Ji-Yuan Xing, Sheng Li, Rui Shi*, Zhong-Yuan Lu*，“Fine-Tuning Gradient Copolymers with Diverse and Controlled Microstructure and Mechanical Properties via Monomer Sequence Distribution: An In Silico Study”，Macromolecules, 2024, 57(1), 385–395.
2023:
Chufeng Qi, Huiling Liu, Jiatong Lyu, Huanyu Zhao*, and Zhong-Yuan Lu*，“Anthracene and Porphyrin-based Conjugated Microporous Polymer for Nitrofuran Antibiotics and Nitroaromatic Explosives Detection”，Journal of Environmental Chemical Engineering, 2023, 11(6), 111553.
Bowen Sui, Youliang Zhu, Yifan Wang, Niboqia Zhang, Zhongyuan Lu, Bai Yang, Yunfeng Li*，“Recastable assemblies of carbon dots into mechanically robust macroscopic materials”，Nature Commun., 2023, 14, 6782.
Hong-Li Yang, Ming Zhou, Bing Li, Han-Wen Pei, Yu-Wei Sun, Zhong-Yuan Lu, Zhao-Yan Sun*，“Exploring Mechanical Properties and Failure Mechanisms of Aramid and PBO Crystals through Molecular Dynamics Simulations”，J. Chem. Phys., 2023, 159, 224901.
Rui Shi, Linxiuzi Yu, Niboqia Zhang, Yang Yang, Zhong-Yuan Lu, and Hu-Jun Qian*，“Molecular origin of reinforcement effect and its strain-rate dependence in polymer nanocomposite glass”，ACS Macrolett., 2023, 12(8), 1052–1057.
Song Zhang, Zhe Li, Song Lu, Zheng Gong, Hu-jun Qian, Zhong-yuan Lu and Shuxun Cui*，“Nanoscopic Characterization Reveals that Bulk Amorphous Elementary Boron Is Composed of a Ladder-like Polymer with B4 as the Structural Unit”，ACS Nano, 2023, 17(11), 10958–10964.
Xuze Zhang, Zhong-Yuan Lu, Hu-Jun Qian*，“Temperature Transferable and Thermodynamically Consistent Coarse-Grained Model for Binary Polymer Systems”，Macromolecules, 2023, 56(10), 3739–3753.
Shaolong Qi, Yajun Wang, Youliang Zhu, Xueyan Zhang, Xinyang Yu, Xinyu Wang, Kuo Zhang, Kai Yang, Bing Bai, Jiaqi Lei, Zhongyuan Lu, Shoujun Zhu*, Jianshi Du*, Guocan Yu*，“NIR-II fluorescence lymphatic imaging and intraoperative navigation based on the “isolated cage” monodisperse strategy”，Nano Today, 2023, 49(45), 101795.
Han-Wen Pei, You-Liang Zhu, Zhong-Yuan Lu, Jun-Peng Li*, Zhao-Yan Sun*，“Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation”，J. Phys. Chem. B, 2023, 127(21), 4905–4914.
Yuzhu Ma, Youliang Zhu, Runfeng Lin, Yan Ai, Linlin Duan, Kun Lan, Bing Ma, Jia Jia, Wei Zhang, Changyao Wang, Jie Zhang, Angang Dong, Zhongyuan Lu*, Xiaomin Li*, Dongyuan Zhao*，“Synthesis of branched silica nanotrees using a nanodroplet sequential fusion strategy”，Nature Synth., 2023, https://doi.org/10.1038/s44160-023-00434-z.
Rui Shi, Hujun Qian*, Zhong-Yuan Lu*，“Coarse-grained molecular dynamics simulation of polymers: structures and dynamics”，WIRES Computational Molecular Science, 2023, https://doi.org/10.1002/wcms.1683.
Xu-Ze Zhang, Zhong-Yuan Lu, and Hu-Jun Qian*，“A Perspective on the Dynamics Properties in Polymer Nanocomposites”，Chinese J. Polym. Sci., 2023, 41，1355–1360.
