organic cocrystal microlasers", ACS Appl. Mater. Interfaces, 2018, 10 (49), 42740-42746. DOI:10.1021/acsami.8b16294
Xiuli Yan, Hongyu Ge, Xinzheng Yang*, "Unexpected concerted two-proton transfer for the amination of formic acid to formamide catalysed by Mn bipyridinol complexes", Catal. Sci. Technol., 2018, 8 (22), 5735-5739.DOI:10.1039/C8CY01424H
Jing Shi, Bowen Hu, Peng Ren, Shu Shang, Xinzheng Yang*, Dafa Chen*, "Synthesis and reactivity of metal-ligand cooperative bifunctional ruthenium hydride complexes: Active catalysts for β-alkylation of secondary alcohols with primary alcohols", Organometallics, 2018, 37(16), 2795-2806. DOI: 10.1021/acs.organomet.8b00432
Xiuli Yan, Xinzheng Yang*, "Mechanistic insights into iridium catalysed hydrogenation of ethyl acetate to ethanol: A DFT study",Dalton Trans.,2018,47 (30), 10172-10178.DOI: 10.1039/C8DT02401D
Ting Zhu, Xiaoxi Wu, Xinzheng Yang, Bigyan Sharma, Na Li, Jiaming Huang, Wentao Wang, Wang Xing, Zhenwen Zhao, and Hui Huang*, "One-pot catalytically cleave C=S double bonds by Pd catalysts at room temperature", Inorg. Chem., 2018, 57 (15), 9266-9273. DOI: 10.1021/acs.inorgchem.8b01275
Xiuli Yan, Xinzheng Yang*, "Mechanistic insights into iridium catalyzed disproportionation of formic acid to CO₂ and methanol: A DFT study", Organometallics, 2018. 37 (10), 1519-1525. DOI: 10.1021/acs.organomet.7b00913
Xinzheng Yang, Thomas Strassner, "Modern computational organometallic chemistry", J. Organomet. Chem., 2018, 864, 1.DOI: 10.1016/j.jorganchem.2018.04.020
Sufang Han, Wei Zhang, Bing Qiu, Haiyun Dong, Wenjie Chen, Manman Chu, Yingying Liu, Xinzheng Yang, Fengqin Hu*, Yong Sheng Zhao*, "Controlled assembly of organic composite microdisk/microwire heterostructures for output coupling of dual-color lasers", Adv. Opt. Mater., 2018, 6 (5), **. DOI: 10.1002/adom.
Xinzheng Yang*, Xiangyang Chen, "Mechanistic insights and computational prediction of base metal pincer complexes for catalytic hydrogenation and dehydrogenation reactions", Pincer Compounds: Chemistry and Applications. David Morales-Morales, Ed., Elsevier, 2018, 101-110. eBook ISBN: 26
2017
Bing Qiu, Xinzheng Yang*, "A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization", Chem. Commun., 2017, 53 (83), 11410-11413. DOI: 10.1039/C7CC06416K
De-Shan Bin, Zi-Xiang Chi, Yutao Li, Ke Zhang, Xinzheng Yang, Yong-Gang Sun, Jun-Yu Piao, An-Min Cao*, Li-Jun Wan*, "Controlling the compositional chemistry in single nanoparticles for functional hollow carbon nanospheres", J. Am. Chem. Soc. 2017, 139 (38), 13492-13498. DOI: 10.1021/jacs.7b07027
Jing Shi, Bowen Hu, Xiangyang Chen, Shu Shang, Danfeng Deng, Yanan Sun, Weiwei Shi, Xinzheng Yang*, Dafa Chen*, "Synthesis, reactivity and catalytic transfer hydrogenation activity of ruthenium complexes bearing NNN tridentate ligands: Influence of the secondary coordination sphere", ACS Omega, 2017, 2 (7), 3406-3416. DOI: 10.1021/acsomega.7b00410
Hongyu Ge, Xiangyang Chen, Xinzheng Yang*, "Hydrogenation of carbon dioxide to methanol catalyzed by iron, cobalt, and manganese cyclopentadienone complexes: Mechanistic insights and computational design", Chem. - Eur. J. 2017, 23 (37), 8850-8856. (Front cover, Very important paper) Cover Picture, Cover Profile, DOI: 10.1002/chem.
Zheng Wang, Xiangyang Chen, Bo Liu, Qing-bin Liu*, Gregory A. Solan, Xinzheng Yang*, Wen-Hua Sun*, "Cooperative interplay between a flexible PNN-Ru(II) complex and a NaBH₄ additive in the efficient catalytic hydrogenation of esters",Catal. Sci. Technol.,2017, 7 (6), 1297-1304. (Inside front cover) DOI: 10.1039/C6CY02413K
Chunhua Dong, Mingsong Ji, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Mechanisms of the transfer hydroformylation catalyzed by rhodium, cobalt, and iridium complexes: Insights from density functional theory study", J. Organomet. Chem.,2017,833, 71-79.DOI: 10.1016/j.jorganchem.2017.01.021
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.,2017, 7 (2), 348-355. (Outside back cover)DOI: 10.1039/C6CY01551D
Chunhua Dong, Mingsong Ji, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Reaction mechanisms of CO₂ reduction to formaldehyde catalyzed by hourglass Ru, Fe, and Os complexes: A density functional theory study", Catalysts, 2017, 7 (1), 5. (Invited contribution for special issue: Ruthenium Catalysts) DOI: 10.3390/catal**
2016
Hongyu Ge, Yuanyuan Jing, Xinzheng Yang*, "Computational design of cobalt catalysts for hydrogenation of carbon dioxide and dehydrogenation of formic acid", Inorg. Chem., 2016,55 (23), 12179-12184. DOI: 10.1021/acs.inorgchem.6b01723
Hongyu Ge, Xiangyang Chen, Xinzheng Yang*, "A mechanistic study and computational prediction of iron, cobalt and manganese cyclopentadienone complexes for hydrogenation of carbon dioxide", Chem. Commun.,2016, 52 (84), 12422-12425.(Outside back cover)DOI: 10.1039/C6CC05069G
Bowen Hu, Xiangyang Chen, Dawei Gong, Wen Cui, Xinzheng Yang*, Dafa Chen*, "Reversible CO dissociation of tricarbonyl iodide [Fe]-hydrogenase models ligating acylmethylpyridyl ligands", Organometallics, 2016,35 (17), 2993-2998. DOI: 10.1021/acs.organomet.6b00524
Yuanyuan Jing, Xiangyang Chen, Xinzheng Yang*, "Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H₂ and CO₂", J. Organomet. Chem.,2016, 820, 55-61. DOI: 10.1016/j.jorganchem.2016.07.020
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 forspecial issue: New Challenges for Catalysis from Theory to Experiment) DOI: 10.1002/tcr.
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.
邱兵, 景园园*, 杨新征*, "天然光合放氧反应的理论研究进展", 化学通报, 2016, 79, 579-583. Link
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
Mingsong Ji, Chunhua Dong, Xinzheng Yang*, "Density functional theory prediction of cobalt pincer complexes for catalytic dehydrogenation of ethanol", J. Coord. Chem., 2016, 69, 1380-1387. DOI: 10.1080/**.2016.**
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 the ChemistryViews) DOI: 10.1002/chem.
Mingsong Ji, Chunhua Dong, Huaye Zhang, Xinzheng Yang*, "Light?induced reaction of benzene with carbonates", Chin. J. Chem. Phys., 2016, 29, 319-324. DOI: 10.1063/1674-0068/29/cjcp**
Bing Pan, Bo Liu, Erlin Yue, Qingbin Liu*, Xinzheng Yang, Zheng Wang, and Wen-Hua Sun*, "A ruthenium catalyst with unprecedented effectiveness for the coupling cyclization of g-aminoalcohols and secondary alcohols", ACS Catal.,2016, 6 (2), 1247-1253. DOI: 10.1021/acscatal.5b02638
2015
