邮箱: ias_llzhao@njtech.edu.cn
赵莉莉, 博士，教授，博士生导师，洪堡学者，江苏特聘教授。2007年毕业于河南大学，获得学士学位。2012年毕业于中国科学院研究生院，获得博士学位。2012-2014年在新加坡科技局（A*STAR）高性能计算研究院（IHPC）任职科学家（Scientist I）。2014-2016年入选德国洪堡学者（Humboldt Fellow），在德国马尔堡大学（Philipps-Universität Marburg）从事博士后研究工作。2016年11月加入南京工业大学，2019年获聘“江苏特聘教授”。
近期研究方向：
将计算化学与机器学习相结合，重点开展以下研究：
1. 基于机器学习方法研究均相催化、仿生催化及酶催化体系的反应机理，聚焦催化过程中的热力学、动力学特征及选择性调控机制，推动高效催化剂的理性设计与优化。
2. 采用数据驱动策略开展新型化学键的创制与功能调控。系统探究化学键的成键本质，并基于新型化学键进行分子设计，并研究其在惰性分子（如 CO₂、N₂、CH₄）活化与催化转化中的作用机制及应用。
学术成绩：
赵莉莉教授主要从事计算化学方向的研究工作，在分子设计/催化剂设计、催化机理、探索新型成键方式、研究卡本的结构及反应活性等方面取得了一些创新性研究成果，迄今已在Science、Nature Chem.、J. Am. Chem. Soc.、Angew. Chem., Int. Ed.、Nature Commun.、ACS Catal.、Chem. Sci.、Chem. Rev.、Nature Rev. Chem.等期刊公开发表SCI论文150余篇。2014入选德国洪堡学者，2019年获聘江苏特聘教授，2020年荣获霍英东教育基金会第十七届高等院校青年教师奖三等奖。入职以来，主持了国家自然科学基金青年项目、面上项目（2项）、江苏省自然科学基金青年项目、优秀青年项目、江苏特聘教授基金项目等。应邀参加国际国内学术会议并做邀请报告30余次。
主持科研项目：
1. 国家自然科学基金‒面上项目，项目号：22373050，2024.01-2027.12
2. 国家自然科学基金‒面上项目，项目号：21973044，2020.01-2023.12
3. 国家自然科学基金‒青年项目，项目号：21703099，2018.01-2020.12
4. 国家自然科学基金‒海外及港澳学者合作研究基金, 项目号: 21828101, 2019.01-2020.12
5. 江苏特聘教授基金 2019.08-2022.07
6. 江苏省自然科学基金‒优秀青年项目，项目号：BK20211587，2021.07-2024.06
7. 江苏省自然科学基金‒青年项目，项目号：BK20170964，2017.07-2020.06
8. 材料化学工程国家重点实验室‒开放课题，项目号：KL19-11，2019.01-2021.12
9. 材料化学工程国家重点实验室‒自主课题，项目号：SKL-MCE-23A06，2024.01-2026.12
2025
1. Yu-He Xu#, Xing Yang#, Ya-Nan Yang, Lili Zhao*, Gernot Frenking*, and Zhong-Ming Sun*, Synthesis of triple-decker sandwich compounds featuring a M–M bond through cyclo-Bi5 and cyclo-Sb5 rings Nat. Chem. 2025. DOI:10.1038/s41557-025-01765-4.
2. Lei Qin#, Yue Qiao#, Miaomiao Xu, Wei Li, Shi-Peng Sun, Yonghong Hu and Lili Zhao*. A Computational mechanistic study on the Pd (II)-catalyzed γ-C(sp3)-H lactamization and Further Rational Design. Catal. Sci. Technol. 2025. Doi:10.1039/D4CY01302F
3. Guanjun Wang, Qin Ma, Baichun Wang, Yang Yang, Lili Zhao, Mingfei Zhou* and Gernot Frenking*, Spectroscopy and Bonding Analysis of ArnBO+ (n = 1–3) Cations That Possess Argon–Boron Multiple Bonds. J. Am. Chem. Soc. 2025, 147, 2491-2501.
2024
4. Lili Zhao, Sudip Pan, Gernot Frenking, Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation, in Comprehensive Computational Chemistry (First Edition) (Eds.: M. Yáñez, R. J. Boyd), Elsevier, Oxford, 2024, 322-361.
5. Lei Qin#, Ruiqin Liu#, Filip Sagan#, Zhaoyin Zhang, Lili Zhao*, Mariusz Mitoraj* and Gernot Frenking*, The strongest dative bond in main-group compounds. Theoretical study of OAeF− (Ae = Be–Ba). Phys. Chem. Chem. Phys. 2024. 26, 24294-24313.
6. Lei Qin#, Yu-qian Liu#, Ruiqin Liu, Xing Yang, Zhong-hua Cui, Lili Zhao*, Sudip Pan*, Stefan Fau* and Gernot Frenking*, Analysis of the Unusual Chemical Bonds and Dipole Moments of AeF− (Ae=Be−Ba): A Lesson in Covalent Bonding. Chem. Eur. J. 2024, 30, e202304136.
7. Zhaoyin Zhang, Qin Ma, Xing Yang, Shuqi Zhang, Kai Guo and Lili Zhao*, A computational mechanistic study on the formation of aryl sulfonyl fluorides via Bi(III) redox-neutral catalysis and further rational design. J. Comput. Chem. 2024, 45, 2979-2990.
8. Yuqing Huang#, Manman Zhu#, Shuqi Zhang, Yue Qiao and Lili Zhao*, A computational mechanistic study on the Ni-catalyzed asymmetric alkynyl propyl hydroxyaminations: origin of enantioselectivity and further rational design.New J Chem. 2024, 48, 12565-12574.
9. Yuna Bai, Anmei Xian, Xing Yang, Ming Zhou, Xuefei Zhao and Lili Zhao*, Mechanistic study of the Ni-catalyzed hydroalkylation of 1,3-dienes: The origins of regio- and enantioselectivities and a further rational design. J. Comput. Chem. 2024, 45, 610-621.
10. Changqu Lin, Yunlin Shi, Lulu Xu, Zhengyue Wang, Lili Zhao, Hongli Wu*, Fei Cao and Ping Wei, Insight into the alkaline earth metal salt promotion for alkali-catalyzed glucose isomerization. Catal. Sci. Technol., 2024, 14, 718-727.
11. Andoni Ugartemendia, Irene Casademont-Reig, Lili Zhao, Zuxian Zhang, Gernot Frenking, Jesus M. Ugalde, Aran Garcia-Lekue* and Elisa Jimenez-Izal*, Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene. Chem. Sci. 2024, 15, 6151-6159.
