(48) Meng Tian, Dongyue Fan, Zhen Liu, Xin Mu, Qianqian Tao, Chunyang Yu*, Shiyi Zhang*, Oral Supramolecular Adsorbent for Preventing Chemo‐Induced Gastrointestinal Mucositis & Microbial Dysbiosis and for Enhancing Chemoimmunotherapy. Adv. Mater., 2022, 202205299.

(47) Jie Xu, Tianbao Chen, Tingting Sun, Chunyang Yu*, Deyue Yan*, Lijuan Zhu*, Erythrocyte membrane camouflaged siRNA/ chemodrug nanoassemblies for cancer combination therapy, Biomater. Sci., 2022, 10, 6601-6613.

(46) Kai Yang, Bin Hua, Shaolong Qi, Bing Bai, Chunyang Yu*, Feihe Huang, Guocan Yu*, Suprasomes Based on Host–Guest Molecular Recognition: An Excellent Alternative to Liposomes in Cancer Theranostics, Angew. Chem. Int. Ed., 2022, e202213572. 

(45) Hongping Deng*, Yan Chen, Li Xu*, Xuan Mo, Jingxuan Ju, Chunyang Yu*, Xinyang Zhu, A Biomimetic Emitter Inspired from Green Fluorescent Protein, J. Phys. Chem. B, 2022, 126, 8771-8776.

(44) Shanlong Li, Rui Cui, Chunyang Yu*, Yongfeng Zhou*, Coarse-Grained Model of Thiol-Epoxy-Based Alternating Copolymers in Explicit Solvents, J. Phys. Chem. B, 2022, 126, 1830-1841.

(43) Rui Cui, Shanlong Li, Chunyang Yu*, Yuling Wang*, Yongfeng Zhou*, Understanding the mechanism of nitrogen transport in the perfluorinated sulfonic-acid hydrated membranes via molecular dynamics simulations. J. Membr. Sci., 2022, 648, 120328.

(42) Zhenyu Yang‡, Chunyang Yu‡, Junjie Ding, Lihua Chen, Huiyu Liu, Yangzhi Ye, Pan Li, Jiaolong Chen, Kim Jiayi Wu, QIang-Yu Zhu, Yu-Quan Zhao, Xiaoning Liu, Xiaodong Zhuang, Shaodong Zhang*, A class of organic cages featuring twin cavities. Nat. Commun., 2021, 12, 6124. (Co-first author)

(41) Meng Huo, Yawen Bian, Chunyang Yu*, Gangsheng Tong, Chongyin Zhang*, Xinyuan Zhu*, Sulfanion-initiated open-vessel anionic ring-opening polymerization of N-sulfonyl aziridines. Sci. China Chem., 2021, 64, 1778-1785.

(40) Junjun Wan, Zhaoming Zhang*,  Yongming Wang, Jun Zhao, Yumeng Qi, Xinkai Zhang, Kai Liu, Chunyang Yu*, Xuzhou Yan*, Synergistic covalent-and-supramolecular polymers connected by [2]pseudorotaxane moieties. Chem. Commun., 2021, 57, 7374-7377.

(39) Qi-an, Gu, LIfen Liu, Yuling Wang*, Chunyang Yu*, Surface modification of polyamide reverse osmosis membranes with small-molecule zwitterions for enhanced fouling resistance: a molecular simulation study. Phys. Chem. Chem. Phys., 2021, 23, 6623-6631.

(38) Qiuhui Qian, Dali Wang, Leilei Shi, Zhihao Zhang, Jiwen Qian, Jian Shen*, Chunyang Yu*, Xinyuan Zhu*, A pure molecular drug hydrogel for post-surgical cancer treatment. Biomaterials, 2021, 265, 120403.

(37) Shanlong Li, Chunyang Yu*, Yongfeng Zhou*, Computational design of Janus polymersomes with controllable fission from double emulsions. Phys. Chem. Chem. Phys., 2020, 22, 24934-24942.