Yuanyuan Jing, Xiangyang Chen, Xinzheng Yang*, "Computational mechanistic study of the hydrogenation and dehydrogenation reactions catalyzed by cobalt pincer complexes", Organometallics,2015, 34(24), 5716-5722. DOI: 10.1021/acs.organomet.5b00798
Xinzheng Yang*, "Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide", Chem. Commun.,2015, 51 (66), 13098-13101. DOI: 10.1039/C5CC03372A
Chunhua Dong, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Mechanistic study and ligand design for the formation of zinc formate complexes from zinc hydride complexes and carbon dioxide", Organometallics,2015, 34(1), 121-126.DOI: 10.1021/om500985q
2014
Andrew C. Lane, Matthew V. Vollmer, Charles H. Laber, Doris Y. Melgarejo, Gina M. Chiarella, John P. Fackler, Jr., Xinzheng Yang, Gary A. Baker, Justin R. Walensky*, "Multinuclear copper(I) and silver(I) amidinate complexes: Synthesis, luminescence, and CS2insertion reactivity", Inorg. Chem., 2014, 53, 11357-11366. DOI: 10.1021/ic501694d
Juan Qiao, Chuanfang Chen, Li Qi*, Meirong Liu, Ping Dong, Qin Jiang, Xinzheng Yang*, Xiaoyu Mu, Lanqun Mao, "Intracellular temperature sensing by a ratiometric fluorescent polymer thermometer", J. Mater. Chem. B, 2014, 2, 7544-7550. DOI: 10.1039/c4tb01154f
Xiaoyu Mu, Li Qi*, Juan Qiao, Xinzheng Yang*, Huimin Ma, "Enantioseparation of dansyl amino acids and dipeptides by chiral ligand exchange capillary electrophoresis based on Zn(II)-L-hydroxyproline complexes coordinating with γ-cyclodextrins", Anal. Chim. Acta,2014, 846, 68-74.DOI: 10.1016/j.aca.2014.07.022
Xinzheng Yang*, "Mechanistic insights into ruthenium-catalyzed production of H₂ and CO₂ from methanol and water: A DFT study", ACS Catal., 2014, 4, 1129-1133. DOI: 10.1021/cs500061u
2013
Xinzheng Yang*, "A self-promotion mechanism for efficient dehydrogenation of ethanol catalyzed by pincer ruthenium and iron complexes: Aliphatic vs. aromatic ligands", ACS Catal., 2013, 3, 2684-2688. DOI: 10.1021/cs400862x
Michael I. Lipschutz, Xinzheng Yang, Ruchira Chatterjee, T. Don Tilley*, "A structurally rigid bis(amido) ligand framework in low-coordinate Ni(I), Ni(II), and Ni(III) analogues provides access to a Ni(III) methyl complex via oxidative addition", J. Am. Chem. Soc.,2013, 135, 15298-15301. DOI: 10.1021/ja408151h
Xinzheng Yang*, "Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer", Dalton Trans., 2013, 42, 11987-11991. DOI: 10.1039/C3DT50908G
Richard D. Adams*, Mingwei Chen, Gaya Elpitiya, Xinzheng Yang*, Qiang Zhang, "Semibridging phenyl ligands in iridium?copper and ?silver cluster compounds: Synthesis, structures and bonding", Organometallics,2013, 32, 2416-2426. DOI: 10.1021/om400133w
Li Dang, Mohamed F. Shibl, Xinzheng Yang, Daniel J. Harrison, Aiman Alak, Alan J. Lough, Ulrich Fekl*, Edward N. Brothers*, Michael B. Hall*, "Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: The reaction mechanism involves reduced, dimetallic intermediates", Inorg. Chem.,2013, 52, 3711-3723. DOI: 10.1021/ic302236u
2012
Xinzheng Yang*, "DFT and QTAIM study of intramolecular and intermolecular Fe?H^δ????H^δ+?O dihydrogen bonds", J. Clust. Sci., 2012, 23, 703-711. (Invited contribution to "Richard D. Adams 65th Birthday Issue") DOI: 10.1007/s10876-012-0479-6
Xinzheng Yang*, "Metal hydride and ligand proton transfer mechanism for the hydrogenation of dimethyl carbonate to methanol catalyzed by a pincer ruthenium complex", ACS Catal.,2012, 2, 964-970. DOI: 10.1021/cs**
Richard D. Adams*, Mingwei Chen, Xinzheng Yang*, "Iridium?gold cluster compounds: Syntheses, structures and an unusual ligand-induced skeletal rearrangement", Organometallics,2012, 31, 3588-3598. DOI: 10.1021/om**
Eric J. Sundstrom, Xinzheng Yang, Hemamala I. Karunadasa, Sara V. Thoi, Christopher J. Chang, Jeffrey R. Long, Martin Head-Gordon*, "A computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst", J. Am. Chem. Soc., 2012, 134, 5233-5242.DOI: 10.1021/ja210949r
Li Dang, Mohamed F. Shibl, Xinzheng Yang, Aiman Alak, Daniel J. Harrison, Ulrich Fekl*, Edward N. Brothers*, Michael B. Hall*, "The mechanism of alkene addition to a nickel bis(dithiolene): The role of the reduced metal complex",J. Am. Chem. Soc.,2012, 134, 4481-4484. DOI: 10.1021/ja**
Robert J. Wright, Wei Zhang, Xinzheng Yang*, Meg Fasulo, T. Don Tilley*, "Isolation, observation, and computational modeling of proposed intermediates in catalytic proton reductions with the hydrogenase mimic Fe₂(CO)₆S₂C₆H₄", Dalton Trans., 2012, 41, 73-82. DOI: 10.1039/C1DT11428J
Li Dang, Xinzheng Yang, Edward N. Brothers*, Michael B. Hall*, "Computational studies on ethylene addition to nickel bis(dithiolene)", J. Phys. Chem. A, 2012, 116, 476-482. DOI: 10.1021/jp205971b
2011
Chang Won Yoon, Kurt F. Hirsekorn, Michael L. Neidig, Xinzheng Yang, T. Don Tilley*, "Mechanism of the decomposition of aqueous hydrogen peroxide over heterogeneous TiSBA15 and TS-1 selective oxidation catalysts: Insights from spectroscopic and DFT studies", ACS Catal., 2011, 1, 1665-1678.DOI: 10.1021/cs**
Richard D. Adams*, Qiang Zhang, Xinzheng Yang*, "Two dimensional bimetallic carbonyl cluster complexes with new properties and reactivities", J. Am. Chem. Soc., 2011, 133, 15950-15953. DOI: 10.1021/ja207840w
Xinzheng Yang*, "Unexpected direct reduction mechanism for hydrogenation of ketones catalyzed by iron PNP pincer complexes", Inorg. Chem.,2011, 50, 12836-12843. DOI: 10.1021/ic**
Xinzheng Yang*, "Hydrogenation of carbon dioxide catalyzed by PNP pincer iridium, iron and cobalt complexes: A computational design of base metal catalysts", ACS Catal., 2011, 1, 849-854. DOI: 10.1021/cs**
Michael W. George*, Michael B. Hall*, Peter Portius, Michael Towrie, Xue-Zhong Sun,Xinzheng Yang, "Combined experimental and theoretical investigation into C?H activation of cyclic alkanes by Cp′Rh(CO)₂ (Cp′ = η⁵-C₅H₅ or η⁵-C₅Me₅)", Dalton Trans., 2011, 40, 1751-1757. DOI: 10.1039/c0dt00661k
2005 ~ 2010 (Postdoc)
Michael W. George*, Michael B. Hall*, Omar S. Jina, Peter Portius, Xue-Zhong Sun, Michael Towrie, Hong Wu, Xinzheng Yang, Sne?ana D. Zaric, "Understanding the factors affecting the activation of alkane by Cp′Rh(CO)₂ (Cp′ = Cp or Cp*)",Proc. Natl. Acad. Sci. USA,2010, 107, 20178-20183. DOI: 10.1073/pnas.
Xinzheng Yang, Michael B. Hall*, "Unexpected μ-oxo five-member ring intermediates for oxygen atom transfer between osmium complexes", J. Coord. Chem.,2010, 63, 2846-2853. (Invited contribution for "Rudi van Eldik" special issue) DOI: 10.1080/**.2010.506612
Xinzheng Yang, Michael B. Hall*, "Mechanism of water splitting and oxygen?oxygen bond formation by a mononuclear ruthenium complex", J. Am. Chem. Soc., 2010, 132, 120-130. DOI: 10.1021/ja**
