杨丽科研成果

基本信息 科学研究 教育教学 发表论文 国际合作 新建主栏目 基本信息 名称 杨丽，女，汉族，1978年生。教授/博士生导师。 2014年入选“哈工大海内外引进人才计划”，主持承担国家自然科学基金项目，海内外人才计划科研启动基金。 研究方向包括：有机与环境科学中重要物理化学过程的研究；生物界面材料性质的化学动力学模拟；太阳能染料的分子设计和理论研究 课题组已发表论文 80 篇，包括发表在 Science, JACS, JPCL, JCTC, JPC C 等高水平学术期刊，获引用 700 多次，单篇最高引用 104 次。 我的新闻 新闻标题 02/2023 祝贺甄文清在Journal of Cleaner Production发表合作文章 发布时间 新闻标题 02/2023 祝贺付刚在Separation and Purification Technology发表合作文章 发布时间 新闻标题 01/2023 祝贺徐栋存在molecules发表论文 发布时间 新闻标题 01/2023 祝贺杨丽在Nat. Comm. 发表合作文章 发布时间 新闻标题 09/2022 祝贺付刚在Small 发表合作文章 发布时间 新闻标题 09/2022 祝贺赵思魏在PCCP发表论文 发布时间 新闻标题 08/2022 祝贺张家旭在: Nano Lett.发表合作文章 发布时间 新闻标题 07/2022 祝贺赵思魏在Journal of Colloid and Interface Science发表合作文章 发布时间 新闻标题 07/2022 祝贺付刚在Separation and Purification Technology发表合作文章 发布时间 新闻标题 04/2022 祝贺付刚在 Journal of Colloid and Interface Science 发表合作文章 发布时间 新闻标题 02/2022 祝贺付刚在Journal of Alloys and Compounds发表合作文章 发布时间 新闻标题 02/2022 祝贺付刚在Journal of Colloid and Interface Science发表合作文章 发布时间 新闻标题 01/2022 祝贺杨丽在Nano Energy发表合作文章 发布时间 新闻标题 01/2022 祝贺张家旭在Chemical Engineering Journal发表合作文章 发布时间 新闻标题 09/2018 祝贺刘旭在JACS（影响因子14.357）发表封面文章 发布时间 新闻标题 06/2017 祝贺刘旭在JPC Lett （影响因子9.353）发表论文 发布时间 新闻标题 03/2016 祝贺张家旭老师在 J. Phys. Chem. Letter （影响因子：9.353）发表论文 发布时间 新闻标题 欢迎理论化学、材料、生物化学和计算机相关专业背景学生推免和报考本课题组研究生和博士生！ 发布时间 工作经历 名称 时间 工作经历 2014/03 - 至今 哈尔滨工业大学 教授，博导 2012/10 - 2014/02 中国科学院理化技术研究所 副研究员 2011/09 - 2012/09 美国弗吉尼亚理工大学，化学系 博士后 2006/12 - 2011/08 美国德州理工大学，生物与化学系 博士后 代表性论文 名称 Wang, X.; Yang, L.*; Fu, G.; Chen, Y.; Yang, C.; Sun, J.* Experimental and theoretical investigation for the cycloaddition of carbon dioxide to epoxides catalyzed by potassium and boron co-doped carbon nitride. J. colloid. Interf. Sci., 2022, 609, 523-534. 影响因子：9.965 Xu Liu, Jiaxu Zhang*, Li Yang*, William L. Hase*, How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation, J. Am. Chem. Soc. 2018, 40 (35), pp 10995–11005. 影响因子：14.357 Xu Liu, Jing Xie, Jia-xu Zhang*, Li Yang*, and William L. Hase “Steric Effects of Solvent Molecules on SN2 Substitution Dynamics” J. Phys. Chem. Lett. 2017, 8, 1885. 影响因子：9.353 Jiaxu Zhang, Li Yang,* Jing Xie, and William L. Hase “Microsolvated F-(H2O) + CH3I SN2 Reaction Dynamics. An Insight into the Suppressed Formation of Solvated Products” J. Phys. Chem. Lett. 2016, 7, 660. Eduardo Carrascosa, Jennifer Meyer, Jia-xu Zhang, Martin Stei, Tim Michaelsen, William L. Hase, Li Yang, and Roland Wester “Imaging dynamic fingerprints of competing E2 and SN2 reactions” nature communication, 2017, 8, 25. 影响因子：11.329 荣誉称号 名称 2014年入选“哈工大海内外人才引进计划” 2013年中科院理化技术研究所青年培育基金 2008年吉林省优秀博士学位论文 2006年吉林大学优秀博士学位论文 吉林大学2006年优秀毕业研究生荣誉称号 2006年中国化学会第25届学术年会青年优秀论文奖 科研项目 名称 项目名称 项目来源 起讫时间 承担角色 项目类别 操作 北京中科院化学所分子科学国家实验室开放课题 2015年1月~ 负责人 纵向项目 编辑 哈工大海内外引进人才计划科研启动经费 2014年4月~ 负责人 纵向项目 编辑 国家自然科学基金青年项目 2015年1月~ 负责人 纵向项目 编辑 研究领域 名称 复杂体系多尺度动力学模拟 有机与环境科学中重要物理化学过程的研究 生物界面材料性质的化学动力学模拟 太阳能染料的分子设计和理论研究 >> 探索软着陆实现蛋白质微阵列制备的化学动力学过程，国家自然科学基金资助项目。 >> 应用 TiO2 吸附、降解化学神经毒气的理论探索：发展相关分子力场和动力学模拟，发表在 J. Phys. Chem. C 2013, 117 (5), 17613-17622； J. Phys. Chem. C 115, 12403-12423 (2011) 和 J. Phys. Chem. A 113, 13762-13771(2009)。 >> 课题组更多研究成果见链接：http://homepage.hit.edu.cn/pages/zhangjiaxu/2 科研项目 项目名称 国家自然科学基金青年项目 项目来源 开始时间 2015-01-01 结束时间 2017-01-01 项目经费 担任角色 项目类别 项目状态 简单介绍 项目名称 哈工大海内外引进人才计划科研启动经费 项目来源 开始时间 2014-04-01 结束时间 2017-04-01 项目经费 担任角色 项目类别 项目状态 简单介绍 项目名称 北京分子科学国家实验室开放课题 项目来源 开始时间 2015-01-01 结束时间 2016-12-01 项目经费 担任角色 项目类别 项目状态 简单介绍 课题组研究生 名称 顾萌 2015级博士 刘旭 2016级博士 郭芮含 2016级硕士 阎肃 2017级硕士 黄修学 2017级硕士 讲授课程 名称 >> 量子化学 >> 结构化学 >> 分子动力学模拟原理与应用 招生信息 名称 硕士招生:招生专业：物理化学欢迎具有理论计算化学、材料、生物科学和计算机专业等相关知识背景的校内外学生参加推免和统考。 博士招生:招生专业：物理化学欢迎具有理论计算化学、材料、生物科学和计算机专业等相关知识背景的校内外学生参加推免和统考。 期刊论文 名称 2023 1. Xun Sun; Yue Qiu; Bo Jiang; Zhaoyu Chen; Chenghao Zhao; Hao Zhou; Li Yang; Lishuang Fan; Yu Zhang; Naiqing Zhang*, Isolated Fe-Co heteronuclear diatomic sites as efficient bifunctional catalysts for high-performance lithium-sulfur batteries, Nature Communications, 2023, 14(1)（IF: 17.694，一区） 2. Dongcun Xu, Gang Fu, Zhongming Li, Wenqing Zhen, Hongyi Wang, Meiling Liu, Jianmin Sun*, Jiaxu Zhang*, and Li Yang*, Functional regulation of ZnAl-LDHs and mechanism of photocatalytic reduction of CO2: A DFT study, Molecules, 2023, 28, 738. （IF: 4.906，二区） 3. Siwei Zhao, Hongyi Wang, Gang Fu, Wenqing Zhen, Meiling Liu, Li Yang*, and Jiaxu Zhang*, E2/SN2 Selectivity Driven by Reaction Dynamics. Insight into Halogen Bonding, Precision Chemistry, 2023, 1, 8, 507-515. 4. Siwei Zhao, Gang Fu, Wenqing Zhen, Hongyi Wang, Meiling Liu, Li Yang,* and Jiaxu Zhang*, Nucleophile Effects on the E2/SN2 Competition for the X？ + CH3CH2Cl Reactions: A Theoretical Study, Phys. Chem. Chem. Phys. 2023, 24 (39), 24146-24154.（IF=3.945） 5. Wenqing Zhen, Siwei Zhao, Gang Fu, Hongyi Wang, Jianmin Sun, Li Yang * and Jiaxu Zhang*, Effects of Methyl Substitution and Leaving Group on E2/SN2Competition for Reactions of F？ with RY (R = CH3, C2H5,iC3H7,tC4H9; Y = Cl, I), Molecules, 2023, 28, 6269. （IF: 4.906，二区） 6. Siwei Zhao, Gang Fu, Wenqing Zhen, Hongyi Wang, Meiling Liu, Li Yang,* and Jiaxu Zhang*, Nucleophile Effects on the E2/SN2 Competition for the X？ + CH3CH2Cl Reactions: A Theoretical Study, J. Phys. Chem. A 2023, 127, 3381-3389. 7. Hongyi Wang, Xu Liu, Siwei Zhao, Gang Fu, Wenqing Zhen, Li Yang*, and Jiaxu Zhang,* A Trade-off between Solvation and Collision Activation in Steering Competing E2 and SN2 Dynamics, Precision Chemistry, ASAP 2022 1. Zhao, S.; Fu, G.; Zhen, W.; Yang, L.*; Sun, J.*; Zhang, J.* Reaction mechanism conversion induced by the contest of nucleophile and leaving group. Phys. Chem. Chem. Phys. 2022, 24 (39), 24146-24154.（IF=3.945） 2. Wang, X.; Yang, L.*; Fu, G.; Chen, Y.; Yang, C.; Sun, J.* Experimental and theoretical investigation for the cycloaddition of carbon dioxide to epoxides catalyzed by potassium and boron co-doped carbon nitride. J. colloid. Interf. Sci., 2022, 609, 523-534.（IF: 9.965，一区） 3. Sun, X ; Tian, D; Song, XQ; Jiang, B; Zhao, CH; Zhang, Y; Yang, L; Fan, LSN ; Yin, XJ; Zhang, NQ*, In situ conversion to construct fast ion transport and high catalytic cathode for high-sulfur loading with lean electrolyte lithium-sulfur battery, Nano Energy, 2022, 95, 106979.（IF: 16.602，一区） 2021 4. Wang, X.; Huang, Y.; Lin, Y.; Chen, H.; Li, J.; Zhao, C.; Liu, X.