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材料与化学研究所

  • 姓名： Yangyang Zhang
  • 性别： 男
  • 职称： Associate Researcher
  • 职务： 
  • 学历： 
  • 电话： 
  • 传真： 
  • 电子邮件： yyzhang@gia.cas.cn
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    简　　历：

  • Associate Researcher Dr.Zhang was born in Nanchang, Jiangxi, China. He received his bachelor’s degree and majored in applied chemistry with the guidance of Prof.Jun Li at the School of Chemistry and Chemical Engineering of Chongqing University (CQU) in 2017. Later, he was awarded his PhD academic degree and majored in theoretical and computational chemistry with the guidance of Prof.Jun Li at the department of Chemistry of Tsinghua University (THU) in 2022. Subsequently, he worked as the postdoctor with the cooperation of Prof.Jun Li at the department of Chemistry of Southern University of Science and Technology (SUSTech). He joined the Fundamental Science Center of Rare Earths (SCRE), Ganjiang Innovation Academy (GIA), Chinese Academy of Sciences in 2024. In the past, he focused on chemical theories and algorithms, computer programming, searching the global-minimum (GM) structures of clusters, chemical bonding and electronic structures analyses. Recently, he has been interested in developing programs and software for the calculation and simulation of rare-earth (RE) and actinide (An) complexes, applying machine-learning (ML) approaches into rare-earth and actinide chemistry, searching the most stable structures and explain the stability of rare-earth and actinide compounds by the chemical bonding and electronic structures analyses, especially the extraction and separation of rare-earth, separation of lanthanides and actinides, and extraction of uranium from seawater. Wish to cooperate with related experimental and theoretical groups.

    社会任职：

    研究方向：

  • (1) Developing the theories, algorithms, programs and software for the calculation and simulation of rare-earth and actinide complexes: Developing and improving programs and software for rare-earth (RE), establishing rare earth related databases and websites, combining big-data analysis, high-throughput computing, and rare earth material genome projects to accelerate the screening of rare earth materials with special properties. Developing a global-minimum structure search software (TGMin-3) for rare-earth/actinide molecules, clusters, and crystal materials. Calculating and predicting the physical and chemical properties of rare-earth and actinide complexes by theoretical calculations.

    (2) Training the machine learning force fields (MLFF) of rare-earth and actinide chemistry: Developing efficient machine learning algorithms and optimizing machine-learning neural network potential (NNP) and force fields (FF) for rare-earth and actinides. Constructing potential energy surfaces (PES) with high-precision to accelerate the global-minimum (GM) structure search of rare-earth and actinide clusters, and accelerate the molecular dynamics (MD) simulation in order to simulate longer time scales and larger scales for rare-earth and actinide condensed phase systems, such as the solutions, molten-salts and solids.

    (3) Searching the geometrical structures, analyzing the electronic structures, orbital interactions and chemical bonding: Based on global-minimum structure search and molecular dynamics simulation, searching for the most stable structures of rare-earth and actinide clusters, molecules and complexes for the process of extraction and separation of rare-earth, separation of lanthanides and actinides, extraction of uranium from seawater. Quickly and efficiently screening new rare-earth and actinide functional materials, and explain the stabilities of these compounds by the calculation of decomposition of bonding energy, orbital interactions, chemical bonding and electronic structures analyses.


    承担科研项目情况：

    代表论著：

  • [1] Y.-Y. Zhang, H. Zheng, T. Wang, S. Jiang, W. Yan, C. Wang, Y. Zhao, J.-B. Lu, H.-S. Hu, J. Yang, W. Zhang, G. Wu, H. Xie, G. Li, L. Jiang, X. Yang, J. Li, "Spectroscopic and Theoretical Identifications of Two Structural Motifs of (H2O)10 Cluster", J. Phys. Chem. Lett. 2024, 15, 3055-3060.

    [2] Y.-Y. Zhang, C. Wang, G. Li, X. Zang, Y. Yu, H.-S. Hu, J. Yang, W. Zhang, D. Dai, G. Wu, L. Jiang, X. Yang, J. Li, "Infrared Spectroscopic Signature of the Structural Diversity of the Water Heptamer", Cell Rep. Phys. Sci. 2022, 3(2), 100748.

    [3] X. Lu, Y.-Y. Zhang, W. Cheng, Y. Liu, Q. Li, X. Li, F. Dong, J. Li, X. Nie, "Chelating effect of siderophore desferrioxamine-B (DFO) on uranyl biomineralization mediated by Shewanella putrefaciens", Environ. Sci. Technol. 2024, 58, 8, 3974–3984.