Thomas M. Douglas, Adrian B. Chaplin, Andrew S. Weller*, Xinzheng Yang, Michael B. Hall*, "Monomeric and oligomeric amine?borane σ-complexes of rhodium: Intermediates in the catalytic dehydrogenation of amine?boranes",J. Am. Chem. Soc., 2009, 131, 15440-15456. DOI: 10.1021/ja906070r
Xinzheng Yang, Michael B. Hall*, "Monoiron hydrogenase catalysis: Hydrogen activation with the formation of a dihydrogen, Fe?H^δ????H^δ+?O, bond and methenyl-H₄MPT⁺ triggered hydride transfer", J. Am. Chem. Soc., 2009, 131, 10901-10908. DOI: 10.1021/ja902689n
Xinzheng Yang, Michael B. Hall*, "Density functional theory study of the mechanism for Ni(NHC)₂ catalyzed dehydrogenation of ammonia?borane for chemical hydrogen storage", J. Organomet. Chem.,2009, 694, 2831-2838. (Invited contribution for "Organometallics for Energy Conversion" special issue)DOI:10.1016/j.jorganchem.2009.04.018
Xinzheng Yang, Michael B. Hall*, "Density functional theory study of the reaction mechanism for competitive carbon?hydrogen and carbon?halogen bond activations catalyzed by transition metal complexes", J. Phys. Chem. A, 2009, 113, 2152-2157.DOI: 10.1021/jp809272y
Richard D. Adams*, Michael B. Hall*, William C. Pearl Jr., Xinzheng Yang, "Transformations and reactions of Re₂(CO)₈(μ-SbPh₂)(μ-H) induced by the addition of a platinum(tri-t-butylphosphine) group", Inorg. Chem.,2009, 48, 652-662. DOI: 10.1021/ic801876s
Xinzheng Yang, Michael B. Hall*, "Trigger mechanism for the catalytic hydrogen activation by monoiron (iron?sulfur cluster-free) hydrogenase", J. Am. Chem. Soc., 2008, 130, 14036-14037. DOI:10.1021/ja804364p
Richard D. Adams*, Erin Boswell, Michael B. Hall*,Xinzheng Yang, "Activation of hydrogen and related small molecules by the unsaturated cluster complexPtOs₃(CO)₇(PBu^t₃)(μ-PBu^t₂)(μ₄-CHCMeCH)", Organometallics, 2008, 27, 4938-4947. DOI: 10.1021/om800467v
Xinzheng Yang, Michael B. Hall*, "The catalytic dehydrogenation of ammonia?borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon?hydrogen activation", J. Am. Chem. Soc., 2008, 130, 1798-1799. DOI: 10.1021/ja**
Richard D. Adams*, Burjor Captain, Michael B. Hall*, Eszter Trufan, Xinzheng Yang, "The synthesis, characterization and electronic structures of a novel series of two-dimensional trimetallic cluster complexes, Ru₃(CO)₉(μ-SnPh₂)₃[Pt(PBu^t₃)]_x, x = 0 – 3", J. Am. Chem. Soc., 2007, 129, 12328-12340. DOI: 10.1021/ja074527o
Xinzheng Yang, Michael B. Hall*, "An apparent violation of microscopic reversibility: Mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes", J. Am. Chem. Soc., 2007, 129, 1560-1567. DOI: 10.1021/ja065428y
Xinzheng Yang, James E. Boggs*, "Extensive ab initio study of the valence and low-lying Rydberg states of BBr including spin-orbit coupling", J. Chem. Phys., 2006, 124, 194307. DOI: 10.1063/1.**
Xinzheng Yang, James E. Boggs*, "Extensive ab initio study of the electronic states of SCl including spin-orbit coupling", J. Chem. Phys., 2005, 123, 184304. DOI: 10.1063/1.**
Xinzheng Yang, James E. Boggs*, "Ab initio study of the electronic states of BS including spin-orbit coupling", Chem. Phys. Lett.,2005, 410, 269-274. DOI:10.1016/j.cplett.2005.05.089
Xinzheng Yang and James E. Boggs*, "Ground and valence-excited states of SF: A multireference configuration interaction with single and double excitations + Q study", J. Chem. Phys., 2005, 122, 194307.DOI:10.1063/1.**
2002 ~ 2004 (Graduate Student)
Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "The ground and valence excited states of GaBr: A MR-CISD + Q study", J. Phys. Chem. A, 2004, 108, 4341-4346. DOI: 10.1021/jp049868s
Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "Ground and valence excited states of BI: A MR-CISD + Q study", J. Chem. Phys.,2004, 120, 7470-7475. DOI: 10.1063/1.**
Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "An ab initio study of the ground and valence excited states of GaF", J. Chem. Phys.,2004, 120, 4289-4296. DOI: 10.1063/1.**
Jun Dai, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "CCSD-LRT study of the electronic states of InI", Acta. Phys.-Chim. Sin., 2004, 20, 860-863. DOI:10.3866/PKU.WHXB**
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Spectroscopic constants of gallium monohalides: A DFT study", J. Mol. Struc.: THEOCHEM, 2004, 668, 209-215. DOI:10.1016/j.theochem.2003.10.061
Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "MR-AQCC study on the ground and low-lying excited states of GaI", Chem. Phys. Lett., 2003, 382, 160-166. DOI:10.1016/j.cplett.2003.10.059
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "An ab initio study of the ground and valence excited states of GaCl", J. Phys. B: At. Mol. & Opt. Phys., 2003, 36, 4651-4665. DOI:10.1088/0953-4075/36/23/005
Xinzheng Yang, Meirong Lin*, Wenli Zou, Yunjing Li, Baozheng Zhang, "Experimental and theoretical study on the electronic states and spectra of InBr", Phys. Chem. Chem. Phys., 2003, 5, 4786-4789. DOI: 10.1039/b306183c
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Time-dependent density functional theory study of the electronic states of BI", J. Phys. B: At. Mol. & Opt. Phys., 2003, 36, 2283-2290. DOI:10.1088/0953-4075/36/11/313
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initio calculations on the ground and excited states of InI", Mol. Phys.,2003, 101, 2963-2968.DOI:10.1080/**
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initio calculations on the ground and low-lying excited states of InCl", J. Chem. Phys., 2003, 119, 3721-3728. DOI: 10.1063/1.**
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Ab initio study on the ground and low-lying excited states of GaH", Chem. Phys. Lett.,2003, 372, 355-361. DOI:10.1016/S0009-2614(03)00434-2
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initio calculations on the ground and low-lying excited states of InH", Phys. Chem. Chem. Phys., 2003, 5, 1106-1109. DOI: 10.1039/b211601d
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Time-dependent DFT study on the electronic states of BBr", Chem. Phys. Lett., 2003, 369, 214-219. DOI:10.1016/S0009-2614(02)02007-9
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "DFT study on the ground and the first excited states of gallium monohalides", Chem. Phys. Lett., 2002, 362, 190-198. DOI:10.1016/S0009-2614(02)01034-5
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Theoretical study of C¹Π?X¹Σ⁺ transition of InCl", Chem. Phys. Lett., 2002, 356, 523-526. DOI:10.1016/S0009-2614(02)00405-0