*; Yang, L.; Huang, X.* Life-Inspired Endogenous Dynamic Behavior of Lipid Droplet-like Microcompartments in Artificial Adipocyte-like Structures. CCS Chem. 2021, 3 (11), 2782-2794. （IF=0.000） 5. Yujie Wang, Siwei Zhao, Xu Liu, Wenqing Zhen, Gang Fu, and Li Yang,* Saozeng Sun, Jiaxu Zhang,* Direct Dynamics in a Proton Transfer Reaction of Isomer Product Competition. Insight into the Suppressed Formation of Isoformyl, Phys. Chem. Chem. Phys. 2021, 23, 10814. （IF: 3.676，二区） 6. Siwei Zhao, Su Yan, Xu Liu, Li Yang,* Shaozeng Sun, and Jiaxu Zhang*, Effect of Water on Dynamics of HOCO Radical, Chem. Physics. 2021, 546, 111173. 7. Xu Liu, Sitong Yin, Siwei Zhao, Li Yang, Shaozeng Sun and Jiaxu Zhang, Theoretical studies on CH4 combustion in O2/H2O atmosphere, Comput. Theor. Chem. 2021, 1199, 113199. 8. Haixue Cheng, Siwei Zhao, Meng Gu, Xu Liu, Jiaxu Zhang*, Shaozeng Sun, Li Yang*, Direct dynamics simulations on the atomic mechanisms of 4O+ + CH3I reaction. Int. J. Mass Spectrom. 2021, 461, 116504. 9. Jinnan Cui, Siwei Zhao, Xu Liu, Li Yang*, Shaozeng Sun, Jiaxu Zhang*, Theoretical studies on NH2 + NO2 reaction: Driven by reaction dynamics. Int. J. Mass Spectrom. 2021, 462, 116522. 10. Xin Wang,Lei Shi,YangLin Chen,Chaokun Yang,Li Yang, Jianmin Sun*. Facile synthesis of carboxyl- and hydroxylfunctional carbon nitride catalyst for efficient CO2 cycloaddition. Molec.Catal.2021,515, 111924（IF: 5.062，二区） 2020 11. Meng Gu, Meng Gu , Ruihan Guo, Jiaxu Zhang？ , Yuan Yao？ , Li Yang*, Thermal dissociation of the singly protonated Arginine: Competition between side-chain and backbone fragmentation, Chem. Phys., 2020, (538), 110890. 12. Martin Somer, A.; Macaluso, V.; Barnes, G. L.; Yang, L.; Pratihar, S.; Song, K.; Hase, W. L.*; Spezia, R.* Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces., J. Am. Soc. Mass Spectrom. 2020, 31, 2-24. （IF: 3.676，二区） 13. Chaokun Yang, Yanglin Chen, Ping Xu, Li Yang, Jiaxu Zhang,* and Jianmin Sun*, Facile synthesis of zinc halide-based ionic liquid for efficient conversion of carbon dioxide to cyclic carbonates, Molecular Catalysis 2020, 480, 110637. （IF: 5.062，二区） 14. Gu, M.; Zhang, J.*; Hase, W. L.; Yang, L.* Direct Dynamics Simulations of the Thermal Fragmentation of a Protonated Peptide Containing Arginine. Acs Omega 2020, 5, 1463-1471. 15. Chao Liu, Li Yang, Jiaxu Zhang, Jianmin Sun*, Facile fabrication of a heterogeneous Co-modified pyridinecarboxaldehyde-polyethylenimine catalyst for efficient CO2 conversion under mild conditions. Inorg. Chem. Front. 2020, 7, 1140-1147. （IF: 6.569，二区） 16. Xin Wang, Li Yang*, Yanglin Chen, Chaokun Yang, Jianwen Lan, and Jianmin Sun*, Metal-Free Triazine-Incorporated Organosilica Framework Catalyst for the Cycloaddition of CO2 to Epoxide under Solvent-Free Conditions. Ind. Eng. Chem. Res. 2020, 59, 48, 21018–21027. 2019 17. Ning, H.; Huang, X.; Yang, L.*; Zhang, J.* Molecular Design of Organoplatinum(II) Complexes Through a DFT/TDDFT Study: Photophysical Properties and Intermolecular Interactions. Comput. Theor. Chem. 2019, 1150, 91-101. 18. Gu, M.; Yang, L.