研究方向：
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。
中文标签：
多参考;单键解离;中国;配位场理论;块相关耦合簇方法;分子轨道图形理论;量子化学;价键理论;势能面;理论化学
英文标签：
Electronic Structure Calculations;Molecular Simulations;Density Functional Calculations;Linear Scaling;Cluster-in-molecule;Coupled Cluster Calculations;Pbc-gebf;Density Functional Theory;Coupled Cluster;Local Correlation
相关文献：
1.作者：Li, Shuhua*; Li, Wei; Fang, Tao；题目：An Efficient Fragment-Based Approach for predicting the Ground-State Energies and Structures of Large Molecules；期刊名称：J. Am. Chem. Soc.；卷(期)(年)：127(19)(2005)；起止页码：7215-7226；
2.2.作者：Li, Wei; Li, Shuhua*;Jiang, Yuansheng；题目：Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules；期刊名称：J. Phys. Chem.A；卷(期)(年)：111(11)(2007)；起止页码：2193-2199；
3.作者：Li, Shuhua*; Li, Wei; Ma, Jing；题目：Generalized Energy-Based Fragmentation Approach and its applications to macromolecules and molecular aggregates；期刊名称：Acc. Chem. Res.；卷(期)(年)：47(9)(2014)；起止页码：2712-2720；
4.作者：Li, Shuhua*; Ma, Jing; Jiang Yuansheng；题目：Linear Scaling Local Correlation Approach for Solving the Coupled Cluster Equations of Large Systems；期刊名称：J. Comput. Chem.；卷(期)(年)：23(2)(2002)；起止页码：237-244；
5.作者：Li, Jun; Li, Shuhua*；题目：Energetics and Mechanism of Dinitrogen Cleavage at a Mononuclear Surface Tantalum Center: A New Way of Dinitrogen Reduction；期刊名称：Angew. Chem. Int. Ed.；卷(期)(年)：47(42)(2008)；起止页码：8040-8043；
6.作者：Guo, Yong; Li, Shuhua*；题目：Unusual Concerted Lewis Acid-Lewis Base Mechanism for Hydrogen Activation by a Phosphine-Borane Compound；期刊名称：Inorg. Chem.；卷(期)(年)：47(14)(2008)；起止页码：6212-6219；
7.作者：Wang, Guoqiang; Zhang, Honglin; Zhao, Jiyang; Li, Wei; Cao,Jia;Zhu, Chengjian*; Li, Shuhua*；题目：Homolytic cleavage of aB−B bond by the cooperative catalysis of two Lewis bases: computational design and experimental verification；期刊名称：Angew. Chem. Int. Ed.；卷(期)(年)：55(20)(2016)；起止页码：5985-5989；
8.作者：Guoqiang Wang; Jia Cao; Liuzhou Gao; Wenxin Chen; Wenhao Huang; Xu Cheng*; ShuhuaLi*；题目：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；期刊名称：J. Am. Chem. Soc.；卷(期)(年)：139(10)(2017)；起止页码：3904-3910；
9.作者：Guoqiang Wang, Liuzhou Gao, Hui Chen, Xueting Liu, Jia Cao, Shengda Chen, Xu Cheng, and Shuhua Li*；题目：Chemoselective Borane‐Catalyzed Hydroarylation of 1,3‐Dienes with Phenols；期刊名称：Angew. Chem. Int. Ed.；卷(期)(年)：58(6)(2019)；起止页码：1694-1699。
论文著作：
1. Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules.
Wei Li; Shuhua Li; Yuansheng Jiang
The Journal of Physical Chemistry A, 2007
2. A Time-Dependent DFT Study on Band Gaps and Effective Conjugation Lengths of Polyacetylene, Polyphenylene, Polypentafulvene, Polycyclopentadiene, Polypyrrole, Polyfuran, Polysilole, Polyphosphole, and Polythiophene
J Ma; SH Li; YS Jiang
Macromolecules, 2001
3. Raman Scattering Study of Zinc Blende and Wurtzite Zns
Y. C. Cheng; C. Q. Jin; F. Gao; X. L. Wu; W. Zhong; S. H. Li; Paul K. Chu
JOURNAL OF APPLIED PHYSICS, 2009
4. Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical Multitopic Ligand to Construct Coordination Assemblies: Experimental and Theoretical Studies.