12. Haodong Xie#, Wei Zhao#, Heping Wei, Yang Yu, Lili Zhao, Jonathan B. Baell and Fei Huang*, A copper-catalyzed annulation reaction of diazo esters with propargyl amines for the synthesis of 2,5-dihydropyrroles. Org. Chem. Front. 2024, 11, 4546-4555
13. Jian Xu, Sudip Pan, Shenglai Yao, Christian Lorent, Christian Teutloff, Zhaoyin Zhang, Jun Fan, Andrew Molino, Konstantin B. Krause, Johannes Schmidt, Robert Bittl, Christian Limberg, Lili Zhao, Gernot Frenking* and Matthias Driess*, Stabilizing Monoatomic Two-Coordinate Bismuth(I) and Bismuth(II) Using a Redox Noninnocent Bis(germylene) Ligand. J. Am. Chem. Soc. 2024, 146, 6025-6036.
14. Jun Fan#, Jian Xu#, Qin Ma#, Shenglai Yao, Lili Zhao, Gernot Frenking* and Matthias Driess*, Silylene-Stabilized Neutral Dibora-Aromatics with a B═B Bond. J. Am. Chem. Soc. 2024, 146, 20458-20467.
15. Shenglai Yao, Markus Stefan Budde, Xing Yang, Yun Xiong, Lili Zhao and Matthias Driess*, Disilicon-Mediated Carbon Monoxide Activation: From a 1,2,3-Trisila- to 1,3-Disilacyclopentadienes with Hypercoordinate λ4Si-λ3C Double Bonds. Angew. Chem. Int. Ed 2024, 64, e202414696.
16. Mohd Nazish, Tim Patten, Yuqing Huang, Saroj Kumar Kushvaha, Lili Zhao*, Anna Krawczuk*, Gernot Frenking* and Herbert W. Roesky*, Neutral 4π-electron tetrasilacyclobutadiene contains unusual features of a Möbius-type aromatic ring. Commun. Chem. 2024, 7, 307.
2023
17. Jiao Chen, Jiali Cai, Feng Sha, Wenjun Sun, Xilei Lyu, Yonghui Chang, Fei Cao*, Lili Zhao*, Hongli Wu* and Pingkai Ouyang, Chemo-enzymatic cascades producing 2,5-furandicarboxylic acid precursors viad-gluconate “barbell oxidation” and dehydration. Green Chem. 2023, 25, 7126-7140.
18. Ming Chen#, Zhaoyin Zhang#, Jun Liu, Gongyu Li, Lili Zhao* and Zhenbo Mo*, Isolation and Reactivity of Homoleptic Diphosphene Lead Complexes. Angew. Chem., Int. Ed. 2023, 62, e202312837..
19. Till L. Kalkuhl, Lei Qin, Lili Zhao*, Gernot Frenking* and Terrance J. Hadlington*, On the σ-complex character of bis(gallyl)/digallane transition metal species. Chem. Sci. 2023, 14, 11088-11095.
20. Yuanyuan Qu, Junyuan Hu, Fengzhen Guo, Dong Ji, Yuguang Li, Zhenjiang Li, Yunsheng Xu, Jin Huang*, Lili Zhao* and Kai Guo*, Understanding Alkali Cation-Assisted Ring-Opening Polymerization of Macrocyclic Carbonate: Kinetics and Thermodynamics. Macromolecules 2023, 56, 6790-6797.
21. Cheng-Han Yu, Ka-Chun Au-Yeung, Ruiqin Liu, Chao-Hsien Lee, Dandan Jiang, Bamlaku Semagne Aweke, Chia-Hung Wu, Yu-Jou Wang, Ting-Hsuan Wang, Kien Voon Kong, Glenn P. A. Yap, Wen-Ching Chen*, Gernot Frenking*, Lili Zhao* and Tiow-Gan Ong*, Diversification of the Carbodicarbene Class by Embedding an Anionic Component in its Scaffold. Chem. Eur. J. 2023, 29, e202302886.
22. Dongmin Wang, Wang Chen, Cai Zhai, Lili Zhao*, Shengfa Ye* and Gengwen Tan*, Monosubstituted Doublet Sn(I) Radical Featuring Substantial Unquenched Orbital Angular Momentum. J. Am. Chem. Soc. 2023, 145, 6914-6920.
23. Dongmin Wang, Cai Zhai, Yizhen Chen, Yuhao He, Xiao-dan Chen, Shanle Wang, Lili Zhao*, Gernot Frenking*, Xinping Wang* and Gengwen Tan*, An isolable germylyne radical with a one-coordinate germanium atom. Nat. Chem. 2023, 15, 200-205.
24. Xuyang Wang, Binglin Lei, Zhaoyin Zhang, Ming Chen, Hua Rong, Haibin Song, Lili Zhao* and Zhenbo Mo*, Isolation and characterization of bis(silylene)-stabilized antimony(I) and bismuth(I) cations. Nat. Commun. 2023, 14, 2968.
25. Min Liu#, Xing Yang#, Quanchun Sun, Tao Wang, Runbo Pei, Xingyu Yang, Yue Zhao, Lili Zhao*, Gernot Frenking* and Xinping Wang*, Lewis Acid-Mediated Radical Stabilization and Dynamic Covalent Bonding: Tunable, Reversible and Photocontrollable. Angew. Chem., Int. Ed. 2023, 62, e202300068.
26. Ming Chen#, Zhaoyin Zhang#, Zihao Qiao, Lili Zhao* and Zhenbo Mo*, An Isolable Bis(Germylene)-Stabilized Plumbylone. Angew. Chem., Int. Ed. 2023, 62, e202215146.
27. Ruiqin Liu, Lei Qin, Zhaoyin Zhang, Lili Zhao*, Filip Sagan*, Mariusz Mitoraj* and Gernot Frenking*, Genuine quadruple bonds between two main-group atoms. Chemical bonding in AeF− (Ae = Be–Ba) and isoelectronic EF (E = B–Tl) and the particular role of d orbitals in covalent interactions of heavier alkaline-earth atoms. Chem. Sci. 2023, 14, 4872-4887.
28. Lei Qin, Zhaoyin Zhang, Ruiqin Liu, Ming Zhou and Lili Zhao*, A computational mechanistic study of the cleavage of sulfur-sulfur bond by Frustrated Lewis Pairs. Tetrahedron Lett. 2023, 154411.
29. Congcong Zhang, Han Bai, Junyuan Hu, Kai Guo and Lili Zhao*, Computationally rational design of metal-involving halogen bonds with π-covalency: Structures and bonding analysis. J. Comput. Chem. 2023, 44, 480-488.
30. Hai-Xia Li, Zhong-Hua Cui, Dandan Jiang, Lili Zhao* and Sudip Pan*, Chapter 9 - M(L)8 complexes (M=Ca, Sr, Ba; L=PH3, PF3, N2, CO): Act of an alkaline-earth metal as a conventional transition metal in Atomic Clusters with Unusual Structure, Bonding and Reactivity (Eds.: P. K. Chattaraj, S. Pan, G. Merino), Elsevier, 2023, pp. 157-171.