课题组动态
名称日期

祝贺刘晓云文章被Catalysts接受发表！ 2020-03-07
祝贺胡志运文章被Catalysis Science & Technology接受发表！ 2020-02-22
祝贺李荣荣文章被Journal of Physical Chemistry A接受发表！ 2019-10-30
祝贺邱兵文章被Frontiers in Chemistry接受发表！ 2019-08-31
祝贺王婉文章被Chemical Communications接受发表！ 2019-07-17

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学术期刊
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X-MOL SDD basis set
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学术期刊

PI

Prof. Xinzheng Yang
Institute of Chemistry, CAS
2 Zhongguancun North 1st St.
Beijing 100190, P. R. China
Tel: +86-
E-mail: xyang@iccas.ac.cn

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Welcome to visit Prof. Xinzheng Yang's research group!
We apply state-of-the-art theoretical and computational chemistry techniques to understanding molecular electronic structures and elucidating reaction mechanisms for rational catalyst design.

Research Interests
ComputationalOrganometallic Chemistry andCatalyst Design
Apply modern quantum chemistry methods and molecular modeling techniques to understanding molecular electronic structures and elucidating reaction mechanisms for rational catalyst designin problems including but not limited to:
Hydrogen storage, activation, and production
Conversion and utilization of carbon dioxide
Hydrogenation and dehydrogenation reactions
Bio-inspired design of base metal catalysts

Group Members
Principal Investigator
Research Staff
Graduate Students Wan Wang
Zhiyun Hu
Zheng Zuo
Rongrong Li
Xiaoyun Liu
Former Members

Group Members
Principal Investigator
Research Staff
Graduate Students Wan Wang
Zhiyun Hu
Zheng Zuo
Rongrong Li
Xiaoyun Liu
Former Members

Principal Investigator

Xinzheng Yang
Professor
E-mail: xyang@iccas.ac.cn
Office: 2-314
Phone: +86-
Lab: 2-312
Phone: +86-
ResearcherID: F-6893-2010
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Xinzheng Yang studied Condensed Matter Physics (B.S. 1999) and Molecular Spectroscopy (Ph.D. 2004) at Nankai University in China. From 2004 to 2010, he performed postdoctoral research at the University of Texas Austin and Texas A&M University. After three years independent research as an assistant project scientist at UC Berkeley, he was appointed a Professor of Chemistry at Institute of Chemistry Chinese Academy of Sciences in 2013.The research in his group lies in the field of computational organometallic chemistry and theoretical catalysis with an emphasis in computational design of non-noble metal catalysts.His scientific work has been published in more than 90 original research papers with over 1900 citations (H-index = 25).

Group Members
Principal Investigator
Research Staff
Graduate Students Wan Wang
Zhiyun Hu
Zheng Zuo
Rongrong Li
Xiaoyun Liu
Former Members

Research Staff
We are actively recruiting postdocs and research associates.

Group Memebers
Principal Investigator
Research Staff
Graduate Students Wan Wang
Zhiyun Hu
Zheng Zuo
Rongrong Li
Xiaoyun Liu
Former Members

Graduate Students
Wan Wang
Zhiyun Hu
Zheng Zuo
Rongrong Li
Xiaoyun Liu

网站地图
Principal Investigator
Research Staff
Graduate Students Wan Wang
Zhiyun Hu
Zheng Zuo
Rongrong Li
Xiaoyun Liu
Former Members

Former Members
Xiuli Yan, PhD 2019, Faculty in the College of Materials Science and Engineering,Hebei University of Engineering
Bing Qiu, PhD 2019, CASSTAR (www.casstar.com.cn)
Fangyuan Qian, MS 2019, Zhaolian Financial (www.mucfc.com)
Hongyu Ge, PhD 2018,China Construction Bank Corporation, Beijing
Xiangyang Chen, PhD 2017, Postdoc in Prof.Kendall N. Houk group at UCLA
Mingsong Ji, PhD 2016, Postdoc in Prof. Xinping Wang group at Nanjing University
Chunhua Dong, PhD 2016, Faculty in the Department of Chemistry at Handan College

