黎书华

基本简介

黎书华，1969年7月生，湖南人。1990年、1993年在中南工业大学化学系分别获得学士学位和硕士学位。1996年在南京大学化学化工学院获理学博士学位。随后，在南京大学物理系(1996-1998)、美国Texas A&M大学化学系(1998-2000)从事博士后研究。2000年-2002年任南京大学化学化工学院副教授。2002年起任南京大学化学化工学院教授、博士生导师。现任化学化工学院执行院长。 2008年获得亚太地区理论与计算化学家协会波普尔奖章（Pople Medal）。先后当选为中国化学会理事（2011）、国际理论化学物理协会理事（2013）、世界理论与计算化学家协会理事（2014）和亚太地区理论与计算化学家协会理事（2016）。2017年当选为国际量子分子科学院院士。现担任《Molecular Physics》，《化学进展》编委。

研究领域:线性标度的量子化学计算方法多参考态电子相关方法无机及有机金属反应的理论研究

出版著作

(1) Jiang, Y.*, Li, S. “Valence bond calculations and their applications to medium-sized conjugated hydrocarbons“ in “Valence Bond Theory” Edited by D. L. Cooper and D. J. Klein, ELSEVIER SCIENCE, 2002.

(2) Li, S., Ma, J., Liu, C., Jiang, Y.* “Understanding the properties of conjugated hydrocarbons from semiempirical valence bond calculations“ in “Advances in Quantum Chemistry”, Edited by D. J. Klein, Academic Press, in press, 2005.

发表论文

1. Fang Wang, Dongbo Zhao, Hao Dong , Ling Jiang ,Yunfei Liu* and Shuhua Li*,“Terahertz spectra of DNA nucleobase crystals: A joint experimental and computational study“,Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2017.

2. Fandian Meng,Yunzhi Li,Wenjie Zhang,Shuhua Li*,Yiwu Quan* and Yixiang Cheng*,“Circularly polarized luminescence based chirality transfer of the chiral BINOL moiety via rigid π-conjugation chain backbone structures “,Polym. Chem.,2017.

3. Manyi Yang, Jingxiang Zou, Guoqiang Wang, and Shuhua Li*,“Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method “,J. Phys. Chem. A ,2017.

4. Tao Fang,Yunzhi Li and Shuhua Li*,“Generalized energy-based fragmentation approach for modeling condensed phase systems“,Wiley Interdisciplinary Reviews: Computational Molecular Science,2017.

5. Jiyang Zhao and Shuhua Li*,“Charge-Transfer-induced para-selective sp2 C-H Bond Activation of Arenes by Use of a Hypervalent Iodine Compound: A Theoretical Study “,J. Org. Chem.,2017.

6. Guoqiang Wang, Jia Cao, Liuzhou Gao, Wenxin Chen, Wenhao Huang, Xu Cheng* and Shuhua Li* , “Metal-Free Synthesis of C-4 Substituted Pyridine Derivatives Using Pyridine-boryl Radicals via a Radical Addition/Coupling Mechanism: A Combined Computational and Experimental Study “,J. Am. Chem. Soc.,2017.

7. Wei Li, Yunzhi Li, Ruochen Lin and Shuhua Li*,“Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems “,J. Phys. Chem. A, Article ASAP,2016.

8. Pan Xu,Guoqiang Wang,Zhongkai Wu,Shuhua Li* and Chengjian Zhu*,“Rh(III)-catalyzed double C–H activation of aldehyde hydrazones: a route for functionalized 1H-indazole synthesis “,Chem. Sci,2016, Advance Article.

9. Fei Li,Yunzhi Li,Guo Wei,Yuxiang Wang,Shuhua Li* and Yixiang Cheng* ,“Circularly Polarized Luminescence of Chiral Perylene Diimide Based Enantiomers Triggered by Supramolecular Self-Assembly “,Chem.Eur.J,2016,22,12910.

10. Dandan Yuan, Xiaoling Shen, Wei Li and Shuhua Li* , “Are fragment-based quantum chemistry methods applicable to medium-sized water clusters? “,Phys. Chem. Chem. Phys.,2016,18, 16491.

11. Yuxiang Wang, Yunzhi Li, Shuai Liu, Fei Li, Chengjian Zhu, Shuhua Li* and Yixiang Cheng*, “Regulating Circularly Polarized Luminescence Signals of Chiral Binaphthyl-Based Conjugated Polymers by Tuning Dihedral Angles of Binaphthyl Moieties “,Macromolecules,2016,49 (15),5444.

12. Shengyang Ni,Jia Cao,Haibo Mei,Jianlin Han,Shuhua Li* and Yi Pan* , “Sunlight-promoted cyclization versus decarboxylation in the reaction of alkynoates with N-iodosuccinimide: easy access to 3-iodocoumarins “,Green Chem.,2016,18,3935.