31. Dandan Jiang, Manas Ghara, Sudip Pan, Lili Zhao* and Pratim Kumar Chattaraj*, Chapter 23 - Application of frustrated Lewis pairs in small molecule activation and associated transformations in Atomic Clusters with Unusual Structure, Bonding and Reactivity (Eds.: P. K. Chattaraj, S. Pan, G. Merino), Elsevier, 2023, pp. 387-410.
2022
32. Silin Xu#, Dandan Jiang#, Zejun Peng#, Long Hu, Tao Liu, Lili Zhao* and Junfeng Zhao*, Ynamide-Mediated Peptide Bond Formation: Mechanistic Study and Synthetic Applications. Angew. Chem., Int. Ed. 2022, 61, e202212247.
33. Bamlaku Semagne Aweke, Cheng-Han Yu, Minna Zhi, Wen-Ching Chen, Glenn P. A. Yap, Lili Zhao* and Tiow-Gan Ong*, A Bis-(carbone) Pincer Ligand and Its Coordinative Behavior toward Multi-Metallic Configurations. Angew. Chem., Int. Ed. 2022, 61, e202201884.
34. Jiao Chen, Zhenhua Zhu, Jiali Cai, Mengru Cao, Feng Sha, Sha Tao, Hao Yang, Haifeng Gan, Hongli Wu, Fei Cao*, Lili Zhao* and Pingkai Ouyang, Application of sugar-containing biomass: one-step synthesis of 2-furylglyoxylic acid and its derivatives from a vitamin C precursor. Green Chem 2022, 24, 2000-2009.
35. Wei Fang, Sudip Pan, Wei Su, Shuao Wang, Lili Zhao*, Gernot Frenking* and Congqing Zhu*, Complex Featuring Two Double Dative Bonds Between Carbon(0) and Uranium. CCS Chemistry 2022, 4, 1921-1929.
36. Mingdong Zhong, Xianlu Cui, Botao Wu, Gao-Xiang Wang, Wen-Xiong Zhang, Junnian Wei*, Lili Zhao* and Zhenfeng Xi*, Dinitrogen Functionalization Affording Structurally Well-Defined Cobalt Diazenido Complexes. CCS Chemistry 2022, 4, 532-539.
37. Lili Zhao*, Sudip Pan and Gernot Frenking*, Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation. In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2022, 2, 322-361.
38. Lili Zhao*, Sudip Pan and Gernot Frenking*, The nature of the polar covalent bond. J. Chem. Phys. 2022, 157, 034105.
39. Runfeng Huang, Jiali Cai, Lei Yao, Yuna Bai, Kai Guo and Lili Zhao*, Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes. J. Comput. Chem. 2022, 43, 440-447.
40. Chengxiang Ding, Lei Yao, Lili Zhao* and Gernot Frenking*, How to capture C2O2: structures and bonding of neutral and charged complexes [(NHC)–C2O2–(NHC)]q (NHC = N-heterocyclic carbene; q = 0, 1+, 2+). Chem. Phys. 2022, 24, 16732-16745.
41. Yi-Hang Deng#, Lei Qin#, Ran Li, Yan-Bo Wang, Jun-Yan Zhu, Ji-Ya Fu*, Chuan-Bao Zhang* and Lili Zhao*, Construction of an Axially Chiral Fluorene Nitrile-Based Framework via Benzannulation of Indene Diene with Benzoylacetonitrile. Org. Lett. 2022, 24, 8277-8282.
42. Jiali Cai, Minna Zhi, Junyuan Hu, Tingting Pu, Kai Guo and Lili Zhao*, Mechanistic study of the bismuth mediated fluorination of arylboronic esters and further rational design. RSC Advances 2022, 12, 24208-24216.
43. Chengyuan Qian, Yanshun Ma, Yunhua Zhang, Liling Yuan, Dingxin Zhang, Lili Zhao*, Jian Luo and Xiaohui Wang*, A multi-input/multi-output molecular system based on lanthanide(iii) complexes. Inorg. Chem. Front 2022, 9, 2668-2675.
44. Mohd Nazish, Han Bai, Christina M. Legendre, Regine Herbst-Irmer, Lili Zhao*, Dietmar Stalke* and Herbert W. Roesky*, A neutral vicinal silylene/phosphane supported six-membered C2PSiAu2 ring and a silver(i) complex. Chem. Commun. 2022, 58, 12704-12707.
45. Zhizhou Liu, Alasdair I. McKay, Lili Zhao, Craig M. Forsyth, Violeta Jevtović, Milena Petković*, Gernot Frenking* and Dragoslav Vidović*, Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source. J. Am. Chem. Soc. 2022, 144, 7357-7365.
46. Ji-Yu Tao#, Qing-Hong Zhang#, Tong-Hao Zhu#, Xin-Wen Xu#, Kun Ni, Qiao Zhao, Zheng-Bao Qin, Yu Zhang, Lili Zhao and Kai Zhao*, Visible-light-initiated regio- and stereoselective C(sp2)–H phosphorylation of enamides under transition-metal-free conditions. Inorg. Chem. Front 2022, 9, 6540-6546.
47. Fukuan Zhang, Xuefei Zhao, Jie Zhang, Lili Zhao, Lin Li, Jiayi Yang, Hao Li and Haiqing Luo*, Electrochemically Induced Regio- and Stereoselective (E)-β-C(sp2)−H Trifluoromethylation and Arylsulfonylation of Enamides. Adv. Synth. Catal. 2022, 364, 4036-4042.
48. Lili Zhao, Minna Zhi and Gernot Frenking*, The strength of a chemical bond. Int. J. Quantum Chem. 2022, 122, e26773.
2021
49. Yu-qian Liu, Meng-hui Wang, Runfeng Huang, Lili Zhao* and Zhong-hua Cui*, E-E triple bonds (E = Group 13) promoted by charge transfer from alkali metals. New J Chem 2021, 45, 18392-18399.
50. B. Rösch, T. X. Gentner, J. Langer, C. Färber, J. Eyselein, Lili Zhao, C. Ding, G. Frenking*, S. Harder*, Dinitrogen complexation and reduction at low-valent calcium Science 2021, 371, 1125-1128.
51. Caitilín McManus, Jamie Hicks, Xianlu Cui, Lili Zhao*, Gernot Frenking*, Jose M. Goicoechea* and Simon Aldridge*, Coinage metal aluminyl complexes: probing regiochemistry and mechanism in the insertion and reduction of carbon dioxide. Chem. Sci. 2021, 12, 13458-13468.