    [4] X. Lu, Y.-Y. Zhang, W. Cheng, Y. Liu, X. Wu, X. Li, F. Dong, J. Li, X. Nie, "Experimental and computational study on the inhibitory effect of phytic acid on U(VI) biomineralization by Shewanella putrefaciens", Chem. Eng. J. 2022, 450, 138364.

    [5] H. Hu, Y.-Y. Zhang, H. Ma, Y. Yang, S. Mei, J. Li, J.-F. Xu, X. Zhang, "A Supramolecular Naphthalene Diimide Radical Anion with Efficient NIR-II Photothermal Conversion for E. coli-Responsive Photothermal Therapy", Angew. Chem. Int. Ed. 2023, 62(41).

    [6] G. Li, Y.-Y. Zhang, Q. Li, C. Wang, Y. Yu, B. Zhang, H.-S. Hu, W. Zhang, D. Dai, G. Wu, D. H. Zhang, J. Li, X. Yang, L. Jiang, "Infrared Spectroscopic Study of Hydrogen Bonding Topologies in the Smallest Ice Cube", Nature Commun. 2020, 11, 5449.

    [7] Y.-L Wang, T.-T Liu, Y.-Y. Zhang, B. Li, L.-T Tan, C.-J Li, X.-C. Shen, J. Li, "Cross-catenation between positionally isomeric metallacages", Nature Commun., 2024, 15(1), 1363.

    [8] H. Zheng, Y.-Y. Zhang, T. Wang, S. Jiang, W. Yan, C. Wang, Y. Zhao, H.-S. Hu, J. Yang, W. Zhang, G. Wu, D. Dai, G. Li, J. Li, X. Yang, L. Jiang, "Spectroscopic snapshot for neutral water nonamer (H2O)9: Adding a H2O onto a hydrogen bond-unbroken edge of (H2O)8", J. Chem. Phys. 2023, 158(1), 014301.

    [9] B. Zhang, Y. Yu, Y.-Y. Zhang, S. Jiang, Q. Li, H.-S. Hu, G. Li, Z. Zhao, C. Wang, H. Xie, W. Zhang, D. Dai, G. Wu, D. H. Zhang, L. Jiang, J. Li, X. Yang, "Infrared Spectroscopy of Neutral Water Clusters at Finite Temperature: Evidence for A Noncyclic Pentamer", Proc. Natl. Acad. Sci. USA 2020, 117(27), 15423–15428.

    [10] X. Chen, Y.-F. Zhao, Y.-Y. Zhang, J Li, TGMin: An Efficient Global Minimum Searching Program for Free and Surface-Supported Clusters, J. Comp. Chem. 2019, 40(10), 1105–1112. 


    专利申请：

    获奖及荣誉：

  • [1] Excellent Report & Poster Award at the 15th National Conference of Theoretical and Computational Chemistry by Chinese Chemical Society (CCS) (2024.08)

    [2] Excellent Report Award & Invited Report at the 5th Youth Academic Conference of the Chinese Rare-Earth Society (CRES) (2024.05)

    [3] Excellent Report Award at the 6th National Youth Conference on Nuclear Chemistry and Radiochemistry by Chinese Nuclear Society (CNS) (2024.08)

    [4] Invited Report at the National Conference on Radiochemistry Development Strategy and Academic Exchange by Chinese Nuclear Society (CNS) (2023.10)

    [5] Invited Report at the 16th National Conference on Nuclear Chemistry and Radiochemistry by Chinese Nuclear Society (CNS) (2023.07)

    [6] Lu Jiaxi Outstanding Graduate Student Award (2022.10)

    [7] First Prize of Comprehensive Scholarship for Doctoral Students at Tsinghua University (THU) (2020.12)

    [8] Excellent Report Award at the 4th Frontier Forum of Chemistry for Graduate Students at Peking University (PKU) (2022.11)

    [9] Excellent Report Award at the 20th Academic Forum for Doctoral Students in the Department of Chemistry, Tsinghua University (THU) (2021.05)

    [10] Best Popularity Award & Report Award for the Oral Presentation of report in the Chemical Nova Academic Forum by Royal Society of Chemistry (RSC) (2019.12)  

    [11] Excellent Poster Award at the 18th Academic Conference of the Chinese Chemical Society (CCS) (2017.10)

    [12] Second Prize in the 27th Tsinghua University "Hua Luogeng Cup" Mathematical Modeling Competition (THU) at the school level (2021.05)

    [13] National Second Prize in the 18th China Graduate Mathematical Modeling Competition of the "Huawei Cup" by Huawei company (2021.12)

    [14] National Second Prize in the 15th China Graduate Mathematical Modeling Competition of the "Huawei Cup" by Huawei company (2018.12)

    [15] National Second Prize in the 14th China Graduate Mathematical Modeling Competition of the "Huawei Cup" by Huawei company (2017.12)