Publications
2019
Rongrong Li, Xinzheng Yang*, "Computational study of the substituent effects for the spectroscopic properties of thiazolo[5,4-d]thiazole derivatives", J. Phys. Chem. A, 2019, accepted. DOI: 10.1021/acs.jpca.9b08638
Bing Qiu, Wan Wang, Xinzheng Yang*, "Computational prediction of ammonia-borane dehydrocoupling and transfer hydrogenation of ketones and imines catalyzed by SCS nickel pincer complexes", Front. Chem., 2019, 7, 627.DOI: 10.3389/fchem.2019.00627
Wan Wang, Xinzheng Yang*, "Mechanistic insights into asymmetric transfer hydrogenation of pyruvic acid catalysed by chiral osmium complexes with formic acid assisted proton transfer",Chem. Commun.,2019,55(65),Chem. Commun., 2019,55, 9633-9636" >9633-9636.DOI: 10.1039/C9CC04760C
Wan Wang, Bing Qiu, Xinzheng Yang*, "Computational prediction of pentadentate iron and cobalt complexes as a mimic of mono-iron hydrogenase for hydrogenation of carbon dioxide to methanol",Dalton Trans.,2019,48(23), 8034-8038.DOI: 10.1039/C9DT01405E
Xiuli Yan, Xinzheng Yang*, "Mechanistic insights and computational design of half-sandwich iridium and rhodium complexes for hydrogenation of quinoline",New J. Chem.,2019,43(22), 8459-8464.DOI: 10.1039/C9NJ00835G
Xiuli Yan, Hongyu Ge, Xinzheng Yang*, "Hydrogenation of CO2 to methanol catalyzed by Cp*Co complexes: Mechanistic insights and ligand design",Inorg. Chem.,2019,58(9), 5494-5502.DOI: 10.1021/acs.inorgchem.8b03214
Xinzhe Tian, Xinqiang Cheng, Xinzheng Yang, Yun-Lai Ren*, Kaisheng Yao, Huiyong Wang, Jianji Wang*, "Aerobic conversion of benzylic sp³C–H in diphenylmethanes and benzyl ethers to C=O bonds under catalyst-, additive- and light-free conditions",Org. Chem. Front.,2019,6(7), 952-958.DOI: 10.1039/C9QO00004F
Bing Qiu, Wan Wang, Xinzheng Yang*, "Computational design of SCS nickel pincer complexes for asymmetric transfer hydrogenation of 1-acetonaphthone",Catalysts,2019,9(1), 101.DOI:10.3390/catal**
Xiaoxiao Yu, Zhenzhen Yang, Bing Qiu, Shien Guo, Peng Yang, Bo Yu, Hongye Zhang, Yanfei Zhao, Xinzheng Yang*, Buxing Han, Zhimin Liu*, "EosinY‐functionalized conjugated organic polymers for visible‐light driven CO₂reduction with H₂O to CO with high efficiency",Angew. Chem. Int. Ed.,2019,58(2), 632-636.DOI:10.1002/anie.
Fangyuan Qian, Xiangyang Chen, Xinzheng Yang*, "DFT and AIMD prediction of a SNS manganese pincer complex for hydrogenation of acetophenone",Chem. Phys. Lett.,2019,714, 37-44.DOI:10.1016/j.cplett.2018.10.056
2018
Manman Chu, Bing Qiu, Wei Zhang, Zhonghao Zhou, Xinzheng Yang, Yongli Yan, Jiannian Yao, Yong Jun Li*, Yong Sheng Zhao*, "Tailoring the energy levels and cavity structures toward organic cocrystal microlasers",ACS Appl. Mater. Interfaces,2018,10(49), 42740-42746.DOI:10.1021/acsami.8b16294
Xiuli Yan, Hongyu Ge, Xinzheng Yang*, "Unexpected concerted two-proton transfer for the amination of formic acid to formamide catalysed by Mn bipyridinol complexes",Catal. Sci. Technol.,2018,8(22), 5735-5739.DOI:10.1039/C8CY01424H
Jing Shi, Bowen Hu, Peng Ren, Shu Shang, Xinzheng Yang*, Dafa Chen*, "Synthesis and reactivity of metal-ligand cooperative bifunctional ruthenium hydride complexes: Active catalysts forβ-alkylation of secondary alcohols with primary alcohols",Organometallics,2018,37(16), 2795-2806.DOI: 10.1021/acs.organomet.8b00432
Xiuli Yan, Xinzheng Yang*, "Mechanistic insights into iridium catalysed hydrogenation of ethyl acetate to ethanol: A DFT study",Dalton Trans.,2018,47(30), 10172-10178.DOI: 10.1039/C8DT02401D
Ting Zhu, Xiaoxi Wu, Xinzheng Yang, Bigyan Sharma, Na Li, Jiaming Huang, Wentao Wang, Wang Xing, Zhenwen Zhao, and Hui Huang*, "One-pot catalytically cleave C=S double bonds by Pd catalysts at room temperature",Inorg. Chem.,2018,57(15), 9266-9273.DOI: 10.1021/acs.inorgchem.8b01275
Xiuli Yan, Xinzheng Yang*, "Mechanistic insights into iridium catalyzed disproportionation of formic acid to CO₂and methanol: A DFT study",Organometallics,2018.37(10), 1519-1525.DOI: 10.1021/acs.organomet.7b00913
Xinzheng Yang, Thomas Strassner, "Modern computational organometallic chemistry",J. Organomet. Chem.,2018,864, 1.DOI: 10.1016/j.jorganchem.2018.04.020
Sufang Han, Wei Zhang, Bing Qiu, Haiyun Dong, Wenjie Chen, Manman Chu, Yingying Liu, Xinzheng Yang, Fengqin Hu*, Yong Sheng Zhao*, "Controlled assembly of organic composite microdisk/microwire heterostructures for output coupling of dual-color lasers",Adv. Opt. Mater.,2018,6(5), **.DOI: 10.1002/adom.
Xinzheng Yang*, Xiangyang Chen, "Mechanistic insights and computational prediction of base metal pincer complexes for catalytic hydrogenation and dehydrogenation reactions",Pincer Compounds: Chemistry and Applications.David Morales-Morales, Ed., Elsevier,2018, 101-110.eBook ISBN: 26
2017
Bing Qiu, Xinzheng Yang*, "A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization",Chem. Commun.,2017,53(83), 11410-11413.DOI: 10.1039/C7CC06416K
De-Shan Bin, Zi-Xiang Chi, Yutao Li, Ke Zhang, Xinzheng Yang, Yong-Gang Sun, Jun-Yu Piao, An-Min Cao*, Li-Jun Wan*, "Controlling the compositional chemistry in single nanoparticles for functional hollow carbon nanospheres",J. Am. Chem. Soc.2017,139(38), 13492-13498.DOI: 10.1021/jacs.7b07027
Jing Shi, Bowen Hu, Xiangyang Chen, Shu Shang, Danfeng Deng, Yanan Sun, Weiwei Shi, Xinzheng Yang*, Dafa Chen*, "Synthesis, reactivity and catalytic transfer hydrogenation activity of ruthenium complexes bearing NNN tridentate ligands: Influence of the secondary coordination sphere",ACS Omega,2017,2(7), 3406-3416.DOI: 10.1021/acsomega.7b00410