52. Sudip Pan, Gabriel Merino* and Lili Zhao*, Confinement Induced Chemical Bonding: Case of Noble Gases. In Chemical Reactivity in Confined Systems, WILEY, 2021, pp. 239-261. (book)
53. Tsz-Fai Leung, Dandan Jiang, Ming-Chun Wu, Dengmengfei Xiao, Wei-Min Ching, Glenn P. A. Yap, Tao Yang, Lili Zhao*, Tiow-Gan Ong* and Gernot Frenking*, Isolable dicarbon stabilized by a single phosphine ligand. Nat. Chem. 2021, 13, 89-93.
54. Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Mohd Nazish, Massimiliano Morganti, Christian Köhler,Jiali Cai, Lili Zhao*, Regine Herbst-Irmer, Dietmar Stalke,* Gernot Frenking,* and Herbert W. Roesky*. Donor-Stabilized Antimony(I) and Bismuth(I) Ions: Heavier Valence Isoelectronic Analogues of Carbones. J. Am. Chem. Soc. 2021, 143, 1301-1306.
55. Changqu Lin, Chaoqun Chai, Yuanzhang Li, Jiao Chen, Yanyu Lu, Hongli Wu, Lili Zhao*, Fei Cao*, Kequan Chen, Ping Weia and Pingkai Ouyang. CaCl2 Molten Salt Hydrate-Promoted Conversion of Carbohydrates to 5-Hydroxymethylfurfural: An Experimental and Theoretical Study. Green Chem. 2021. 23, 2058-2068.
56. Jindian Duan#, Yiyang Mao#, Anmei Xian#, Binsen Rong,Gaochen Xu, Zhenjiang Li, Lili Zhao* Ning Zhu* and Kai Guo*. Copper-catalyzed regioselective [3 + 2] annulation of malonate-tethered acyl oximes with isatins. Chem. Commun. 2021. 57, 3379-3382.
57. Guohai Deng#, Sudip Pan#, Xuelin Dong, Guanjun Wang, Lili Zhao, Mingfei Zhou,* and Gernot Frenking*. CO-Induced Dinitrogen Fixation and Cleavage Mediated by Boron. Chem -Eur J. 2021, 27, 2131-2137.
58. Jiaxi Xu, Anmei Xian, Zhenjiang Li, Jingjing Liu, Zhihao Zhang, Rui Yan, Luoyu Gao, Bo Liu, Lili Zhao, and Kai Guo*. A Strained Ion Pair Permits Carbon Dioxide Fixation at Atmospheric Pressure by C–H H-Bonding Organocatalysis. J. Org. Chem. 2021. 86, 3422-3432.
59. Dandan Jiang#, Xiaojun Li#, Jiali Cai, Yuna Bai, Lixiong Zhang and Lili Zhao*. Mechanistic study of the cooperative palladium/Lewis acid-catalyzed transfer hydrocyanation reaction: the origin of the regioselectivity. Dalton Trans. 2021, 50, 1233-1238.
60. Yi-Chen Chan, Yuna Bai, Wen-Ching Chen, Hsing-Yin Chen, Chen-Yu Li, Ying-Yann Wu, Mei-Chun Tseng, Glenn P. A. Yap, Lili Zhao*, Hsuan-Ying Chen*, and Tiow-Gan Ong*, Synergistic Catalysis by Brønsted Acid/Carbodicarbene Mimicking Frustrated Lewis Pair-Like Reactivity. Angew. Chem., Int. Ed. 2021,60, 19949-19956.
61. Xianlu Cui, Chengxiang Ding, Congcong Zhang, Zixian Jiao, Lixiong Zhang, Xuefei Zhao*, and Lili Zhao*, Computational Mechanistic Study of Brønsted Acid-Catalyzed Unsymmetrical 1,2,4,5-Tetrazines Synthesis. J. Phys. Chem. A, 2021, 125, 4715–4726.
62. Xianlu Cui#, Qianqian Li#, Lei Yao, Yanshun Ma, Lixiong Zhang, Chuanbao Zhang, and Lili Zhao*, Mechanistic Study of the N-Quaternized Pyridoxal-Catalyzed Biomimetic Asymmetric Mannich Reaction: Insights into the Origins of Enantioselectivity and Diastereoselectivity, J. Org. Chem. 2021, 86, 6592–6599
63. Xianlu Cui*, Chengxiang Ding, Congcong Zhang, Zixian Jiao, Lixiong Zhang, Xuefei Zhao and Lili Zhao*, Computational Mechanistic Study of Brønsted Acid-Catalyzed Unsymmetrical 1,2,4,5-Tetrazines Synthesis. J. Phys. Chem. 2021, 125, 4715-4726.
64. Xiaoyang Jin#, Yuna Bai#, Yangyu Zhou, Guanjun Wang, Lili Zhao, Mingfei Zhou*, and Gernot Frenking*, Highly Coordinated Heteronuclear Calcium-Iron Carbonyl Cation Complexes [CaFe(CO)n]+ (n = 5-12) with d-d Bonding, Angew. Chem., Int. Ed. 2021, 60, 13865-13870.
65. Wei He, Congcong Zhang, Wenyan Zhang, Yuchen Zhu, Zheng Fang, Lili Zhao*, and Kai Guo*, The integration of catalyst design and process intensification in the efficient synthesis of 5-hydroxymethyl-2-furancarboxylic acid from fructose, Chem. Eng. Sci. 2021,245,116858.
66. Ran Li#, Lei Yao#, Yan-Bo Wang, Jun-Yan Zhu, Lixiong Zhang, Ji-Ya Fu*, Chuan-Bao Zhang*, and Lili Zhao*, Divergent Metal-Free [4+2] Cascade Reaction of 1-Indanylidenemalononitrile with 3-Benzylidenebenzofuran-2(3H)-one: Access to Spiro-dihydrofluorene-benzofuranone and Axially Chiral Fluorenylamine-phenol Derivatives, Org. Lett. 2021, 23, 5611–5615.
67. Jian Liu, Melissa M. Bollmeyer, Yujeong Kim, Dengmengfei Xiao, Samantha N. MacMillan, Qi Chen, Xuebing Leng, Sun Hee Kim*, Lili Zhao*, Kyle M. Lancaster*, and Liang Deng*, An Isolable Mononuclear Palladium(I) Amido Complex, J. Am. Chem. Soc. 2021, 143, 10751–10759.
68. Sudip Pan, Lili Zhao*, and Gernot Frenking*, Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state, Theor. Chem. Acc. 2021,140, 69.
69. Wei Su, Yanshun Ma, Libo Xiang, Junyi Wang, Shuao Wang, Lili Zhao*, Gernot Frenking*, and Qing Ye*, Isolation of a Uranium(III)-Carbon Multiple Bond Complex. Chem. Eur. J. 2021, 27, 10006-10011.