(36) Qi-an, Gu, Ke Li, Shanlong Li, Rui Cui, LIfen Liu, Chunyang Yu*, Yuling Wang*, Yongfeng Zhou, Guyu Xiao, In silico study of structure and water dynamics in CNT/polyamide nanocomposite reverse osmosis membranes. Phys. Chem. Chem. Phys., 2020, 22, 22324-22331.

(35) Shijun Xu, Pan Li, Zi-Ying Li, Chunyang Yu*, Xiaoyun Liu*, Zhiqiang Liu*, Shaodong Zhang*, Catenated Cages Mediated by Enthalpic Reaction Intermediates. CCS Chem., 2020, 2, 1838-1850.

(34) Yan Wang, Hongbin Zhong*, Yuwen Hong, Tong Shan, Kui Ding, Lei Zhu, Feng Liu, Hao Wei*, Chunyang Yu*, Hongliang Zhong*, Tailoring the molecular geometry of polyfluoride perylene diimide acceptors towards efficient organic soloar cells. J. Mater. Chem. C 2020, 8, 8224-8233.

(33) Tongfan Hao, Haina Tan, Shanlong Li, Yuling Wang, Zhiping Zhou, Chunyang Yu*, Yongfeng Zhou*, Deyue Yan, Multilayer onion‐like vesicles self‐assembled from amphiphilic hyperbranched multiarm copolymers via simulation. J. Polym. Sci. 2020, 58, 704-715.

(32) Hongping Deng, Chunyang Yu*, Deyue Yan*, Xinyuan Zhu*, Dual-Self-Restricted GFP Chromophore Analogues with Significantly Enhanced Emission. J. Phys. Chem. B, 2020, 124, 871-880.

(31) Shanlong Li, Qingsong Xu, Ke Li, Chunyang Yu*, Yongfeng Zhou*, High-χ alternating copolymers for accessing sub-5 nm domains via simulations. Phys. Chem. Chem. Phys., 2020, 22, 5577-5583.

(30) Yu Chun-yang, Li Shan-long, Li Ke, Zhou Yong-feng, Investigation of the Transformation Dynamics of Diblock Copolymers Assemblies in Reverse Solvent via Computer Simulation. Acta Polymerica Sinica. 2020, 51,311-318.

(29) Lei Xu#, Chunyang Yu^#, Dali Wang*, Ji Pang, Leilei Shi, Yue Su, Lidong Gong, Deyue Yan, Xinyuan Zhu*, Endogenous nucleotide as drug carrier: base-paired guanosine-5′-monophosphate:pemetrexed vesicles with enhanced anticancer capability. Sci. China Chem., 2020, 63, 244-253. (co-first author)

(28) Shanlong Li, Ke Li, Qingsong Xu, Yuling Wang, Chunyang Yu*, Yongfeng Zhou*, Solution self-assembly behavior of rod-alt-coil alternating copolymers via simulations. Phys. Chem. Chem. Phys., 2019, 123, 8333-8340.

(27) Shanlong Li, Qingsong Xu, Ke Li, Yuling Wang, Chunyang Yu*, Yongfeng Zhou*, Multigeometry Nanoparticles from the Orthogonal Self-Assembly of Block Alternating Copolymers via Simulation. J. Phys. Chem. B, 2019, 123, 8333-8340.

(26) Zhao-yang Zhang, Yixin He, Ying Zhou, Chunyang Yu*, Lu Han, Tao Li*, Pyrazolylazophenyl Ether Based Photoswitches: Facile Synthesis, (Near-)quantitative Photoconversion, Long Thermal Half-Life, Easy Functionalization and Versatile Applications in LightResponsive Systems, Chem. Eur. J. 2019, 25, 13402-13410.

(25) Ke Li, Shanlong Li, Lifen Liu, Wei Huang, Yuling Wang, Chunyang Yu*, Yongfeng Zhou*, Molecular dynamics simulation studies of the structure and antifouling performance of a gradient polyamide membrane.Phys. Chem. Chem. Phys. 2019, 21, 19995-20002 .