Hongyu Ge, Xiangyang Chen, Xinzheng Yang*, "Hydrogenation of carbon dioxide to methanol catalyzed by iron, cobalt, and manganese cyclopentadienone complexes: Mechanistic insights and computational design",Chem. - Eur. J.2017,23(37), 8850-8856. (Front cover, Very important paper)Cover Picture,Cover Profile,DOI: 10.1002/chem.
Zheng Wang, Xiangyang Chen, Bo Liu, Qing-bin Liu*, Gregory A. Solan, Xinzheng Yang*, Wen-Hua Sun*, "Cooperative interplay between a flexible PNN-Ru(II) complex and a NaBH₄additive in the efficient catalytic hydrogenation of esters",Catal. Sci. Technol.,2017,7(6), 1297-1304. (Inside front cover)DOI: 10.1039/C6CY02413K
Chunhua Dong, Mingsong Ji, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Mechanisms of the transfer hydroformylation catalyzed by rhodium, cobalt, and iridium complexes: Insights from density functional theory study",J. Organomet. Chem.,2017,833, 71-79.DOI: 10.1016/j.jorganchem.2017.01.021
Xiangyang Chen, Hongyu Ge, Xinzheng Yang*, "Newly designed manganese and cobalt complexes with pendant amines for the hydrogenation of CO₂to methanol: A DFT study",Catal. Sci. Technol.,2017,7(2), 348-355. (Outside back cover)DOI: 10.1039/C6CY01551D
Chunhua Dong, Mingsong Ji, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Reaction mechanisms of CO₂reduction to formaldehyde catalyzed by hourglass Ru, Fe, and Os complexes: A density functional theory study",Catalysts,2017,7(1), 5. (Invited contribution for special issue: Ruthenium Catalysts)DOI: 10.3390/catal**
2016
Hongyu Ge, Yuanyuan Jing, Xinzheng Yang*, "Computational design of cobalt catalysts for hydrogenation of carbon dioxide and dehydrogenation of formic acid",Inorg. Chem.,2016,55(23), 12179-12184.DOI: 10.1021/acs.inorgchem.6b01723
Hongyu Ge, Xiangyang Chen, Xinzheng Yang*, "A mechanistic study and computational prediction of iron, cobalt and manganese cyclopentadienone complexes for hydrogenation of carbon dioxide",Chem. Commun.,2016,52(84), 12422-12425.(Outside back cover)DOI: 10.1039/C6CC05069G
Bowen Hu, Xiangyang Chen, Dawei Gong, Wen Cui, Xinzheng Yang*, Dafa Chen*, "Reversible CO dissociation of tricarbonyl iodide [Fe]-hydrogenase models ligating acylmethylpyridyl ligands",Organometallics,2016,35(17), 2993-2998.DOI: 10.1021/acs.organomet.6b00524
Yuanyuan Jing, Xiangyang Chen, Xinzheng Yang*, "Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H₂and CO₂",J. Organomet. Chem.,2016,820, 55-61.DOI: 10.1016/j.jorganchem.2016.07.020
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 forspecial issue: New Challenges for Catalysis from Theory to Experiment)DOI: 10.1002/tcr.
Xiangyang Chen, Yuanyuan Jing,Xinzheng Yang*, "Computational design of iron diphosphine complexes with pendant amines for hydrogenation of CO₂to methanol: A mimic of [NiFe]-hydrogenase",Chem. - Eur. J.,2016,22(26), 8897-8902.DOI: 10.1002/chem.
邱兵, 景园园*, 杨新征*, "天然光合放氧反应的理论研究进展", 化学通报,2016,79, 579-583.Link
Xiangyang Chen, Xinzheng Yang*, "Bioinspired design and computational prediction of iron complexes with pendant amines for the production of methanol from CO₂and H₂",J. Phys. Chem. Lett.,2016,7(6), 1035-1041.DOI: 10.1021/acs.jpclett.6b00161
Mingsong Ji, Chunhua Dong, Xinzheng Yang*, "Density functional theory prediction of cobalt pincer complexes for catalytic dehydrogenation of ethanol",J. Coord. Chem.,2016,69, 1380-1387.DOI: 10.1080/**.2016.**
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 theChemistryViews)DOI: 10.1002/chem.
Mingsong Ji, Chunhua Dong, Huaye Zhang, Xinzheng Yang*, "Light−induced reaction of benzene with carbonates",Chin. J. Chem. Phys.,2016,29, 319-324.DOI: 10.1063/1674-0068/29/cjcp**
Bing Pan, Bo Liu, Erlin Yue, Qingbin Liu*, Xinzheng Yang, Zheng Wang, and Wen-Hua Sun*, "A ruthenium catalyst with unprecedented effectiveness for the coupling cyclization of g-aminoalcohols and secondary alcohols",ACS Catal.,2016,6(2), 1247-1253.DOI: 10.1021/acscatal.5b02638
2015
Yuanyuan Jing, Xiangyang Chen, Xinzheng Yang*, "Computational mechanistic study of the hydrogenation and dehydrogenation reactions catalyzed by cobalt pincer complexes",Organometallics,2015,34(24), 5716-5722.DOI: 10.1021/acs.organomet.5b00798
Xinzheng Yang*, "Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide",Chem. Commun.,2015,51(66), 13098-13101.DOI: 10.1039/C5CC03372A
Chunhua Dong, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Mechanistic study and ligand design for the formation of zinc formate complexes from zinc hydride complexes and carbon dioxide",Organometallics,2015,34(1), 121-126.DOI: 10.1021/om500985q
2014
Andrew C. Lane, Matthew V. Vollmer, Charles H. Laber, Doris Y. Melgarejo, Gina M. Chiarella, John P. Fackler, Jr., Xinzheng Yang, Gary A. Baker, Justin R. Walensky*, "Multinuclear copper(I) and silver(I) amidinate complexes: Synthesis, luminescence, and CS2insertion reactivity",Inorg. Chem.,2014,53, 11357-11366.DOI: 10.1021/ic501694d
Juan Qiao, Chuanfang Chen, Li Qi*, Meirong Liu, Ping Dong, Qin Jiang,Xinzheng Yang*, Xiaoyu Mu, Lanqun Mao, "Intracellular temperature sensing by a ratiometric fluorescent polymer thermometer",J. Mater. Chem. B,2014,2, 7544-7550.DOI: 10.1039/c4tb01154f
Xiaoyu Mu, Li Qi*, Juan Qiao, Xinzheng Yang*, Huimin Ma, "Enantioseparation of dansyl amino acids and dipeptides by chiral ligand exchange capillary electrophoresis based on Zn(II)-L-hydroxyproline complexes coordinating with γ-cyclodextrins",Anal. Chim. Acta,2014,846, 68-74.DOI: 10.1016/j.aca.2014.07.022
Xinzheng Yang*, "Mechanistic insights into ruthenium-catalyzed production of H₂and CO₂from methanol and water: A DFT study",ACS Catal.,2014,4, 1129-1133.DOI: 10.1021/cs500061u
2013