70. Yajun Zhang, Dandan Jiang, Zheng Fang, Ning Zhu*, Naixian Sun, Wei He, Chengkou Liu, Lili Zhao*, and Kai Guo*, Photomediated core modification of organic photoredox catalysts in radical addition: mechanism and applications. Chem. Sci. 2021,12, 9432-9441.
2020
71. Wenbang Yang, Li Zhang, Dengmengfei Xiao, Rui Feng, Wenqing Wang, Sudip Pan, Yue Zhao, Lili Zhao*, Gernot Frenking*, and Xinping Wang*. A diradical based on odd-electron σ-bonds. Nature Commun. 2020, 11, 3441.
72. Xuefei Zhao, Dengmengfei Xiao, Xianlu Cui, Chaoqun Chai, Lili Zhao*. Mechanistic insight into the organocalcium-mediated nucleophilic alkylation of benzene and further rational design. Catal. Sci. & Technol. 2020, 10, 950-958.
73. Guohai Deng#, Sudip Pan#, Guanjun Wang, Lili Zhao, Mingfei Zhou*, and Gernot Frenking*, Beryllium Atom Mediated Dinitrogen Activation via Coupling with Carbon Monoxide. Angew. Chem. Int. Ed. 2020, 59, 18201-18207.
74. Guohai Deng#, Sudip Pan#, Guanjun Wang, Lili Zhao, Mingfei Zhou*, and Gernot Frenking*, Side-On Bonded Beryllium Dinitrogen Complexes. Angew. Chem. Int. Ed. 2020, 59, 10603-10609.
75. Kai Zhao*, Zeyu Zhang#, Xianlu Cui#, Yingxue Wang#, Xiandan Wu, Wei-Ming Li, Jiaxu Wu, Lili Zhao*, Jingyu Guo*, and Teck-Peng Loh*. Visible-Light-Induced Regio- and Stereoselective C(sp2)−H Trifluoroethylation of Enamides with 2,2,2-Trifluoroethyl Iodide. Org. Lett. 2020, 22, 9029-9035.
76. Yasa Xie#, Runfeng Huang#, Ran Li, Chuanbao Zhang, Jiya Fu*, Lili Zhao*. Jinfang Yuan*. Metal-free [3+3] benzannulation of 1-indanylidene-malononitrile with Morita–Baylis–Hillman carbonates: direct access to functionalized fluorene and fluorenone derivatives. Chem. Commun. 2020, 56, 1948-1951.
77. Haiyan Cui, Dengmengfei Xiao, Li Zhang, Huapeng Ruan, Yong Fang, Yue Zhao, Gengwen Tan*, Lili Zhao*, Gernot Frenking*, Matthias Driess, Xinping Wang*. Isolable cyclic radical cations of heavy main-group elements. Chem. Commun. 2020, 56, 2167-2170.
78. Guohai Deng#, Shujun Lei#, Sudip Pan#, Jiaye Jin, Guanjun Wang, Lili Zhao, Mingfei Zhou*, and Gernot Frenking*. Filling a Gap: The Coordinatively Saturated Group 4 Carbonyl Complexes TM(CO)8 (TM=Zr, Hf) and Ti(CO)7. Chem. Eur. J. 2020, 26, 10487-10500.
79. Ka-Chun Au-Yeung, Dengmengfei Xiao, Wei-Chih Shih, Hsiu-Wen Yang, Yuh-Sheng Wen, Glenn P. A. Yap, Wen-Ching Chen*, Lili Zhao*, and Tiow-Gan Ong*. Carbodicarbene: geminal-Bimetallic Coordination in Selective Manner. Chem. Eur. J. 2020, 26, 17350-17355
80. Ram Ambre#, Ting-Hsuan Wang#, Anmei Xian, Yu-Shiuan Chen, Yu-Fu Liang, Titel Jurca*, Lili Zhao*, and Tiow-Gan Ong*. Directing Group-Promoted Inert C-O Bond Activation Using Versatile Boronic Acid as a Coupling Agent. Chem. Eur. J. 2020, 26, 17021-17026
81. Tharun Teja Ponduru, Guocang Wang, Sai Manoj, Sudip Pan, Lili Zhao, Gernot Frenking*, and H. V. Rasika Dias*. Synthesis and characterization of heterometallic complexes involving coinage metals and isoelectronic Fe(CO)5, [Mn(CO)5]− and [Fe(CO)4CN]− ligands. Dalton Trans. 2020, 49, 8566-8581
82. Nis-Julian H. Kneusels, Jörn E. Münzer, Kimon Flosdorf, Dandan Jiang, Bernhard Neumüller, Lili Zhao*, Andreas Eichhöfer*, Gernot Frenking*, Istemi Kuzu*. Double donation in trigonal planar iron-carbodiphosphorane complexes - a concise study on their spectroscopic and electronic properties. Dalton Trans. 2020, 49, 2537-2546.
83. Sudip Pan, Gourhari Jana, Ranajit Saha, Lili Zhao*, and Pratim K. Chattaraj*, Intriguing structural, bonding and reactivity features in some beryllium containing complexes. Phys. Chem. Chem. Phys. 2020, 22, 27476-27495.
84. Zhong-hua Cui*, Chen Chen, Qing Wang, Lili Zhao*, Meng-hui Wang, and Yi-hong Ding*. Inverse sandwich complexes of B7M2−, B8M2, and B9M2+ (M = Zr, Hf): The nonclassical M–M bonds embedded in monocyclic boron rings. New J Chem. 2020, 44, 17705-17713.
85. Lili Zhao, Chaoqun Chai, Wolfgang Petz*, and Gernot Frenking*, Carbones and Carbon Atom as Ligands in T ransition Metal Complexes. Molecules. 2020, 25, 4943.
86. Dandan Jiang#, Mingxing Fu#, Yajun Zhang, Qianqian Li, Kai Guo*, Yanhui Yang*, Lili Zhao*. Mechanistic Study of Unprecedented Highly Regioselective Hydrocyanation of Terminal Alkynes: Insight into the Origins of the Regioselectivity and Ligand Effects. J. Comput. Chem. 2020, 41, 279-289.
87. Jun-Yan Zhu#, Ya-Lun Xu#, Qianqian Li#, Chuan-Bao Zhang, Yan-Bo Wang, Lixiong Zhang, Ji-Ya Fu*, and Lili Zhao*. Monitoring the Hierarchical Evolution from a Double-Stranded Helix to a Well-Defined Microscopic Morphology Based on a Turbine-like Aromatic Molecule. ACS Omega. 2020, 5, 16612-16618.
88. Mingxing Fu, Sudip Pan, Lili Zhao*, Gernot Frenking*. Bonding Analysis of the Shortest Bond between Two Atoms Heavier than Hydrogen and Helium: O22+. J. Phys. Chem. A 2020, 124, 1087-1092.
2019
89. Lili Zhao, Sudip Pan, Nicole Holzmann, Peter Schwerdtfeger*, Gernot Frenking*. Chemical Bonding and Bonding Models of Main-Group Compounds. Chem. Rev. 2019, 119, 8781-8845.