Bo Zheng; Hao Dong; Junfeng Bai; Yizhi Li; Shuhua Li; Manfred Scheer
Journal of the American Chemical Society, 2008
5. A Large Protonated Water Cluster H+(H2o)(27) in A 3d Metal-Organic Framework
Meilin Wei; Cheng He; Weijie Hua; Chunying Duan; Shuhua Li; Qingjin Meng
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006
6. An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules
SH Li; W Li; T Fang
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005
7. Linear Scaling Local Correlation Approach for Solving the Coupled Cluster Equations of Large Systems.
SH Li; J Ma; YS Jiang
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002
8. High and Selective CO2 Capture by Two Mesoporous Acylamide-Functionalized Rht-Type Metal-Organic Frameworks.
Baishu Zheng; Zhen Yang; Junfeng Bai; Yizhi Li; Shuhua Li
Chemical Communications, 2012
9. Highly Selective Co2 Capture of an Agw-Type Metal-Organic Framework with Inserted Amides: Experimental and Theoretical Studies
Jingui Duan; Zhen Yang; Junfeng Bai; Baishu Zheng; Yizhi Li; Shuhua Li
CHEMICAL COMMUNICATIONS, 2012
10. Visible‐Light Photoredox‐Catalyzed C−H Difluoroalkylation of Hydrazones Through an Aminyl Radical/Polar Mechanism
Pan Xu; Guoqiang Wang; Yuchen Zhu; Weipeng Li; Yixiang Cheng; Shuhua Li; Chengjian Zhu
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2016
发明专利：
1. 一种芳烃化合物选择性硼化合成芳香硼酸酯的方法
南京大学
黎书华; 刘雪婷; 何林岢; 王国强
公开日期: 2025-06-06 申请日期: 2025-03-05 公开号: CN120098018A
2. 一种烯烃化合物的选择性硅基-芳基化方法
南京大学; 南京南欣医药技术研究院有限公司
黎书华; 高留州; 何林岢; 王国强; 马晶
公开日期: 2023-11-07 申请日期: 2023-03-21 公开号: CN117003787A
3. 一种金基团簇催化剂及其制备方法和应用
南京大学
祝艳; 李光俊; 丁维平; 黎书华
公开日期: 2023-08-15 申请日期: 2023-02-28 公开号: CN116586119A
4. 一种双塔变压精馏分离乙酸乙酯和乙醇的方法
QINGDAO UNIVERSITY OF SCIENCE & TECHNOLOGY
LI XIN; LI SHUHUA; QI JIANGUANG; MENG FANQING; ZHU ZHAOYOU
公开日期: 2021-08-03 申请日期: 2021-05-08 公开号: CN113200822A
5. 一种路易斯酸催化的苯酚类衍生物的活化方法及应用
LI S; WANG G; CHEN H; GAO L
公开日期: 2021-05-28 申请日期: 2018-11-29 公开号: CN109438190B
6. 一种双（频哪醇合）二硼烷的活化方法及其应用
UNIV NANJING
LI SHUHUA; WANG GUOQIANG
公开日期: 2016-04-20 申请日期: 2016-01-15 公开号: CN105503925A
科研项目：
国家自然科学基金重面上项目 《自动搜索化学反应路径方法的发展和应用》22073043（2021-2024）
国家自然科学基金重点项目 《块相关耦合簇方法和”分子中的簇“局域相关方法的发展》22433001（2025-2029）
黎书华
江苏省
研究领域：
新材料,石油炼制,石油化工,精细化工
研究方向：
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。
所在单位：
南京大学