13. Mingxing Zhang, Bin Li, Yunzhi Li, Qian Wang, Wenwei Zhang, Banglin Chen, Shuhua Li*, Yi Pan, Xiaozeng You and Junfeng Bai*, “Finely tuning MOFs towards high performance in C2H2 storage: synthesis and properties of a new MOF-505 analogue with an inserted amide functional group “,Chem. Commun.,2016, 52, 7241.

14. Tao Fang, Junteng Jia and Shuhua Li,* “Vibrational Spectra of Molecular Crystals with the Generalized Energy-Based Fragmentation Approach “,J.Phys.Chem.A,2016,120,2700.

15. Guoqiang Wang,Honglin Zhang,Jiyang Zhao,Wei Li,Jia Cao,Chengjian Zhu* and Shuhua Li*, “Homolytic Cleavage of a B?B Bond by the Cooperative Catalysis of Two Lewis Bases: Computational Design and Experimental Verification “,Angew. Chem.,2016,55,5985.

16. Pan Xu, Guoqiang Wang, Yuchen Zhu, Weipeng Li, Yixiang Cheng, Shuhua Li* and Chengjian Zhu*,“Visible-Light Photoredox-Catalyzed C￠H Difluoroalkylation of Hydrazones through an Aminyl Radical/Polar Mechanism “,Angew. Chem.,2016,55,2939.

17. Shen, J., Li, S. “Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states” J. Chem. Phys. 2009, 131, 174101.

18. Li, J., Li, S. “Energetics and mechanism of dinitrogen cleavage at a mononuclear surface Tantalum center: A new way of dinitrogen reduction”, Angew. Chem. Int. Ed. 2008, 47, 8040.

19. Li, S., Shen, J., Li, W., Jiang Y. “An efficient implementation of the ‘cluster-in-molecule’ approach for local electron correlation calculations“, J. Chem. Phys. 2006, 125, 074109.

20. Li, S., Li, W. and Fang, T. “An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules“ J. Am. Chem. Soc. 127, 7215 (2005).

21. Chen, H., Li, S.* “The Mechanism of Ruthenium-Catalyzed Alder-ene Type Reaction: A Theoretical Study” Organometallics，2005，24, 872.

22. Li, W., Li, S.* “Divide-and-conquer local correlation approach to the correlation energy of large molecules” J. Chem. Phys. 2004, 121, 6649-6657.

23. Wang X., Li, S.*, Jiang, Y. “Mechanism of H2O2 Dismutation Catalyzed by a New Catalase Mimic (a Non-Heme Dibenzotetraaza[14]annulene-Fe(III) Complex): A Density Functional Theory Investigation” Inorg. Chem. 2004, 43, 6479.

24. Zhang, G., Li, S.*, Jiang, Y. “Density Functional Study on the Mechanisms of the Reactions of Gas-Phase OsOn+ (n=1-4) with Methane” Organometallics，2004，23，3656.

25. Li, S. “Block-correlated coupled cluster theory: The general formulation and its application to the antiferromagnetic Heisenberg model” J. Chem. Phys. 2004, 120, 5017.

26. Ma, J., Li, S., Liu, C., Jiang Y., “The valence Bond Calculations on Conjugated Hydrocarbons of Medium to Infinite Sizes” Journal of the Chinese Chemical Society, 2003, 50, 717.

27. Li, S., Li, W., Ma, J., “A quick estimate of the correlation energy for alkanes“ Chinese J. Chem. 2003, 21, 1422-1429.

28. Zhang, G., Li, S.*, Jiang, Y. “Dehydrogenation of Methane by Gas-Phase Os+: A Density Functional Study“ Organometallics, 2003, 22, 3820.

29. Zhang, G., Li, S.*, Jiang, Y. “The effects of substitution on the singlet-triplet energy splittings and ground-state multiplicities of m-phenylene-based diradicals: A density functional theory study“ J. Phys. Chem. A, 2003, 107, 5573-5582.

30. Chen H., Li, S.*, and Jiang, Y. “A Density Functional Theory Study on the Intramolecular Proton Transfer in the Enzyme Carbonic Anhydrase“ J. Phys. Chem. A, 2003, 107, 4652-4660.

31. Zhang, G., Li, S.*, Jiang, Y. “substitution effect of the spin coupling constant through m-phenylene in m-xylyene and its derivatives “ Tetrahedron. 2003, 59,3499-3504.

32. Li, S.*, Ma, J., Jiang, Y. “pair-correlated coupled cluster theory: an alternative multireference CC method“ J. Chem. Phys. 2003, 118, 5736.

33. Li, S., Ma, J., Jiang, Y.* “Heisenberg model and its applications to conjugated systems“ J. Theor. Comput. Chem. 1, 351-371, 2002.

