赵莉莉，南京工业大学教授。主要从事计算化学方向的研究工作，在非金属氢化催化剂的从头设计、化学反应机理、碳族重元素炔类化合物的结构及反应活性、混合金属氧化物材料的结构和性质、设计新型分子结构等方面取得了一系列突出的研究成果，形成了有特色的科研方向和内容。迄今为止公开发表国际SCI论文60多篇。其中以第一作者或通讯作者在Science, Nature Review Chemistry, Nature Commun. J. Am. Chem. Soc., Angew. Chem., Int. Ed.，ACS Catalysis，Coord. Chem. Rev. WIRE: Comput. Mol. Science ,Chem Commun, Chem. -Eur. J, J. Org. Chem.,等国际知名综合性期刊上发表论文40多篇，参与书籍编写1篇（book series: Top. Curr. Chem.）。
个人简历
2016年至今 南京工业大学，先进化学制造研究院，教授
2014-2016年 德国马尔堡菲利普大学， 化学系， 计算化学， 洪堡学者 (洪堡博士后)
2012-2014年 新加坡科技研究局(A*STAR)，高性能计算研究院(IHPC)，计算化学，科学家
2007-2012年 中国科学院研究生院，化学与化学工程学院，物理化学/计算化学，理学博士
2003-2007年 河南大学，化学化工学院，化学，理学学士
研究方向
1.理论计算从头设计催化剂: 用于小分子活化和非金属催化氢化反应。
2.研究与能源、环境友好相关的化学反应机理：包括有机催化,含过渡金属或不含过渡金属催化，生物质催化转化，生物酶催化转化，以及不含催化剂的化学反应等。
3.发展先自然轨道能量分解分析（EDA-NOCV）方法，探索新的化学成键规律。
4.模拟具有催化性能的混合金属氧化物（MMO）材料，设计新型材料分子。
论文
2019— 66. 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.2019, DOI：10.1002/jcc.26099. 65. 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. 64. 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. 63. 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. 62. 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. 61. 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. 60. Lili Zhao, Sudip Pan, Nicole Holzmann, Peter Schwerdtfegerc*, Gernot Frenking*. Chemical Bonding and Bonding Models of Main-Group Compounds. Chem. Rev. 2019, 119, 8781-8845. 59. 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. 58. 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. 57. 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. 56. 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. 55. 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* and Herbert W. Roesky*, Cyclic Alkyl(amino) Carbene Stabilized Biradical of Dimethylsilicon and Dimethylsiliconchloride Radical: Both Prepared from the Industrially Used Bulk Me2SiCl2 Chem. Commun. 2019, 55, 4534-4537. 54. 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. 53. 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. 52. 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. 51. 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. 50. 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). Nat. Comm. 2019, 10, 3375-3382. 49. 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. 48. 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.
2018-2019 47. 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 Catal. 2018, 8, 11368-11376. 46. Wei Su, Sudip Pan, Xiong Sun, Shuao Wang, Lili Zhao*, Gernot Frenking*, Congqing Zhu*, Double dative bond between divalent carbon(0) and uranium. Nat. Comm. 2018, 9, 4997. 45. Xuan. Wu#, Lili Zhao#(共同一作), 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. 44. 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. 43. Lili Zhao, Moritz von Hopffgarten, Diego M. Andrada, Gernot Frenking*. Energy decomposition analysis. WIRE: Comput. Mol. Science. 2018, 8, e1345. 42. Xuan. Wu#, Lili Zhao#(共同一作), 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. 41. 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. 40. 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. 39. 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. 38. 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). Phys. Chem. Chem. Phys. 2018, 20, 18491-18502. 37. 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. 36. 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.
2017–2018 35. Lili Zhao, Markus Hermann, Nicole Holzmann, Gernot Frenking*. Dative Bonding in Main Group Compounds. Coord. Chem. Rev. 2017, 344, 163-204. 34. 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. 33. 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. 32. 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, 7070-7080. 31. 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. 30. 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. 29. 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. 28. 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. 27. 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. 26. 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. 25. 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. 24. 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*, Zeng, Xiaoqing*. Parent Thioketene S-Oxide H2CCSO: Gas-Phase Generation, Structure, and Bonding Analysis. Chem -Eur J. 2017, 23, 16566-16573. 23. 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. 22. 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. 21. 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. 20. 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.
2016及以前 19. 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. 18. 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. 17. 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. 16. 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. 15. 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. 14. Lili Zhao, Wen Mingwei, 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. 13. 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. 12. 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. 11. 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. 10. 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. 9. 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. 8. 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. 7. 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. 6. 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. 5. Fang Huang, Gang Lu, Lili Zhao, Haixia Li, Zhi-Xiang Wang*. The Catalytic Role of N-Heterocyclic Carbene in a Metal-Free Conversion of Carbon Dioxide into Methanol: A Computational Mechanism Study. J. Am. Chem. Soc. 2010, 132, 12388-12396. 4. 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. 3. 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. 2010, 49, 295-301. 2. 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. 2009, 55, 239-245. 1. 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.
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发表于 2020-2-9 18:14:01
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