*; Hase, W. L.; Sun, J.*; Zhang, J.* Energy Transfer of Peptide Ions Colliding with a Self-Assembled Monolayer Surface. The Influence of Peptide Ion Size. Chinese J. Chem. 2019, 37, 237-243.（IF: 6.000，二区） 19. Gu, M.; Liu, X.; Yang, L.*; Sun, S.*; Zhang, J.* Dynamics of Cl-(H2O) + CH3I Substitution Reaction: The Influences of Solvent and Nucleophile. J. Phys. Chem. A 2019, 123, 2203-2210. 20. Alyson Shoji, David Schanzenbach, Ron Merrill, Jiaxu Zhang, Li Yang, and Rui Sun*, Theoretical Study of the Potential Energy Profile of the HBr+ + CO2 → HOCO+ + Br· Reaction, J. Phys. Chem. A 2019, 123, 9791？9799. 2018 21. Xu Liu, Jiaxu Zhang*, Li Yang*, Jianmin Sun*, Competition of F/OH-induced SN2 and proton-transfer reactions with increased solvation, J. Phys. Chem. A 2018, 122 (), 9446-9453. (封面). 22. Xu Liu, Jiaxu Zhang*, Li Yang*, William L. Hase*, How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation, J. Am. Chem. Soc. 2018, 140 (35), pp 10995–11005. （IF: 15.419，一区） 23. Jianfei Wang, Hongyan Ning, Jiaxu Zhang*, Li Yang*, Influences of enhanced conjugated framework on the structures and photophysical properties of BF2 core compounds containing 1,8-naphthyridine derivative: A DFT/TD-DFT study, Optical Materials, 2018, 84, 694–702. 24. Xin Wang,Mengshuai Liu, Li Yang,* Jianwen Lan, Yanglin Chen, and Jianmin Sun*, Synthesis of Zn Modified Carbon Nitrides Heterogeneous Catalyst for the Cycloaddition of CO2 to Epoxides, ChemistrySelect 2018, 3, 4101 – 4109. 25. Wang, M. Q.; Wang, B. N.; Li, W. Q.; Zhou, X.; Yang, L*.; Tian, W. Q. Electronic and Spectroscopic Properties of La-2@C-112 Isomers. Chem. Res. Chinese U. 2018, 34, 241-246. 2017 26. Xu Liu, Chenyang Zhao, Li Yang,* Jiaxu Zhang* & Rui Sun, "Indirect dynamics in SN2@N. Insight into the influence of central atom" Phys. Chem. Chem. Phys 2017, 19，22691-22699. （IF: 3.676，二区） 27. Yong-Tao Ma, Xinyou Ma, Anyang Li, Hua Guo, Li Yang, Jiaxu Zhang and William L. Hase* "Potential energy surface stationary points and dynamics of the F_ + CH3I double inversion mechanism", Phys. Chem. Chem. Phys 2017, 20127-20136.（IF: 3.676，二区） 28. Linyao Zhang, Li Yang, Yijun Zhao, Jiaxu Zhang, Dongdong Feng, and Shaozeng Sun "Effects of Water Molecule on CO Oxidation by OH: Reaction Pathways, Kinetic Barriers, and Rate Constants", J. Phys. Chem. A 2017, 121(26), 4868-4880. 29. Eduardo Carrascosa, Jennifer Meyer, Jia-xu Zhang, Martin Stei, Tim Michaelsen, William L. Hase, Li Yang, and Roland Wester “Imaging dynamic fingerprints of competing E2 and SN2 reactions” Nature Communication, 2017, 8, 25.（IF: 14.919，一区） 30. Xu Liu, Jing Xie, Jia-xu Zhang*, Li Yang*, and William L. Hase “Steric Effects of Solvent Molecules on SN2 Substitution Dynamics” J. Phys. Chem. Lett. 2017, 8 (8), 1885.（IF: 9.353，一区） 31. Li Yang, Xu Liu, Jia-xu Zhang* and Jing Xie “Effects of Microsolvation on a SN2 Reaction: Indirect Atomistic Dynamics and Weakened Suppression of Reactivity” Phys. Chem. Chem. Phys 2017, 19, 9992.（IF: 3.676，二区） 32. Li Yang, Jia-xu Zhang*, Jing Xie, Xinyou Ma, Linyao Zhang, Chenyang Zhao, and William L. Hase “Competing E2 and SN2 Mechanisms for the F？ + CH3CH2I Reaction” J. Phys. Chem. A 2017, 121, 1078. 2016 33. Li Yang and Jiaxu Zhang,* "The Non-IRC Mechanism of OH Anion Reaction with CH3OOH Revealed by Direct Dynamics Simulations" Comput. Theor. Chem., 2016, 1090, 47-51. 34. Jiaxu Zhang, Li Yang,* and Li Sheng “Electronic Structure Theory Study of the Microsolvated F–(H2O) + CH3I SN2 Reaction” J. Phys. Chem. A 2016, 120, 3613-3622. 35. Xu Liu, Jiaxu Zhang*, Li Yang,* and Rui Sun "Theoretical Studies on F– + NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen" J. Phys. Chem. A 2016, 120,3740-3746. 36. Li Yang and Jiaxu Zhang,* "The potential energy surface of OH anion reaction with CH3OOH: Theoretical investigations" Comput. Theor. Chem., 2016, 1089, 1-5. 37. Jiaxu Zhang, Li Yang,* Jing Xie, and William L. Hase “Microsolvated F-(H2O) + CH3I SN2 Reaction Dynamics. An Insight into the Suppressed Formation of Solvated Products” J. Phys. Chem. Lett. 2016, 7 (4), 660.（IF: 9.353，一区） 38. Hu, Y. Y.; Li, W. Q.; Yang, L.; Feng, J. K.; Tian, W. Q.* The electronic properties and nonlinear optical responses of the intermediate structures in rolling graphene to carbon nanotubes. Canadian Journal Of Chemistry 2016, 94, 50-59. 39. Hu, Y. Y.; Li, W. Q.*; Yang, L.; Feng, J. K.; Tian, W. Q.* Electronic properties and nonlinear optical responses of boron/nitrogen-doped zigzag graphene nanoribbons. Canadian Journal Of Chemistry 2016, 94, 620-625. 2014 40. Yuxin Li, Xiujie Hu,* Shuyun Zhou,* Li Yang, Jun Yan, Chenghua Sun, and Ping Chen “A facile process to produce highly conductive poly(3,4-ethylenedioxythiophene) films for ITO-free flexible OLED devices” J. Mater. Chem. C, 2014, 2, 916-924.（IF: 7.393，一区） 41. Li Yang, Daniel Tunega, Lai Xu, Niranjan Govind, Rui Sun, Ramona Taylor, Hans Lischka, Wibe A. DeJong, and William L. Hase “Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction” J. Phys. Chem. C 2013, 117 (5), 17613-17622.（IF: 4.126，二区） 42. Chen Li, Li Yang*, Meng, Xiujie Hu, Zhixiang Wei, Ping Chen, and Shuyun Zhou* “Tuning PANI Nanostructure by Driving Force for Diverse Capacitance Performance” RSC Advances 2013, 3, 21315-21319. 43. S. Pratihar, S. Kohale, L. Yang, P. Manikandan, K. Gibson, D. Killelea, H. Yuan, S. Siberner, and W. L. Hase “Chemical Dynamics Simulations of High energy Xenon atom Collisions with the {0001} Surface of Hexagonal Ice” J. Phys. Chem. C 2013, 117 (5), 2183-2193. （IF: 4.126，二区） 44. 解晓艳，庞玉莲，肖时卓，杨丽，邹应全*，陈萍，周树云* “磺酸肟酯类光产酸剂的制备及性能研究”影响科学与光化学，2013， 31(4), 305-315. 45. Jia-xu Zhang, Li Yang, and Diego Troya,* “Chemical Dynamics Simulations of Hydroxyl Radical Reaction with Ethene”, Chin. J. Chem. Phys. 2013, Vol. 6, 765-773. 46. Li Yang and William L. Hase “Direct Dynamics Determination of the Reaction Pathways for Decomposition of the Cross-Linked Epoxy Resin Constituent CH3-NH-CH=CH-CH3” Computational and Theoretical Chemistry, 2012, 990, 62-66. 47. Li Yang and William L. Hase “Use of direct dynamics simulations to determine unimolecular reaction paths and Arrhenius parameters for large molecules” J. Chem. Theory Comput. 