34. Li, S., Ma, J., Jiang, Y. “Kekulé-based Valence Bond Model. I. The Ground-state Properties of Conjugated π-Systems“ Chinese J. Chem. 20, 1168-1180, 2002.

35. Li, S.*, Ma J. and Jiang Y. “Linear Scaling Local Correlation Approach for Solving the Coupled Cluster Equations of Large Systems“ J.Comput.Chem. 23, 237 (2002)

36. Ma, J., Li, S., Jiang, Y. “A time-dependent DFT study on bandgaps and effective conjugated lengths of Polyacetylene, et al.“ Macromolecules 35,1109 (2002)

37. Yang, M., Li, S., Ma, J., Jiang, Y. “An MP2 study of linear polarizabilities and second-order hyperpolarizabilities for centrosymmetric squaraines“ Chem. Phys. Lett. 354, 316 (2002).

38. Ma, J., Li, S., Jiang, Y. “Kekulé-based Valence Bond Model. II. Diels-Alder Reactivity of Polycyclic Aromatic Hydrocarbons“ Chinese J. Chem. 20, 1180-1192, 2002.

39. DeLacey AL, Stadler C, Fernandez VN, Hatchikian EC, Fan HJ, Li, S., Hall MB “IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase“ J. Bio. Inorg. Chem. 7 (3), 318-326 (2002).

40. Li, S., Hall MB* “Predictions of the unready states of [NiFe] Desulfovibrio Gigas hydrogenase from density functional theory“ Inorg. Chem. 2001, 40, 24.

41. Li, S., Hall MB* “Catalytic transfer dehydrogenation of alkanes by an iridium(III) princer complex“ Organometallics 2001, 20, 2153-2160.

42. Li, S.*, Ma J. and Jiang Y. “Pair-Correlated configuration Interaction Method and Its Approximate Version for Solving the Electron Correlation Problem in Molecules.“ Int.J.Quantum.Chem. 78,153 (2000)

43. Li, S., Hall MB* “Intramolecular hydrogen exchange in the octahedral iridium (III) dihydrogen dihydride complexes“ J. Am. Chem. Soc. 2000, 122, 2903.

44. Li, S., Hall, M.B.* “Transition metal polyhydride complexes. 11. Mechanistic studies of the cis to trans isomerization of the iridium (III) dihydride” Organometallics. 1999, 18, 5682

45. Li, S.; Ma, J. and Jiang, Y.* “Strength of spin coupling in high-spin organic molecules” J. Phys. Chem. A 1997, 101, 5567.

46. Li, S.; Ma, J. and Jiang, Y.* “Electron correlation and magnetism: A simple molecular orbital approach for predicting ground-state spins of conjugated hydrocarbons” J. Phys. Chem. A 1997, 101, 5587.

47. Ma, J.; Li, S. and Jiang, Y. “Can the low-lying electronic states be described by the semiempirical valence bond approach?” J. Phys. Chem. A 1997, 101, 4770-4775.

48. Li, S.; Ma, J. and Jiang, Y. “Is ferromagnetic spin coupling constant within a homologous di- and triradicals?” J. Phys. Chem. 1996, 100, 4775.

49. Ma, J.; Li, S. and Jiang, Y.* “An effective valence bond study on conjugated molecules containing four-membered rings.” J. Phys. Chem. 1996, 100, 15068-15072.

50. Li, S. and Jiang, Y.* “Bond lengths, reactivities and aromaticities of benzenoid hydrocarbons based on the valence bond calculations” J. Am. Chem. Soc. 1995, 117, 8401.

51. Li, S. and Jiang, Y.* “The hubbard transition in molecular systems” Chem. Phys. Lett.. 1995, 241, 57-61.

52. Li, S.; Ma, J.; and Jiang, Y.* “Topological dependence of ferromagnetic coupling strength in some conjugated radicals” Chem. Phys. Lett.. 1995, 246, 221-227.

国际会议上的邀请和口头报告

(一) 邀请报告

1. The 4th Japan-China symposium on theoretical chemistry, Kyoto, Japan, Sept. 21-26, 1996.

2. The 6th Japan-China symposium on theoretical chemistry, Kyoto, Japan, April 19-22, 2002.

3. The 1st Asian Pacific Conference on Theoretical & Computational Chemistry (APACTC), May 12-15, 2004, Okazaki, Japan.

4. The 3rd Chinese Theoretical & Computational Chemistry Conference (CTCCC), Jan 3-7, 2005, Hongkong, China.

(二) 口头报告

1. The 6th World Congress of Theoretically Oriented Chemists, August 4-9, Lugano, Switzerland, 2002

2. The 10th Asian Chemical Congress, Oct 20-25, Vietnam, 2003 Journal Papers Miao, J.;

3. Hua, S.; Li, S* “Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes “ Chem. Phys. Lett. 2012, 541, 7. DOI: 10.1016/j.cplett.2012.05.067

4. Guo, Y.; Li, W.; Li, S* “An improved localized molecular-orbital assembler approach for Hartree-Fock calculations of general large molecules “ Chem. Phys. Lett. 2012, 539, 186. DOI: 10.1016/j.cplett.2012.05.004

5. Kou, Z., Shen, J., Xu, E., Li, S.* “Hybrid coupled cluster methods: combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples“ J. Chem. Phys. 2012, 136, 194105.