Zhao Qian, Rui Shi, Zhong-Yuan Lu*, Hu-Jun Qian*, “Horizontal to perpendicular transition of lamellar and cylinder phases in block copolymer films induced by interface segregation of single-chain nanoparticles during solvent evaporation”, J. Chem. Phys., 2023, 159, 124901.
Bin Li, Huimin Gao* and Zhong-Yuan Lu* ，"Janus polymer-grafted nanoparticles mimicking membrane repair proteins for the prevention of lipid membrane rupture", Nanoscale, 2023, 15, 9775-9782.
Zhao Qian, You-Liang Zhu, Zhong-Yuan Lu, and Hu-Jun Qian*，"Unexpected Solvent Effect Leading to Interface Segregation of Single-Chain Nanoparticles in All-Polymer Nanocomposite Films upon Solvent Evaporation", Macromolecules, 2023, 56, 2175–2182.
Chunlei Xia, Jialin Li, Zhao Qian, Fengrui Xu, Yunfeng Li, Shoujun Zhu, Hu-jun Qian*, Chengji Zhao*, Zhong-Yuan Lu, Bai Yang*，"Carbonized Polymer Dots Assemble in Proton-Conducting Channels to Enhance the Conductivity and Selectivity Simultaneously for High-Performance Fuel Cells", Small, 2023, 2205291.
Yi-Lin Li, Xiang-Meng Jia, Xu-Ze Zhang, Zhong-Yuan Lu and Hu-Jun Qian*，"Effect of the polar group content on the glass transition temperature of ROMP copolymers", Soft Matter, 2023, 19, 128-136.
2022:
Gao Huimin, Shi Rui, Zhu Youliang, Qian Hujun* and Lv Zhongyuan*，“Coarse-grained Dynamics Simulation in Polymer Systems: from Structures to Material Properties”，Chem. Res. Chinese Universities,, 2022, 38(3), 653―670.
Xingfu Tao, Yang Li, Linxiuzi Yu, Yinshu Zhang, Chenglong Han, Yang Yang, Hujun Qian, Zhongyuan Lu,* Kun Liu*，“Two-Dimensional Polymer Networks Locking on Inorganic Nanoparticles”，Angew. Chem. Int. Ed., 2022, e202216620.
Zhikai Li, Min Chen, Zhi Chen, Youliang Zhu, Chenxing Guo, Heng Wang, Yi Qin, Fang Fang, Dong Wang, Chenliang Su, Chuanxin He, Xiujun Yu*, Zhongyuan Lu,* Xiaopeng Li*，"Non-Equilibrium Nanoassemblies Constructed by Confined Coordination on Polymer Chain", J. Am. Chem. Soc., 2022, 144, 49, 22651–22661.
Tingting Guan, Xiaohan Wang, You-Liang Zhu, Li Qian, Zhongyuan Lu, Yongfeng Men, Jian Li, Yuting Wang, and Junqi Sun*，"Mechanically Robust Skin-Like Poly(urethane-urea) Elastomers Cross-Linked with Hydrogen-Bond Arrays and Their Application as High-Performance Ultra-Stretchable Conductors", Macromolecules, 2022, 55, 5816.
Yao Xue, Hui-Min Gao, Linxiuzi Yu, Ning-Ning Zhang, Jing Kang, Chun-Yu Wang, Zhong-Yuan Lu*, Andrew K. Whittaker*, and Kun Liu*，"Physisorption of Poly(ethylene glycol) on Inorganic Nanoparticles", ACS Nano, 2022, 16, 6634-6645.
Xi Yang, Zhong-Yuan Lu*，"Nanoparticle cluster formation mechanisms elucidated via Markov state modeling: attraction range effects, aggregation pathways, and counterintuitive transition rates", J. Chem. Phys., 2022, 156, 214902.
Zhiyuan Wu, Chunyu Zhang*, Youliang Zhu, Zhongyuan Lu, Bin Xu*, Xuequan Zhang, Wenjing Tian，"In situ Visualization of Macrophase Separation and Transformation in Immiscible Polymer Blends", CCS Chemistry, 2022, 5(3), 718-728.