2011, 7, 3478-3483 (11月份封面) 48. Li Yang and William L. Hase “A Model DMMP/TiO2(s) Intermolecular Potential Energy Function Developed From AB INITIO Calculations” J. Phys. Chem. C 2011, 115, 12403-12423 （IF: 4.126，二区） 49. G. L. Barnes, K. Young, L. Yang, and W. L. Hase “Fragmentation and Reactivity in Collisions of Protonated Diglycine with Chemical Modified F-SAM Surfaces” J. Chem. Phys. 2011, 134, 094106（IF: 3.488，二区） 50. Li Yang, Robert M. Shroll, J. Zhang, U. Lourderaj, Jiangping Wang, M. T. Rodgers, Emilio Martínez-Nú？ez, Srirangam V. Addepalli and William L. Hase “Theoretical Investigation on the Mechanism of Gas-Phase Unimolecular Decomposition of DMMP” J. Phys. Chem. A 2009, 113, 13762-13771 51. Li Yang, Oleg A. Mazyar, U. Lourderaj, and William L. Hase “Chemical Dynamics Simulations of Energy Transfer in Collisions of Protonated Peptide Ions with a Perfluorinated Alkylthiol Self-Assembled Monolayer Surface” J. Phys. Chem. C 2008, 112, 9377-9386 （IF: 4.126，二区） 52. Li Yang, Ai-Min Ren, Ji-Kang Feng, Xiao-Dong Liu, Yu-Guang Ma, and Hong-Xing Zhang “Theoretical Studies of Ground and Excited Electronic States in a Series of Rhenium(I) Bipyridine Complexes Containing Diarylethynyl-Based Structure” Inorganic Chemistry, 2004, 43, 5961-5972 （IF: 5.165，二区） 53. Li Yang, Ai-Min Ren, Ji-Kang Feng, Xiao-Juan Liu, Yu-Guang Ma, Ming Zhang, Xiao-Dong Liu, Jia-Cong Shen, and Hong-Xing Zhang “Theoretical Studies of Ground and Excited Electronic States in a Series of Halide Rhenium(I) Bipyridine Complexes” J. Phys. Chem. A, 2004, 108, 6797-6808 54. Li Yang, Ai-Min Ren, Ji-Kang Feng, and Ji-Fen Wang “Theoretical Investigation of Optical and Electronic Property Modulations of π-Conjugated Polymers Based on the Electron-Rich 3,6-Dimethoxy-fluorene Unit” J. Org. Chem. 2005, 70, 3009-3020 （IF: 4.354，二区） 55. Li Yang, Ji-Kang Feng, and Ai-Min Ren “Theoretical Study on Electronic Structure and Optical Properties of Phenothiazine-Containing Conjugated Oligomers and Polymers” J. Org. Chem., 2005, 70, 5987-5996 56. Li Yang, Ji-Kang Feng, and Ai-Min Ren “Theoretical Studies on the Electronic and Optical Properties of Two New Alternating Fluorene/Carbazole Copolymers” J. Comput. Chem., 2005, 26, 969–979 57. Li Yang, Ji-Kang Feng, Ai-Min Ren, Ming Zhang, Yu-Guang Ma, and Liao-Dong Liu “Structures, Electronic States and Electroluminescent Properties of a Series of CuI Complexes” Eur. J. Inorg. Chem. 2005, 1867–1879 58. Li Yang, Ji-Kang Feng, Yi Liao, Ai-Min Ren “A theoretical investigation on the electronic and optical properties of p-conjugated copolymers with an efficient electron-accepting unit bithieno[3,2-b:2030-e]pyridine” Polymer 2005, 46, 9955-9964 59. Li Yang, Ji-Kang Feng, Ai-Min Ren “Theoretical Studies on the Electronic and Optical Properties of Two Thiophene-Fluorene Based π-Conjugated Copolymers” Polymer 2005, 46, 10970-10981 60. Li Yang, Yi Liao, Ji-Kang Feng, and Ai-Min Ren “Theoretical Studies of the Modulation of Polymer Electronic and Optical Properties through the Introduction of the Electron-Donating 3,4-Ethylenedioxythiophene or Electron-Accepting Pyridine