主持和已完成的科研项目：

  1.国家自然科学基金面上项目 2018.1 - 2021. 12

  2.国家自然科学基金优秀青年基金项目 2015.1 - 2017.12

  3.国家自然科学基金面上项目 2014.1 - 2017.12

  4.国家自然科学基金青年项目 2012.1 - 2014. 12

  5.湖南省科技厅***科学基金项目 2012 - 2014

  6.湖南省教育厅重点项目 2013 - 2015

  7.中国石油天然气勘探开发研究院横向课题项目 2015-2017

  8.湘潭大学学术带头人科研启动项目

  9. “先进光电与超分子功能材料”教育部创新团队 （负责人） 2018 - 2020

近年来的代表研究论文：

1）  Ma, Zhongyun and Pei, Yong* Thiolate-Protected Gold Nanoclusters: Structural Prediction and the Understandings of Electronic Stability from First Principles Simulations  WIREs Computational Molecular Science 2017, accepted. ( Invited Review )

2）  Wang, Pu; Sun, Xiangxiang; Liu, Xia; Xiong, Lin; Ma, Zhongyun; Pei, Yong*Theoretical Predictions of a New ~14 kDa Core-Mass Thiolate-Protected Gold Nanoparticle: Au68(SR)36 J. Phys. Chem. Lett. 2017, 8, 1248−1252.

3）  Xiong, Lin; Peng, Baoliang; Ma, Zhongyun; Wang, Pu; Pei, Yong* A Ten-Electron (10e) Thiolate-Protected Au29(SR)19 Cluster: Structure Prediction and A ‘Gold-Atom Insertion, Thiolate-Group Elimination’   Mechanism  Nanoscale, 2017, 9 , 2895-2902.

4）  Ma, Zhongyun; Wang, Pu; Pei, Yong*Geometric Structure, Electronic Structure and Optical Absorption Properties of One-Dimensional Thiolate-Protected Gold Clusters Containing a Quasi-Face-Centered-Cubic (quasi-fcc) Au-core: A Density-Functional Theoretical Study Nanoscale 2016, 8, 17044-17054.

5）  Ma, Zhongyun; Wang, Pu; Zhou, Guang; Tang, Jiang; Li, Hengfeng; Pei, Yong*Correlating the structure and Optical Absorption Properties of Au76(SR)44 Cluster  J. Phys. Chem. C  2016, 120, 13739-13748.

6）  Jin, Shan; Wang, Shuxin;  Xiong, Ling; Zhou, Meng; Chen, Shuang; Du, Wenjun; Xia, Andong;  Pei, Yong*;Zhu, Manzhou* Two Electron Reduction: From Quantum Dots to Metal Nanoclusters  Chem. Mater. 2016, 28, 7905−7911.

7）  Chen, Shuang; Xiong, Lin; Wang, Shuxin;  Ma, Zhongyun; Jin, Shan; Sheng, Hongting; Pei , Yong *; Zhu, Manzhou * Total Structure Determination of Au21(S-Adm)15 and Geometrical/Electronic Structure Evolution of Thiolated Gold Nanoclusters J. Am. Chem. Soc.  2016, 138, 10754-10757.

8）  Zeng, Wenping，Tang, Jian，Wang, Pu， Pei, Yong* Density functional theory (DFT) studies of CO oxidation reaction on M13 and Au18M clusters (M = Au, Ag, Cu, Pt and Pd): the role of co-adsorbed CO molecule  RSC Adv. 2016, 6, 55867 – 55877.

9）  Liu, Chunyan; Pei, Yong*; Sun, Hui; Ma, Jing* The Nucleation and Growth Mechanism of Thiolate-Protected Au Nanoclusters  J. Am. Chem. Soc.  2015, 137, 15809-15816.

10） Zhong, Juan; Tang, Xianqiong; Tang, Jian; Pei, Yong* Density Functional Theory Studies on Structure, Ligand Exchange, and Optical Properties of Ligand-Protected Gold Nanoclusters: Thiolate versus Selenolate  J. Phys. Chem. C 2015, 119, 9205-9214.

10） Pei, Yong*; Tang, Jian; Tang, Xianqiong; Huang, Yunqing, Zeng, Xiao Cheng New Structure Model of Au22(SR)18: Bitetrahederon Golden Kernel Enclosed by [Au6(SR)6] Au(I) Complex  J. Phys. Chem. Lett.  2015, 6, 1390-1395. 

11）Zhou, Meng; Zhong, Juan; Wang, Shuxin; Guo, Qianjin, Zhu, Manzhou, Pei Yong*; Xia, Andong* Ultrafast Relaxation Dynamics of Luminescent Rod-Shaped, SilverDoped AgxAu25-x Clusters  J. Phys. Chem. C 2015, 119, 18790-18797.

12）Chen, Shuang; Wang, Shuxin; Zhong, Juan; Song, Yongbo; Zhang, Jun; Sheng, Hongting; Pei, Yong*, Zhu Manzhou* The Structure and Optical Properties of the [Au18(SR)14] Nanocluster  Angew Chem. Int. Ed.  2015, 54, 3145-3149.