90. Lili Zhao, Sudip Pan, Mingfei Zhou*, Gernot Frenking*. Response to Comment on “Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals”. Science, 2019, 365, eaay5021.
91. Lili Zhao, W. H. Eugen Schwarz*, Gernot Frenking*. The Lewis electron-pair bonding model: the physical background, one century later. Nat. Rev. Chem. 2019, 3, 35-47.
92. Lili Zhao, Markus Hermann, W. H. Eugen Schwarz*, Gernot Frenking*. The Lewis electron-pair bonding model: modern energy decomposition analysis. Nat. Rev. Chem. 2019, 3, 48-63.
93. Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Soumen Sinhababu, Paul Niklas Ruth, Regine Herbst-Irmer, Dietmar Stalke*, Munmun Ghosh, Mingxing Fu, Lili Zhao, David Casanova, Gernot Frenking*, Brigitte Schwederski, Wolfgang Kaim*, Herbert W. Roesky*. Isolation of Transient Acyclic Germanium(I) Radicals Stabilized by Cyclic Alkyl(amino) Carbenes. J. Am. Chem. Soc. 2019, 141, 1908-1912.
94. Chaoxian Chi#, Sudip Pan#, Luyan Meng, Mingbiao Luo, Lili Zhao, Mingfei Zhou*, Gernot Frenking*. Alkali Metal Covalent Bonding in Nickel Carbonyl Complexes ENi(CO)3−. Angew. Chem. Int. Ed. 2019, 58, 1732-1738.
95. Qian Wang#, Sudip Pan#, Yan-Bo Wu#, Guohai Deng, Jian-Hong Bian, Guanjun Wang, Lili Zhao, Mingfei Zhou*, Gernot Frenking*. Transition-Metal Chemistry of Alkaline-Earth Elements: The Trisbenzene Complexes M(Bz)3 (M=Sr, Ba). Angew. Chem., Int. Ed. 2019, 58, 17365-17374.
96. Qian Wang#, Sudip Pan#, Shujun Lei, Jiaye Jin, Guohai Deng, Guanjun Wang, Lili Zhao, Mingfei Zhou*, Gernot Frenking*. Octa-coordinated alkaline earth metal–dinitrogen complexes M(N2)8 (M=Ca, Sr, Ba). Nature Commun. 2019, 10, 3375-3382.
97. Soumen Sinhababu, Subrata Kundu, Mujahuddin M. Siddiqui, Alexander N. Paesch, Regine Herbst-Irmer, Brigitte Schwederski, Pinaki Saha, Lili Zhao*, Gernot Frenking*, Wolfgang Kaim*, Dietmar Stalke*, Herbert W. Roesky*. Synthesis of cAAC stabilized biradical of “Me2Si” and “Me2SiCl” monoradical from Me2SiCl2 – an important feedstock material. Chem. Commun. 2019, 55, 4534-4537.
98. Tonghao Zhu, Xiaochen Zhang, Xianlu Cui, Zeyu Zhang, Hui Jiang, Shanshan Sun, Lili Zhao, Kai Zhao*, Teck Peng Loh*. Direct C(sp2)-H Arylsulfonylation of Enamides via Iridium(III)-Catalyzed Insertion of Sulfur Dioxide with Aryldiazonium Tetrafluoroborates. Adv. Synth. Catal. 2019, 361, 3593-3598.
99. Dandan Jiang, Qianqian Li, Mingxing Fu, Xuefei Zhao, Qingyong Meng, Lili Zhao*. Mechanistic Insight into the Highly Regioselective Ni(0)-Catalyzed [2+2] Self-cycloaddition of Electron-Deficient Allenoates. Catal. Sci. & Technol. 2019, 9, 1273-1278.
100. Chaoxian Chi#, Sudip Pan#, Jiaye Jin, Luyan Meng, Mingbiao Luo, Lili Zhao, Mingfei Zhou* and Gernot Frenking*, Octacarbonyl Ion Complexes of Actinides [An(CO)8]+/− (An=Th, U) and the Role of f Orbitals in Metal–Ligand Bonding. Chem. Eur. J. 2019, 25, 11772-11784.
101. Jiaye Jin#, Sudip Pan#, Xiaoyang Jin, Shujun Lei, Lili Zhao*, Gernot Frenking*, Mingfei Zhou*. Octacarbonyl Anion Complexes of the Late Lanthanides Ln(CO)8− (Ln=Tm, Yb, Lu) and the 32-Electron Rule. Chem. Eur. J. 2019, 25, 3229-3234.
102. Ge Qu#, Mingxing Fu#, Lili Zhao, Beibei Liu, Pi Liu, Wenchao Fan, Jun-An Ma, Zhoutong Sun*. Computational Insights into the Catalytic Mechanism of Bacterial Carboxylic Acid Reductase. J. Chem. Inf. Model. 2019, 59, 832-841.
103. Wei Su, Sudip Pan, Xiong Sun, Lili Zhao*, Gernot Frenking*, Congqing Zhu*. Cerium–carbon dative interactions supported by carbodiphosphorane. Dalton Trans. 2019, 48, 16108-16114.
104. Qing Wang, Mingxing Fu, Xiaojun Li, Runfeng Huang, Rainer E Glaser, Lili Zhao*. Aluminum alkoxy-catalyzed biomass conversion of glucose to 5-hydroxymethylfurfural: Mechanistic study of the cooperative bifunctional catalysis. J. Comput. Chem. 2019, 40, 1599-1608.
105. Kimon Flosdorf, Dandan Jiang, Lili Zhao*, Bernhard Neumüller, Gernot Frenking*, Istemi Kuzu*. An Experimental and Theoretical Study of the Structures and Properties of [CDPMe-Ni(CO)3] and [Ni2(CO)4(µ2-CO)(µ2-CDPMe)]. Eur. J. Inorg. Chem. 2019, 2019, 4546-4554.
2018
106. Xuan. Wu#, Lili Zhao#, Jiaye. Jin, Sudip. Pan, Wei. Li, Xiaoyang. Jin, Guanjun. Wang, Mingfei. Zhou*, Gernot. Frenking*. Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, Ba) that mimic transition metals. Science. 2018, 361, 912-916.
107. Lili Zhao, Moritz von Hopffgarten, Diego M. Andrada, Gernot Frenking*. Energy decomposition analysis. WIRE: Comput. Mol. Sci. 2018, 8, e1345.
108. Ting-Hsuan Wang, Ram Ambre, Qing Wang, Wei-Chih Lee, Pen-Cheng Wang, Yuhua Liu, Lili Zhao*, Tiow-Gan Ong*. Nickel-Catalyzed Heteroarenes Cross Coupling via Tandem C–H/C–O Activation. ACS Catalysis. 2018, 8, 11368-11376.