Xinzheng Yang*, "A self-promotion mechanism for efficient dehydrogenation of ethanol catalyzed by pincer ruthenium and iron complexes: Aliphatic vs. aromatic ligands",ACS Catal.,2013,3, 2684-2688.DOI: 10.1021/cs400862x
Michael I. Lipschutz, Xinzheng Yang, Ruchira Chatterjee, T. Don Tilley*, "A structurally rigid bis(amido) ligand framework in low-coordinate Ni(I), Ni(II), and Ni(III) analogues provides access to a Ni(III) methyl complex via oxidative addition",J. Am. Chem. Soc.,2013,135, 15298-15301.DOI:10.1021/ja408151h
Xinzheng Yang*, "Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer",Dalton Trans.,2013,42, 11987-11991.DOI: 10.1039/C3DT50908G
Richard D. Adams*, Mingwei Chen, Gaya Elpitiya, Xinzheng Yang*, Qiang Zhang, "Semibridging phenyl ligands in iridium−copper and −silver cluster compounds: Synthesis, structures and bonding",Organometallics,2013,32, 2416-2426.DOI: 10.1021/om400133w
Li Dang, Mohamed F. Shibl, Xinzheng Yang, Daniel J. Harrison, Aiman Alak, Alan J. Lough, Ulrich Fekl*, Edward N. Brothers*, Michael B. Hall*, "Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: The reaction mechanism involves reduced, dimetallic intermediates",Inorg. Chem.,2013, 52, 3711-3723.DOI: 10.1021/ic302236u
2012
Xinzheng Yang*, "DFT and QTAIM study of intramolecular and intermolecular Fe−H^δ−???H^δ+−O dihydrogen bonds",J. Clust. Sci.,2012,23, 703-711. (Invited contribution to"Richard D. Adams 65th Birthday Issue")DOI: 10.1007/s10876-012-0479-6
Xinzheng Yang*, "Metal hydride and ligand proton transfer mechanism for the hydrogenation of dimethyl carbonate to methanol catalyzed by a pincer ruthenium complex",ACS Catal.,2012,2, 964-970.DOI: 10.1021/cs**
Richard D. Adams*, Mingwei Chen, Xinzheng Yang*, "Iridium−gold cluster compounds: Syntheses, structures and an unusual ligand-induced skeletal rearrangement",Organometallics,2012,31, 3588-3598.DOI: 10.1021/om**
Eric J. Sundstrom, Xinzheng Yang, Hemamala I. Karunadasa, Sara V. Thoi, Christopher J. Chang, Jeffrey R. Long, Martin Head-Gordon*, "A computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst",J. Am. Chem. Soc.,2012,134, 5233-5242.DOI: 10.1021/ja210949r
Li Dang, Mohamed F. Shibl, Xinzheng Yang, Aiman Alak, Daniel J. Harrison, Ulrich Fekl*, Edward N. Brothers*, Michael B. Hall*, "The mechanism of alkene addition to a nickel bis(dithiolene): The role of the reduced metal complex",J. Am. Chem. Soc.,2012,134, 4481-4484.DOI: 10.1021/ja**
Robert J. Wright, Wei Zhang, Xinzheng Yang*, Meg Fasulo, T. Don Tilley*, "Isolation, observation, and computational modeling of proposed intermediates in catalytic proton reductions with the hydrogenase mimic Fe₂(CO)₆S₂C₆H₄",Dalton Trans.,2012,41, 73-82.DOI: 10.1039/C1DT11428J
Li Dang, Xinzheng Yang, Edward N. Brothers*, Michael B. Hall*, "Computational studies on ethylene addition to nickel bis(dithiolene)",J. Phys. Chem. A,2012,116, 476-482.DOI: 10.1021/jp205971b
2011
Chang Won Yoon, Kurt F. Hirsekorn, Michael L. Neidig, Xinzheng Yang, T. Don Tilley*, "Mechanism of the decomposition of aqueous hydrogen peroxide over heterogeneous TiSBA15 and TS-1 selective oxidation catalysts: Insights from spectroscopic and DFT studies",ACS Catal.,2011,1, 1665-1678.DOI: 10.1021/cs**
Richard D. Adams*, Qiang Zhang, Xinzheng Yang*, "Two dimensional bimetallic carbonyl cluster complexes with new properties and reactivities",J. Am. Chem. Soc.,2011,133, 15950-15953.DOI: 10.1021/ja207840w
Xinzheng Yang*, "Unexpected direct reduction mechanism for hydrogenation of ketones catalyzed by iron PNP pincer complexes",Inorg. Chem.,2011,50, 12836-12843.DOI: 10.1021/ic**
Xinzheng Yang*, "Hydrogenation of carbon dioxide catalyzed by PNP pincer iridium, iron and cobalt complexes: A computational design of base metal catalysts",ACS Catal.,2011,1, 849-854.DOI: 10.1021/cs**
Michael W. George*, Michael B. Hall*, Peter Portius, Michael Towrie, Xue-Zhong Sun,Xinzheng Yang, "Combined experimental and theoretical investigation into C−H activation of cyclic alkanes by Cp′Rh(CO)₂(Cp′ =η⁵-C₅H₅orη⁵-C₅Me₅)",Dalton Trans.,2011,40, 1751-1757.DOI: 10.1039/c0dt00661k
2005 ~ 2010 (Postdoc)
Michael W. George*, Michael B. Hall*, Omar S. Jina, Peter Portius, Xue-Zhong Sun, Michael Towrie, Hong Wu, Xinzheng Yang, Sne?ana D. Zaric, "Understanding the factors affecting the activation of alkane by Cp′Rh(CO)₂(Cp′ = Cp or Cp*)",Proc. Natl. Acad. Sci. USA,2010,107, 20178-20183.DOI: 10.1073/pnas.
Xinzheng Yang, Michael B. Hall*, "Unexpectedμ-oxo five-member ring intermediates for oxygen atom transfer between osmium complexes",J. Coord. Chem.,2010,63, 2846-2853. (Invited contribution for "Rudi van Eldik" special issue)DOI: 10.1080/**.2010.506612
Xinzheng Yang, Michael B. Hall*, "Mechanism of water splitting and oxygen−oxygen bond formation by a mononuclear ruthenium complex",J. Am. Chem. Soc.,2010,132, 120-130.DOI: 10.1021/ja**
Thomas M. Douglas, Adrian B. Chaplin, Andrew S. Weller*, Xinzheng Yang, Michael B. Hall*, "Monomeric and oligomeric amine−boraneσ-complexes of rhodium: Intermediates in the catalytic dehydrogenation of amine−boranes",J. Am. Chem. Soc.,2009,131, 15440-15456.DOI: 10.1021/ja906070r
Xinzheng Yang, Michael B. Hall*, "Monoiron hydrogenase catalysis: Hydrogen activation with the formation of a dihydrogen, Fe−H^δ−???H^δ+−O, bond and methenyl-H₄MPT⁺triggered hydride transfer",J. Am. Chem. Soc.,2009,131, 10901-10908.DOI: 10.1021/ja902689n
Xinzheng Yang, Michael B. Hall*, "Density functional theory study of the mechanism for Ni(NHC)₂catalyzed dehydrogenation of ammonia−borane for chemical hydrogen storage",J. Organomet. Chem.,2009,694, 2831-2838. (Invited contribution for "Organometallics for Energy Conversion" special issue)DOI:10.1016/j.jorganchem.2009.04.018