Guangdong Chen, Hanwen Pei, Xuefei Zhang, Wei Shi, Mingjie Liu, Charl F. J. Faul, Bai Yang, Yan Zhao, Kun Liu, Zhongyuan Lu*, Zhihong Nie*, Yang Yang*，"Liquid crystalline chiral formation and structural transitions of dumbbell-shaped colloids", Nature Communications, 2022, 13, 5549.
You-Liang Zhu*, Dapeng Wang, Jun-Lei Guan, Zhao-Yan Sun*, Zhongyuan Lu*，"The advantages of nanoparticle surfactants over Janus nanoparticles on structuring liquids", Nanoscale, 2022, 14, 3554-3560.
Yu Bao,* Xiaobo Huang, Jun Xu, Duo Xu, Li Jiang, Zhong-yuan Lu, Shuxun Cui*，"Bound Water Governs the Single-Chain Property of Poly(vinyl alcohol) in Aqueous Environments", Polymer, 2022, 253, 124996.
Song Lu, Wanhao Cai, Nanpu Cao, Hu-Jun Qian, Zhong-Yuan Lu, Shuxun Cui*，"Understanding the Extraordinary Flexibility of Polydimethylsiloxane through Single-Molecule Mechanics", ACS Materials Lett., 2022, 4, 329−335.
Wanhao Cai, Duo Xu, Fa Zhang, Junhao Wei, Song Lu, Linmao Qian, Zhongyuan Lu, and Shuxun Cui*，"Intramolecular hydrogen bonds in a single macromolecule: Strength in high vacuum versus liquid environments", Nano Research, 2022, 15, 1517-1523.
Fa Zhang, Zheng Gong, Wanhao Cai, Hujun Qian, Zhong-yuan Lu, and Shuxun Cui*，"Single-chain Mechanics of Cis-1,4-polyisoprene and Polysulfide", Polymer, 2022, 240, 124473.
Xiang-Kun Yu, Huan-Yu Zhao, Jun-Peng Li*, Xing-Ji Li, Jian-Qun Yang, You-Liang Zhu*, and Zhongyuan Lu*，"Mechanism for Topology Selection of Isomeric Two-Dimensional Covalent Organic Frameworks", J. Phys. Chem. Lett., 2022, 13, 7087–7093.
2021:
Kuo Zhang, Zhong-Yuan Lu*, Li Zhao*，“Dissipative morphological characteristics of photo-responsive block copolymers driven by time-oscillatory irradiations: an in silico study”，Polymer, 2021, 235, 124234.
Zhan-Wei Li*, Yu-Wei Sun, Yan-Hui Wang, You-Liang Zhu, Zhong-Yuan Lu, Zhao-Yan Sun*，“Softness-Enhanced Self-Assembly of Pyrochlore- and Perovskite-like Colloidal Photonic Crystals from Triblock Janus Particles”，JPCL, 2021, 12(30), 7159-7165.
Linxiuzi Yu, Niboqia Zhang, Ning-Ning Zhang, Qianqian Gu, Yao Xue, Yu-Xi Wang, Cheng-Long Han, Kun Liu, Zhao-Yan Sun, Hu-Jun Qian*, Zhong-Yuan Lu*，“Solvent-Evaporation Induced and Mechanistic Entropy-Enthalpy-Balance Controlled Polymer Patch Formation on Nanoparticle Surfaces”，JPCL, 2021, 12(30), 7100-7105.
Hui-Min Gao, Li Zhao, Kun Liu, and Zhong-Yuan Lu*，“Polymerization-Induced Reassembly of Gemini molecules towards Generating Porous Two-Dimensional Polymers”，JPCL, 2021, 12(9), 2340-2347.
Xiang-Meng Jia, Wen-Feng Lin, Huan-Yu Zhao*, Hu-Jun Qian*, Zhong-Yuan Lu，“Influence of topological constraints on the supercooled melt structure and dynamics of single-chain cross-linked nanoparticles: A combined experimental and computer simulation study”，JCP, 2021, 155, 054901.
Zequan Li, You-Liang Zhu, Wenwen Niu, Xiao Yang, Zhiyong Jiang, Zhong-Yuan Lu, Xiaokong Liu*, Junqi Sun，“Healable and recyclable elastomers with unprecedented crack tolerance and mechanical performance comparable to spider silk”，Adv. Mater., 2021, 33(27), 2101498.