(24) Ke Li, Shanlong Li, Wei Huang, Chunyang Yu*, Yongfeng Zhou*, MembrFactory: A Force Field and Composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis Membranes, J. Coumput. Chem. 2019, 40, 2432-2438.

(23) Haina Tan, Shanlong Li, Ke Li, Chunyang Yu*, Zhongyuan Lu, Yongfeng Zhou*, Shape Transformations of Vesicles Self-Assembled from Amphiphilic Hyperbranched Multiarm Copolymers via Simulation. Langmuir, 2019, 35, 6929-6938.

(22) Ke Li, Lifen Liu, Hao Wu, Shanlong Li, Chunyang Yu*, Yongfeng Zhou, Wei Huang, Deyue Yan, Understanding the temperature effect on transport dynamics and structures in polyamide reverse osmosis system via molecular dynamics simulations. Phys. Chem. Chem. Phys. 2018, 20, 29996-30005.

(21) Fugui Xu, Pengfei Zhang, Jiacheng Zhang, Chunyang Yu*, Deyue Yan, Yiyong Mai*, Crystallization-Driven Two-Dimensional Self-Assembly of Amphiphilic PCL- b -PEO Coated Gold Nanoparticles in Aqueous Solution. ACS Macro. Lett., 2018, 7, 1062-1067. 

(20) Guocan Yu, Xinlian Zhao, Jiong Zhou, Zhengwei Mao*, Xiaolin Huang, Zhantong Wang, Bin Hua, Yijing Liu, Fuwu Zhang, Zhimei He, Orit Jacobson, Changyou Gao, Weilin Wang, Chunyang Yu*, Xinyuan Zhu, Feihe Huang*, Xiaoyuan Chen*, Supramolecular Polymer-Based Nanomedicine: High Therapeutic Performance and Negligible Long-Term Immunotoxicity. J. Am. Chem. Soc., 2018, 140, 8005-8019. 

(19) Dongdong Wu, Fugui Xu, Yinjuan Huang, Chuanshuang Chen, Chunyang Yu*, Xinliang Feng, Deyue Yan, Yiyong Mai*, Effect of Side Chains on the Low-Dimensional Self-Assembly of Polyphenylene-Based“Rod−Coil”Graft Copolymers in Solution.Macromolecules, 2018, 51, 161-172.

(18) Tahir Rasheed, Chuanlong Li, Yinglin Zhang, Faran Nabeel, Jiaxin Peng, Jie Qi, Lidong Gong, Chunyang Yu*, Rhodamine-based multianalyte colorimetric probe with potentialities as on-site assay kit and in biological systems. Sensors and Actuators B: Chemical, 2018, 258, 115-124.

(17) Yunzhou Ni, Feng Chen, Leilei Shi, Gangsheng Tong, Jie Wang, Huimei Li, Chunyang Yu*, Yongfeng Zhou, Preparation of Water-Soluble and Cytocompatible Small-Sized Chitosan-Polydopamine Nanoparticles. Chin. J. Chem., 2017, 35, 931-937.  

(16) Shanlong Li, Yingling Zhang, Hong Liu, Chunyang Yu*, Yongfeng Zhou*, Deyue Yan,Asymmetric Polymersomes from an Oil-in-Oil Emulsion: A Computer Simulation Study. Langmuir, 2017, 33, 10084-10093.  

(15) Haina Tan, Chunyang Yu*, Zhongyuan Lu*, Yongfeng Zhou*, Deyue Yan. A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents. Soft Matter, 2017, 13, 6178-6188. 

(14) Zhi-lin Hou, Tong Huang, Cai-yun Cai, Tahir Resheed, Chun-yang Yu*, Yong-feng Zhou, De-yue Yan, Polymer Vesicle Sensor through the Self-assembly of Hyperbranched Polymeric Ionic Liquids for the Detection of SO2 Derivatives. Chinese J. Polym. Chem., 2017, 602-610.