6. Kou, Z., Shen, J., Xu, E., Li, S.* “The coupled cluster approach with a hybrid treatment of connected triple excitations: spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces“ Chem. Phys. 2012, 401, 113.

7. Li, W., Guo, Y., Li, S.* “A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems“ Phys. Chem. Chem. Phys. 2012, 14, 7854.

8. Zheng, B; Yang, Z.; Bai, J.*; Li, Y; and Li, S.* “High and selective CO2 capture by two mesoporous acylamide-functionalized rht-type metal-organic frameworks“ Chem. Commun. (back cover) 2012, 48, 7025-7027.

9. Duan, J., Yang, Z., Bai, J.*, Zheng, B., Li, Y., Li, S.* “Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies“ Chem. Commun. (back cover) 2012, 48, 3058-3060.

10. Shen, J., Kou, Z., Xu, E., Li, S.* “The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals“ J. Chem. Phys. 2012, 136, 044101. More: 2011 2010 2009 2008 2007 2006 2005 2004 2003 Reviews

11. Shuhua Li*, Wei Li Fragment Energy Approach to Hartree-Fock Calculations of Macromolecules Ann. Rep. Prog. Chem., Sect. C: Phys. Chem. 104, 256 (2008)

12. Book Chapters Zeng, G., Guo, Y., Li, S.* New insights into the molecular mechanism of H2 activation, in Computational organometallic chemistry edited by O. Wiest and Y. Wu (Springer-Verlag Berlin Heidelberg 2012), pp 47-60.

13. Li, W., Hua, W., Fang, T., Li, S.* The energy-based fragmentation approach for computing total energies, structures, and molecular properties of large systems at the ab initio levels, In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, edited by Jeffrey R. Reimers (John Wiley & Sons, Inc., 2011), pp. 182-210.

14. Fang, T., Shen, J., Li, S.* Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: The general formalism and applications, In Recent Progress in Coupled Cluster Methods: Theory and Applications, edited by P. Carsky, J. Paldus, and J. Pittner (Springer Science+Business Media B.V., 2010), pp 145-174.

15. Shen, J., Fang, T., Li, S.* Performance of block correlated coupled cluster method with the CASSCF reference function for carbon-carbon bond breaking in hydrocarbons, In Advances in the Theory of Atomic and Molecular Systems, Ed. by P. Piecuch et al. (Springer Science+Business Media B.V. 2009), pp. 241-255.

16. Li, W., Dong, H., Li, S.* Relative energies of proteins and water clusters predicted with the generalized energy-based fragmentation approach, In Frontiers in quantum systems in chemistry and physics, edited by S. Wilson et al. (Springer, Berlin, 2008), pp. 289-299.

17. Li, S. and Shuai, Z. 耦合簇方法的研究进展理论化学原理与应用 (帅志刚、邵久书等遍著), 科学出版社, 北京, 2008年.

18. Jiang, Y., Li, S. Valence Bond Calculations and Their Applications to Medium-sized Hydrocarbons In Valence Bond Theory, Ed. By D. L. (Cooper Elsevier, 2002) Software Packages S.

19. Li, W. Li, T. Fang, J. Ma, W. Hua, S. Hua, and Y. Jiang, Low Scaling Quantum Chemistry (LSQC) Program, Version 2.1, Nanjing University, Nanjing, 2011.

讲授课程

量子化学 (化院研究生)

高等物理化学 (匡亚明学院)

科研项目

(一) 主持

1. 中国博士后研究基金(1996-1997), 多体研究和振动激发态（4655）, 0．5万。

2. 国家自然科学基金青年基金(1997-1999), 共轭分子的多体理论及应用（29603003）, 8．0万。

3. 国家自然科学基金面上项目(2001-2003), 共轭分子多体理论方法及光电磁性研究（20073020）, 18．0万。

4. 教育部留学回国人员基金(2002-2003), 从头算偶合簇方法, 4．0万。

5. 国家自然科学基金面上项目(2004-2006), 多参考态电子相关新方法及应用（20373022）, 24．0万。

6. 国家科技部973子课题（2005-2009），线性标度的从头算和DFT新方法及其在分子设计中的应用（2004CB719901），总经费为225万元（参加者: 江元生,马晶,张增辉,梁万珍(中科大)）。

(二) 参加