Xinzheng Yang, Michael B. Hall*, "Density functional theory study of the reaction mechanism for competitive carbon−hydrogen and carbon−halogen bond activations catalyzed by transition metal complexes",J. Phys. Chem. A,2009,113, 2152-2157.DOI: 10.1021/jp809272y
Richard D. Adams*, Michael B. Hall*, William C. Pearl Jr., Xinzheng Yang, "Transformations and reactions of Re₂(CO)₈(μ-SbPh₂)(μ-H) induced by the addition of a platinum(tri-t-butylphosphine) group",Inorg. Chem.,2009,48, 652-662.DOI: 10.1021/ic801876s
Xinzheng Yang, Michael B. Hall*, "Trigger mechanism for the catalytic hydrogen activation by monoiron (iron−sulfur cluster-free) hydrogenase",J. Am. Chem. Soc.,2008,130, 14036-14037.DOI:10.1021/ja804364p
Richard D. Adams*, Erin Boswell, Michael B. Hall*,Xinzheng Yang, "Activation of hydrogen and related small molecules by the unsaturated cluster complexPtOs₃(CO)₇(PBu^t₃)(µ-PBu^t₂)(µ₄-CHCMeCH)",Organometallics,2008,27, 4938-4947.DOI: 10.1021/om800467v
Xinzheng Yang, Michael B. Hall*, "The catalytic dehydrogenation of ammonia−borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon−hydrogen activation",J. Am. Chem. Soc.,2008,130, 1798-1799.DOI: 10.1021/ja**
Richard D. Adams*, Burjor Captain, Michael B. Hall*, Eszter Trufan, Xinzheng Yang, "The synthesis, characterization and electronic structures of a novel series of two-dimensional trimetallic cluster complexes, Ru₃(CO)₉(μ-SnPh₂)₃[Pt(PBu^t₃)]_x,x= 0 – 3",J. Am. Chem. Soc.,2007,129, 12328-12340.DOI: 10.1021/ja074527o
Xinzheng Yang, Michael B. Hall*, "An apparent violation of microscopic reversibility: Mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes",J. Am. Chem. Soc.,2007,129, 1560-1567.DOI: 10.1021/ja065428y
Xinzheng Yang, James E. Boggs*, "Extensiveab initiostudy of the valence and low-lying Rydberg states of BBr including spin-orbit coupling",J. Chem. Phys.,2006,124, 194307.DOI: 10.1063/1.**
Xinzheng Yang, James E. Boggs*, "Extensiveab initiostudy of the electronic states of SCl including spin-orbit coupling",J. Chem. Phys.,2005,123, 184304.DOI: 10.1063/1.**
Xinzheng Yang, James E. Boggs*, "Ab initiostudy of the electronic states of BS including spin-orbit coupling",Chem. Phys. Lett.,2005,410, 269-274.DOI:10.1016/j.cplett.2005.05.089
Xinzheng Yang and James E. Boggs*, "Ground and valence-excited states of SF: A multireference configuration interaction with single and double excitations +Qstudy",J. Chem. Phys.,2005,122, 194307.DOI:10.1063/1.**
2002 ~ 2004 (Graduate Student)
Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "The ground and valence excited states of GaBr: A MR-CISD +Qstudy",J. Phys. Chem. A,2004,108, 4341-4346.DOI: 10.1021/jp049868s
Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "Ground and valence excited states of BI: A MR-CISD +Qstudy",J. Chem. Phys.,2004,120, 7470-7475.DOI: 10.1063/1.**
Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "Anab initiostudy of the ground and valence excited states of GaF",J. Chem. Phys.,2004,120, 4289-4296.DOI: 10.1063/1.**
Jun Dai, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "CCSD-LRT study of the electronic states of InI",Acta. Phys.-Chim. Sin.,2004,20, 860-863.DOI:10.3866/PKU.WHXB**
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Spectroscopic constants of gallium monohalides: A DFT study",J. Mol. Struc.: THEOCHEM,2004,668, 209-215.DOI:10.1016/j.theochem.2003.10.061
Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "MR-AQCC study on the ground and low-lying excited states of GaI",Chem. Phys. Lett.,2003,382, 160-166.DOI:10.1016/j.cplett.2003.10.059
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Anab initiostudy of the ground and valence excited states of GaCl",J. Phys. B: At. Mol. & Opt. Phys.,2003,36, 4651-4665.DOI:10.1088/0953-4075/36/23/005
Xinzheng Yang, Meirong Lin*, Wenli Zou, Yunjing Li, Baozheng Zhang, "Experimental and theoretical study on the electronic states and spectra of InBr",Phys. Chem. Chem. Phys.,2003,5, 4786-4789.DOI: 10.1039/b306183c
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Time-dependent density functional theory study of the electronic states of BI",J. Phys. B: At. Mol. & Opt. Phys.,2003,36, 2283-2290.DOI:10.1088/0953-4075/36/11/313
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initiocalculations on the ground and excited states of InI",Mol. Phys.,2003,101, 2963-2968.DOI:10.1080/**
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initiocalculations on the ground and low-lying excited states of InCl",J. Chem. Phys.,2003,119, 3721-3728.DOI: 10.1063/1.**
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Ab initiostudy on the ground and low-lying excited states of GaH",Chem. Phys. Lett.,2003,372, 355-361.DOI:10.1016/S0009-2614(03)00434-2
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initiocalculations on the ground and low-lying excited states of InH",Phys. Chem. Chem. Phys.,2003,5, 1106-1109.DOI: 10.1039/b211601d
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Time-dependent DFT study on the electronic states of BBr",Chem. Phys. Lett.,2003,369, 214-219.DOI:10.1016/S0009-2614(02)02007-9
Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "DFT study on the ground and the first excited states of gallium monohalides",Chem. Phys. Lett.,2002,362, 190-198.DOI:10.1016/S0009-2614(02)01034-5
Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Theoretical study of C¹Π−X¹Σ⁺transition of InCl",Chem. Phys. Lett.,2002,356, 523-526.DOI:10.1016/S0009-2614(02)00405-0

Group Activities
名称日期

Welcome Mingsong Ji 2013-09-02
Welcome Dr. Yuanyuan Jing 2013-08-29

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