109. Xuan. Wu#, Lili Zhao#, Dandan Jiang, Israel Fernández, Robert Berger, Mingfei Zhou*, Gernot Frenking*. Barium as Honorary Transition Metal in Action: Experimental and Theoretical Study of Ba(CO)+ and Ba(CO)−. Angew. Chem., Int. Ed. 2018, 57, 3974-3980.
110. Wei Su, Sudip Pan, Xiong Sun, Shuao Wang, Lili Zhao*, Gernot Frenking*, Congqing Zhu*. Double dative bond between divalent carbon(0) and uranium. Nature Commun. 2018, 9, 4997.
111. Qiyang Li, Xiuju Wu, Xiaoli, Huang, Yangjun Deng, Nanjian Chen, Dandan Jiang, Lili Zhao*, Zhihua Lin*, Yonggang Zhao*. Tailoring the Fluorescence of AIE-Active Metal–Organic Frameworks for Aqueous Sensing of Metal Ions. ACS Appl. Mater. Interfaces. 2018, 10, 3801-3809.
112. Sudip Pan*, Susmita Kar, Ranajit Saha, Edison Osorio, Ximena Zarate, Lili Zhao*, Gabriel Merino*, Pratim K. Chattaraj*. Boron Nanowheel with an Axle Containing Noble Gas Atoms: Viable Noble Gas bound MB10- Clusters (M = Nb, Ta). Chem -Eur J. 2018, 24, 3590-3598.
113. Sudip Pan, Lili Zhao*, H. V. Rasika Dias*, Gernot Frenking*. Bonding in Binuclear Carbonyl Complexes M-2(CO)(9) (M = Fe, Ru, Os). Inorg. Chem. 2018, 57, 7780-7791.
114. Sudip Pan*, Jose Luis Cabellos, Mesias Orozco-Ic, Pratim K. Chattaraj, Lili Zhao*. Gabriel Merino*, Planar pentacoordinate carbon in CGa5+ derivatives. Phys. Chem. Chem. Phys. 2018, 20, 12350-12355.
115. Gourhari Jana, Sudip Pan*, Edison Osorio, Lili Zhao*, Gabriel Merino, Pratim K. Chattaraj*. Cyanide–isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au). Chem. Phys. 2018, 20, 18491-18502.
116. Wan-Lu Li, Jun-Bo Lu, Lili Zhao, Robert Ponec*, David L Cooper, Jun Li*, Gernot Frenking*.Electronic Structure and Bonding Situation in M2O2 (M = Be, Mg, Ca) Rhombic Clusters. J. Phys. Chem. A. 2018, 122, 2816-2822.
117. Sudip Pan*, Lili Zhao*, and Gabriel Merino*. Improvement in Hydrogen Binding Ability of closo-Dicarboranes via Functionalization and Designing of Extended Frameworks . J Mol. Model. 2018, 24, 307.
2017
118. Lili Zhao, Markus Hermann, Nicole Holzmann, Gernot Frenking*. Dative Bonding in Main Group Compounds. Coord. Chem. Rev. 2017, 344, 163-204.
119. Wen-Ching Chen*, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking*, Tiow-Gan Ong*. Carbodicarbenes: Unexpected π-Accepting Ability during Reactivity with Small Molecules. J. Am. Chem. Soc. 2017, 139, 12830-12836.
120. Lili Zhao#, Bimal Pudasaini#, Alexander Genest, James D Nobbs, Choon Heng Low, Ludger Paul Stubbs, Martin van Meurs*, Notker Rösch*. Palladium-Catalyzed Hydroxycarbonylation of Pentenoic Acids. Computational and Experimental Studies on the Catalytic Selectivity. ACS Catalysis. 2017, 7, 7070-7080.
121. Zhong-hua Cui, Wen-sheng Yang, Lili Zhao*, Yi-hong Ding*, Gernot Frenking*. Unusually Short Be-Be Distances With and Without a Bond in Be2F2 and in Molecular Discuses Be2B8 and Be2B7- . Angew. Chem., Int. Ed. 2016, 55, 7841-7846.
122. Yongwei Huang, Xiaotian Liu, Qing Wang, Jiya Fu*, Lili Zhao*, Zhonghua Liu*, Dongzhu Jin. Highly responsive ethylenediamine vapor sensor based on a perylenediimide-camphorsulfonic acid complex via ionic self-assembly. J. Mater. Chem. C. 2017, 5, 7644-7651.
123. Martin M.Juckel, Jamie Hicks, Dandan Jiang, Lili Zhao*, Gernot Frenking*, Cameron Jones*. An acyclic zincagermylene: rapid activation of dihydrogen at sub-ambient temperature. Chem Commun. 2017, 53, 12692-12695.
124. Guocang Wang, Tharun T. Ponduru, Qing Wang, Lili Zhao*, Gernot Frenking*, Dias, H. V. Rasika*. Heterobimetallic Complexes Featuring Fe(CO)5 as a Ligand on Gold. Chem -Eur J. 2017, 23, 17222-17226.
125. Shimin Chen, Bin Li, Xiaoping Wang, Yanting Huang, Jiancheng Li, Hongping Zhu*, Lili Zhao*, Gernot Frenking*, Herbert W Roesky*. A C(sp2)−H Dehydrogenation of Heteroarenes and Arenes by a Functionalized Aluminum Hydride. Chem -Eur J. 2017, 23, 13633-13637.
126. Zhuang Wu, Jian Xu, Liubov Sokolenko, Yurii L. Yagupolskii, Ruijuan Feng, Qian Liu, Yan Lu, Lili Zhao*, Israel Fernández, Gernot Frenking*, Tarek Trabelsi, Joseph S Francisco*, Xiaoqing Zeng*,. Parent Thioketene S-Oxide H2CCSO: Gas-Phase Generation, Structure, and Bonding Analysis. Chem -Eur J. 2017, 23, 16566-16573.
127. Dayne. C. Georgiou#, Lili Zhao#, David J. D. Wilson, Gernot. Frenking*, Jason. L. Dutton*. NHC-Stabilised Acetylene—How Far Can the Analogy Be Pushed? Chem. -Eur. J. 2017, 2926-2934.
128. Qingnan Zhang#, Wan-Lu. Li#, Lili Zhao#, M. Chen, M. Zhou, Jun. Li*, Gernot. Frenking*. A Very Short Be–Be Distance but No Bond: Synthesis and Bonding Analysis of Ng–Be2O2–Ng′ (Ng, Ng′=Ne, Ar, Kr, Xe). Chem. -Eur. J. 2017, 2035-2039.
129. Wei-Chih Shih, Yun-Ting Chiang, Qing Wang, Ming-Chun Wu, Glenn P. A.Yap, Lili Zhao*, Tiow-Gan Ong*. Invisible Chelating Effect Exhibited between Carbodicarbene and Phosphine through π–π Interaction and Implication in the Cross-Coupling Reaction. Organometallics. 2017, 36, 4287-4297.