(13) Hongping Deng, Zhihao Zhang, Yanjie Zhao, Chunyang Yu*, Lidong Gong, Deyue Yan, Xinyuan Zhu*, Self-restricted oxazolone GFP chromophore for construction of reaction-based fluorescent probe toward dopamine. Mater. Today Chem., 2017, 3, 73-81. 

(12) Chunyang Yu, Li Ma,Ke Li, Shanlong Li, Yannan Liu, Lifen Liu*, Yongfeng Zhou*, Deyue Yan, Computer Simulation Studies on the pH-responsive Self-assembly of Amphiphilic Carboxyl-Terminated Polyester Dendrimers in Aqueous Soulution. Langmuir, 2017, 33, 388-399. 

(11) Chunyang Yu, Li Ma, Wei Huang, Yongfeng Zhou*, Jingui Qin, Deyue Yan*, Computer simulation studies of the influence of side alkyl chain on glass transition behavior of carbazole trimer. Sci. China Chem., 2017, 60, 377-384.  

(10) Chunyang Yu, Li Ma, Ke Li, Shanlong Li, Yannan Liu, Yongfeng Zhou*, Deyue Yan, Molecular Dynamics Simulation Studies of Hyperbranched Polyglycerols and Their Encapsulation Behaviors of Small Drug Molecules. Phys. Chem. Chem. Phys., 2016,18, 22446-22457.

(9) Hongping Deng, Chunyang Yu*, Lidong Gong, Xinyuan Zhu*, Self-Restricted Green Fluorescent Protein Chromophore Analogues: Dramatic Emission Enhancement and Remarkable Solvatofluorochromism. J.Phys.Chem.Lett., 2016, 7, 2935-2944.

(8）Chunyang Yu, Li Ma, Shanlong Li, Haina Tan, Yongfeng Zhou*, Deyue Yan, HBP Builder: A Tool to Generate Hyperbranched Polymers and Hyperbranched Multi-Arm Copolymers for Coarse-grained and Fully Atomistic Molecular Simulations. Sci. Rep., 2016, 6, 26264.

(7) Haina Tan, Wei Wang, Chunyang Yu*, Yongfeng Zhou*, Zhongyuan Lu*, Deyue Yan. Dissipative particle dynamics simulation study on self-assembly of amphiphilic hyperbranched multiarm copolymers with different degrees of branching. Soft Matter, 2015, 11, 8460-8470. 

(6）Jianxin Chen‡, Chunyang Yu‡, Zengqian Shi, Songrui Yu, Zhongyuan Lu, Wenfeng Jiang, Meng Zhang, Wei He*, Yongfeng Zhou*, Deyue Yan. Ultrathin Allternating Copolymer Nanotubes with readily Tunable Surface Functionalities. Angew. Chem., 2015, 54, 3621-3625. (Co-first author)

(5) Yong Liu‡, Chunyang Yu‡, Haibao Jin, Binbin Jiang, Xinyuan Zhu, Yongfeng Zhou*, Zhongyuan Lu*, Deyue Yan. A Supramolecular Janus Hyperbranched Polymer and Its Photoresponsive Self-Assembly of Vesicles with Narrow Size Distribution. J. Am. Chem. Soc. 2013, 135, 4765-4770. (Co-first author)

(4) Chun-Yang Yu, Yang Yu, Li-Dong Gong*, Zhong-Zhi Yang. Mg2+/Ca2+ binding to DNA bases: A quantum chemical method and ABEEMσπ/MM fluctuating charge model study. Theor. Chem. Acc. 2012, 131, 1098.

(3) Chun-Yang Yu, Zhong-Zhi Yang*. A Systemic Investigation of Hydrogen Peroxide Clusters (H2O2)n (n=1-6) and Liquid-State Hydrogen Peroxide: Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics and Molecular Dynamics. J. Phys. Chem. A, 2011, 115, 2615-2626.

(2) Chun-Yang Yu, Zhong-Zhi Yang*. Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model. Comput. Theor. Chem., 2011, 967, 26-36.

(1) Chun-Yang Yu, Li-Dong Gong, Zhong-Zhi Yang*. Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics. Front. Chem. China, 2011, 6, 287-299.