and 1,3,4-Oxadiazole Moieties” J. Phys. Chem. A 2005, 109, 7764-7774 61. Li Yang, Ai-Min Ren, Ji-Kang Feng “Theoretical Studies of Ground and Excited Electronic States of Complexes M(CO)4(phen) (M = Cr, Mo, W; phen=1,10-phenanthroline)” Synthetic Metals 2005, 152, 265-268 62. Li Yang, Ji-Kang Feng, Ai-Min Ren, Chia-Chung, Sun “The electronic structure and optical properties of carbazole-based conjugated oligomers and polymers: A theoretical investigation” Polymer, 2006, 47(4), 1397-1404 63. Li Yang, Ji-Kang Feng, Ai-Min Ren, Chia-Chung Sun “Theoretical investigations on the modulation of the polymer electronic and optical properties by introduction of phenoxazine” Polymer, 2006, 47 (9), 3229-3239 64. Li Yang, Ji-Kang Feng, Ai-Min Ren “Structural, Electronic and Optical Properties of A Series of Oligofluorene-Thiophene Oligomers and Polymers” Journal of Molecular Structrue: THEOCHEM 2006, 758, 29-39 65. Li Yang, Ji-Kang Feng, Ai-Min Ren “Theoretical Investigations of the Substituent Effect on the Absorption and Emission Properties for a Series of Platinum (II) Complexes Supported by Tetradentate N2O2 Chelates” Journal of Molecular Structrue: THEOCHEM 2006, 760, 193-201 66. Li Yang, Ji-Kang Feng, Wai-Yeung Wong, Suk-Yue Poon “Electronic structure and optical properties of germanium-bridged platinum(II)-containing diethynylfluorene monomer and oligomers: A theoretical investigation” Polymer, 2007, 48(21), 6457-6463 67. Li Yang, Ji-Kang Feng, Yi Liao, Ai-Min Ren “Theoretical studies on the electronic and optical properties of two blue-emitting fluorene-pyridine-based copolymers” Optical Materials 2007, 29, 642 68. Li Yang, Ji-Kang Feng, Ai-Min Ren “Theoretical study on electronic structure and optical properties of novel donor-acceptor conjugated copolymers derived from benzothiadiazole and benzoselenadiazole” Journal of Molecular Structrue: THEOCHEM, 2007, 8016(1-3), 161-170 69. Li Yang, Ji-Kang Feng, Ai-Min Ren "Electronic properties of two series of blue-emitting conjugated oligomers and polymers based on cyanostilbene: A quantum chemistry study” Chinese Journal Of Chemsitry, 2007, 25(10), 1491-1498 70. Li Yang, Ji-Kang Feng, Ai-Min Ren “Theoretical studies on several TPA materials with three different pi electron centers” Chemical Journal Of Chinese Universities-Chinese 2004, 25 (3), 526-530 71. Liu XD, Ren AM, Feng JK, Li Yang, Yang B, Sun CC “Theoretical studies of electronic structures, electronic spectra and substituent effect in cyclometalated phenylpyridine Ir (III) complex and its derivatives using density functional theory” Chemical Journal Of Chinese Universities-Chinese 2004, 25 (12), 2295-2298 72. Yi Liao, Ji-Kang Feng, Li Yang, Ai-Min Ren, and Hong-Xing Zhang “Theoretical Study on the Electronic Structure and Optical Properties of Mercury-Containing Diethynylfluorene Monomer, Oligomer, and Polymer” Organometallics 2005, 24, 385-394 （IF: 3.876，二区） 73. Li M, Zhang M, Zeng M, Zhang W, Yang B, Ma YG, Li YZ, Li Yang, Feng JK “Electrochemical properties and electronic energy level of phosphorescent complexes (L)Re(CO)(3)Cl(L = alpha,alpha-diamine)” Chemical Journal Of Chinese Universities-Chinese 2005, 26 (2), 317-320 74. Zhang M, Lu P, Wang XM, Xia H, Zhang W, Yang B, Liu LL, Li Yang, Yang M, Ma YG, Feng JK, Wang DJ “Synthesis, characterization and photophysical properties of rhenium(I)-containing polyfluorene-based copolymers” Thin Solid Films 2005, 477 (1-2), 193-197 75. Wang J. F., Feng J.K., Ren A.M., Li Yang, “Theoretical studies of the structure, absorption and emission properties of terfluorene and ter(9,9-diarylfluorene) derivatives” Chinese Journal Of Chemsitry, 2005, 23 (12), 1618-1624 76. Liao, Yi, Shi, Li-Li, Feng, Ji-Kang, Li Yang, Ren, Ai-Min “Effect of substitution on the structures and optoelectronic properties of mercury-containing diethynylfluorene” Journal of Theoretical & Computational Chemistry 2006, 5, 401-409 77. Liu, X. D., Feng, J. K., Ren, A. M., Li Yang, Yang, Bing, Ma, Yuguang “Theoretical studies of electronic structures, absorption and emission spectra in cyclometalated phenylpyridine Ir(III) complex and its derivatives using density functional theory” Optical Materials, 2006, 29(2-3), 231-238 78. Liu, X. D., Ren, A. M., Feng, J. K., Li Yang, Xu Hai, Shi Min-Min, Sun Chia-Chung “Quantum chemical investigation for electronic structure and spectrum of F-substituted Alq(3) derivatives: An approach to blue luminescence of Alq(3) derivatives” Chemical Journal Of Chinese Universities-Chinese, 2006, 27(11), 2156-2159 79. Liao, Yi, Yang, Guo-Chun, Feng, Ji-Kang, Shi, Li-Li, Yang, Shuang-Yang, Li Yang, Ren, Ai-Min “Theoretical study on the optoelectronic properties of electron-withdrawing substituted diethynylfluorenyl gold(I) complexes” J. Phys. Chem. A, 2006, 110(48), 13036-13044 80. Liao Yi, Shi L. L., Feng J. K., Li Yang, Ren Ai-min “Luminescent properties of mercury-taining diethynylfluorene derivatives” Chemical Research In Chinese Universities, 2007, 23 (1), 92-95 81. Liu B., Feng J.K., Ren A.M., Li Yang, Zou Lu-Yi “Theoretical investigation on electronic structure and optical properties of polyfluorene by copolymerization with dibenzothiophene” Acta Chimica Sinica 2007, 65(8), 673-677 82. Bo D.-S., Ren A.M., Feng J.K., Li Yang, “Theoretical studies on the ground state and excited state of poly (3,9-carbazole)” Chemical Journal Of Chinese Universities-Chinese, 2007, 28(5), 955-959 83. Li, Y. Y., Ren, A.M., Feng, J. K., Li Yang, Sun, Chia-Chung “A theoretical investigation on the absorption and emission properties of isomeric benzofuran trimers” Optical Materials, 2007, 29(12), 1571-1578 84. Li Yan, Feng J.K., Ren A.M., Li Yang “Theoretical investigation of electronic structures and optical properties of conjugated polymers derived from fluorene and benzoselenadiazole” Chemical Journal Of Chinese Universities-Chinese, 2007, 28(8), 1561-1565 85. Li Y. Y., Ren A. M., Feng J. K., Li Yang, “Theoretical investigation on the luminescent properties of PTB/PBI copolymer” Acta Chimica Sinica 2008, 66(10), 1196-1202 友情链接 链接名称 与美国夏威夷大学 孙睿 教授保持长期合作 链接地址 简单介绍 链接名称 与美国弗吉尼亚理工大学 Troya 教授有良好合作 链接地址 http://www.chem.vt.edu/people/faculty/troya-diego/ 简单介绍