130. Jiaye Jin#, Lili Zhao#, Xiaonan Wu, Wei Li, Yuhong Liu, Diego M. Andrada, Mingfei Zhou*, Gernot Frenking*. Dicarbonyls of Carbon and Methylidyne Cations. J. Phys. Chem. A. 2017, 121, 2903-2910.
131. Lili Zhao, Wolfgang Petz*, Gernot Frenking*, Istemi Kuzu, Bernhard Neumuller*. Synthesis and bonding model of chelate stabilized [Ph2P(CH2)nPPh2CF2]2+ (n=2, 3) dications. J. Fluorine Chem. 2017, 196, 72-80.
132. Lili Zhao, Rafael. Grande-Aztatzi, Cina. Forouton-Nejad*, Jesus. M. Ugalde*, Gernot. Frenking*. Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current. Chem. Select. 2017, 2, 863-870.
2016及以前
133. Lili Zhao, Fang Huang, Gang Lu, Zhi-Xiang Wang*, Paul von Ragué Schleyer*. Why the Mechanisms of Digermyne and Distannyne Reactions with H2 Differ so Greatly? J. Am. Chem. Soc. 2012, 134, 8856-8868.
134. Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking*, Tiow-Gan Ong*. Carbodicarbenes: Unexpected π-Accepting Ability during Reactivity with Small Molecules. J. Am. Chem. Soc. 2017, 139, 12830-12836.
135. Xianghua Yang, Lili Zhao, Thomas Fox, Zhi-Xiang Wang, Heinz Berke*. Transfer Hydrogenation of Imines with Ammonia–Borane: A Concerted Double-Hydrogen-Transfer Reaction. Angew. Chem. Int. Ed. 2010, 49, 2058-2062.
136. Zhi-Xiang Wang*. Lili Zhao, Gang Lu, Haixia Li, Fang Huang. Computational Design of Metal-Free Molecules for Activation of Small Molecules, Hydrogenation, and Hydroamination (book series). Top. Curr. Chem. 2013, 332, 231-66.（2012）
137. Lili Zhao, Markus Hermann, Cameron Jones*, Gernot Frenking*. Reaction Mechanism of the Hydrogermylation/ Hydrostannylation of Unactivated Alkenes with Two-Coordinate E(II) Hydrides (E=Ge, Sn). A Theoretical Study. Chem. -Eur. J. 2016, 22, 11728-11735.
138. Lili Zhao*, Cameron Jones*, Gernot Frenking*. Reaction Mechanism of the Symmetry-Forbidden [2+2] Addition of Ethylene and Acetylene to Amido-Substituted Digermynes and Distannyes Ph2N-EE-NPh2, (E=Ge, Sn). A Theoretical Study. Chem.-Eur. J. 2015, 21, 12405-12413.
139. Lili Zhao, Xiang Yu Chen, Song Ye, Zhi-Xiang Wang*. Computational Mechanistic Study of PMe3 and N-Heterocyclic Carbene Catalyzed Intramolecular Morita-Baylis-Hillman-Like Cycloalkylations: The Origins of the Different Reactivity. J. Org. Chem. 2011, 76, 2733-2743.
140. Lili Zhao, Gang Lu, Fang Huang, Zhi-Xiang Wang*. A Computational Experiment to Study Hydrogenations of Various Unsaturated Compounds Catalyzed by a Rationally Designed Metal-free Catalyst. Dalton Trans. 2012, 41, 4674-4684.
141. Lili Zhao, Haixia Li, Gang Lu, Fang Huang, Chenggen Zhang, Zhi-Xiang Wang*. Metal-free catalysts for hydrogenation of both small and large imines: a computational experiment. Dalton Trans. 2011, 40, 1929-1937.
142. Lili Zhao, Haixia Li, Gang Lu, Zhi-Xiang Wang*. Computational design of metal-free catalysts for catalytic hydrogenation of imines. Dalton Trans. (cover paper). 2010, 39, 4038-4047.
143. Lili Zhao, Mingwei Wen, Zhi-Xiang Wang*. Reaction Mechanism of Phosphine-Catalyzed [4+2] Annulations between α-Alkylallenoates and Activated Alkenes: A Computational Study. Eur. J. org. Chem. 2012, 19, 3587-3597.
144. Gang Lu, Lili Zhao, Haixia Li, Fang Huang, Zhi-Xiang Wang*. Reversible Heterolytic Methane Activation of Metal-Free Closed-Shell Molecules: A Computational Proof-of-Principle Study. Eur. J. Inorg. Chem. 2010, 15, 2254-2260.
145. Lili Zhao, Cheng-chau Chiu, Alexander Genest, Notker Roesch*. DFT cluster model study of Mo-V-O-type mixed-metal oxides. Comput. Theor. Chem. 2014, 1045, 57-65.
146. Haixia Li, Lili Zhao, Gang Lu, Fang Huang, Zhi-Xiang Wang*. Catalytic metal-free ketone hydrogenation: a computational experiment. Dalton Trans. 2010, 39, 5519-5526.
147. Gang Lu, Haixia Li, Lili Zhao, Fang Huang, P.v R Schleyer, Zhi-Xiang Wang*. Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates. Chem. -Eur. J. 2011, 17, 2038-2043.
148. Gang Lu, Haixia Li, Lili Zhao, Fang Huang, Zhi-Xiang Wang*. Computationally Designed Metal-Free Hydrogen Activation Site: Reaching the Reactivity of Metal-Ligand Bifunctional Hydrogenation Catalysts. Inorg. Chem. 2009, 49, 295-301.
149. Cheng-chau Chiu, T. Vogt, Lili Zhao, Alexander Genest, Notker Roesch*. Structure and Electronic Properties of MoVO Type Mixed-Metal Oxides – A Combined View by Experiment and Theory. Dalton Trans, 2015, 44, 13778-13795.
150. Bo Xu*, Jiping Liu*, Lili Zhao, Lili Yan. Theoretical study on the structure and stability of aluminum hydride (Al (n) H-3n ) clusters. J. Mater. Sci. 2013, 48, 2647-2658.
151. Haixia Li, Lili Zhao, Gang Lu, Yirong Mo, Zhi-Xiang Wang*. Insight into the relative reactivity of ‘‘Frustrated Lewis pairs’’ and stable carbenes in activating. Phys. Chem. Chem. Phys. 2010, 12, 5268-5275.
152. Zhi-Xiang Wang*, Gang Lu, Haixia Li, Lili Zhao. Encumbering the intramolecular pi donation by using a bridge: A strategy for designing metal-free compounds to hydrogen activation. Chin. Sci. Bull. 2010, 55, 239-245.
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