14）Wang, Pu; Tang, Xianqiong; Tang, Jian; Pei, Yong* Density Functional Theory (DFT) Studies of CO Oxidation over Nanoporous Gold: Effects of Residual Ag and CO Self-Promoting Oxidation  J. Phys. Chem. C 2015, 119, 10345-10354.

15）Lin, Sisi; Pei, Yong* Mechanistic Insight into the Styrene-Selective Oxidation on Subnanometer Gold Clusters (Au16-Au20, Au27, Au28, Au30 and Au32-Au35): A Density Functional Theory Study  J. Phys. Chem. C2014, 118, 20346-20356.

16） Mao, Keke，Li, Lei，Zhang, Wenhua*, Pei, Yong, Zeng, Xiao Cheng; Wu, Xiaojun*; Yang, Jinlong  A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation  Scientific Report 2014, 4, 5441.

17）Liu, Chunyan; Tan, Yingzi; Lin, Ssis; Li, Hui; Wu, Xiaojun; Li, Lei; Pei, Yong*; Zeng, Xiao Cheng* CO Self-Promoting Oxidation on Nanosized Gold Clusters: Triangular Au3 Active Site and CO Induced O–O Scission   J. Am. Chem. Soc. 2013, 135, 2583-2595. ( 该工作被美国化学会 Chemical & Engineering News 作为研究亮点报道)

18）Li, Lei; Gao, Yi; Li, Hui; Zhao, Yu; Pei, Yong*; Chen. Zhongfang; Zeng, Xiao Cheng* CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects  J. Am. Chem. Soc. 2013, 135, 19336-19346.

19） Pei, Yong*; Lin, Sisi; Su, Jingcang; Liu, Chunyan Structure Prediction of Au44(SR)28: A Chiral Superatom Cluster  J. Am. Chem. Soc. 2013, 135, 19060-19063.

20）Liu, Chunyan; Lin, Sisi; Pei, Yong*; Zeng, Xiao Cheng Semiring Chemistry of Au25(SR)18: Fragmentation Pathway and Catalytic Active site  J. Am. Chem. Soc. 2013, 135, 18067-18079.

21） Pei, Yong*; Pal, Rhitankar; Liu, Chunyan; Gao, Yi; Shao, Nan; Zeng, Xiao Cheng* Interlocked Catenane-Like Structure Predicted in Au24(SR)20: Implication to Structural Evolution of Thiolated Gold Clusters from Homoleptic Gold(I) Thiolates to Core-Stacked Nanoparticles  J. Am. Chem. Soc. 2012, 134, 3015-3024. （ 已被引用 84 次）

22） Pei, Yong*; Zeng, Xiao Cheng* Investigating Structural Evolution of Thiolate Protected Gold Clusters from the First-Principles  Nanoscale 2012, 4, 4054-4074. ( Invited Review, 项目申请人受邀担任此期的客座编辑， Guest Editor) （ 已被引用 124 次）

23）Wang, Liming; Pal, Rhitankar; Pei, Yong; Wang, Lai-Sheng. *; Zeng, Xiao Cheng* Unraveling the Mechanisms of O2 Activation by Size-Selected Gold Clusters: Transition from Superoxo to Peroxo Chemisorption  J. Am. Chem. Soc. 2012, 134, 9438-9441. ( 该工作被美国化学会 Chemical & Engineering News 作为研究亮点报道)

           1978年出生，湘潭大学化学学院副院长、“先进光电与超分子功能材料”教育部创新团队负责人、湖南科技大学“理论有机化学与功能分子”教育部重点实验室兼职教授、湘潭大学学术委员会委员。

           主要研究方向为低维材料如半导体表面自组装单层分子膜、配体保护贵金属原子簇及纳米线、类石墨烯二维纳米材料等的结构、电子结构、自组装行为、光学、磁性和催化性质的理论计算研究，与实验课题组开展了广泛的合作。发表SCI收录研究论文90余篇，在影响因子大于10的化学和材料top期刊如J.Am.Chem.Soc.(影响因子 13.038，18篇),ACSNano，NanoLett.、Angew Chem. Int. Ed上发表研究论文32篇。论文他引用次数2000余次。多篇研究论文被美国化学会Chemical&EngineeringNews, NatureNanotechnology和美国国家科学基金会旗下science360.gov网站作为研究亮点报道。任JACS, JPC, PCCP等期刊的通讯评审人，2012年10月获邀担任英国皇家化学会Nanoscale期刊客座编辑。

           课题组现有博士后1人，在读博士研究生4人、硕士研究生11人。毕业研究生中多人获得研究生国家奖学金、湘潭大学校长奖特等奖、湖南省优秀毕业研究生等荣誉称号。本课题组长期欢迎有志于从事计算化学研究生，提供优异的学习环境和场地。