Duo Xu, Rui Shi*, Zhong-Yuan Lu*, Zhao-Yan Sun，“Mechanism of periodic field driven self-assembly process”，JCP, 2021, 154, 144904.
Ji-Yuan Xing, Sheng Li, Li-Jun Ma, Hui-Min Gao*, Hong Liu*, Zhong-Yuan Lu，“Understanding of Supramolecular Emulsion Interfacial Polymerization in Silico”，J. Chem. Phys., 2021, 154, 184903.
Xi Yang, Zhong-Yuan Lu*，“A method for directly counting and quantitatively comparing aggregated structures during cluster formation”，Chinese Journal of Chemical Physics, 2021, 34, 137.
Zhennan Wu, Qiaofeng Yao, Zhihe Liu, Hongyi Xu,* Peng Guo, Lingmei Liu, Yu Han, Kuo Zhang, Zhongyuan Lu, Xuke Li, Jiangwei Zhang, and Jianping Xie*，“Multiscale Assembly of [AgS4] Tetrahedrons into Hierarchical Ag–S Networks for Robust Photonic Water”，Adv. Mater., 2021, 33, 2006459.
Lin-Xiu-Zi Yu, Ni-Bo-Qia Zhang, Ning-Ning Zhang, Qian-Qian Gu, Yao Xue, Yu-Xi Wang, Cheng-Long Han, Kun Liu, Zhao-Yan Sun, Hu-Jun Qian*, Zhong-Yuan Lu*, "Solvent-Evaporation Induced and Mechanistic Entropy-Enthalpy-Balance Controlled Polymer Patch Formation on Nanoparticle Surfaces", J. Phys. Chem. Lett., 2021, 12, 7100–7105.
Duo Xu, Rui Shi*, Zhao-Yan Sun,Zhong-Yuan Lu*, "Mechanism of periodic field driven self-assembly process", J. Chem. Phys., 2021, 154, 144904.
Ji-Yuan Xing, Sheng Li, Li-Jun Ma, Hui-Min Gao*, Hong Liu*, Zhong-Yuan Lu "Understanding of supramolecular emulsion interfacial polymerization in silico", J. Chem. Phys., 2021, 154, 184903.
Hui-Min Gao, Kun Liu, Zhong-Yuan Lu*, "Polymerization-Induced Reassembly of Gemini Molecules toward Generating Porous Two-Dimensional Polymers", J. Phys. Chem. Lett., 2021, 12, 4542-4547.
2020:
Cheng-Lin Yi, Hong Liu, Shao-Yi Zhang, Yi-Qun Yang, Yan Zhang, Zhong-Yuan Lu, Eugenia Kumacheva*, Zhi-Hong Nie*, "Self-limiting directional nanoparticle bonding governed by reaction stoichiometry", Science , 2020, 369, 1369-1374.
Bing-Yu Li, Yan-Chun Li, Zhong-Yuan Lu*, "Spontaneous Formation of Moiré Patterns through Self-Assembly of Janus Nanoparticles", J. Phys. Chem. Lett., 2020, 11, 4542-4547.
Hui-Min Gao, Bing Li, Ran Zhang, Zhao-Yan Sun*, Zhong-Yuan Lu*, "Free energy for inclusion of nanoparticles in solvated polymer brushes from molecular dynamics simulations", J. Chem. Phys., 2020, 152, 094905.
Mei-Ting Li, Huan-Yu Zhao*, Zhong-Yuan Lu, "Highly efficient, reversible iodine capture and exceptional uptake of amines in viologen-based porous organic polymers", RSC Adv., 2020, 10, 20460.
Rui-Shi*, Shu-Jia Li*, Linxiuzi Yu, Hu-Jun Qian*, Zhong-Yuan Lu, "Physical insights into stress–strain process of polymers under tensile deformation via machine learning", Soft Materials, 2020, DOI: 10.1080/1539445X.2020.1741387.
Paula Carbone, Roland Faller*, Hu-Jun Qian, Dirk Reith, "Editorial: tailor-made approaches on use of multiscale modeling for research on soft materials-capabilities, restrictions and future possibilities", Soft Materials, 2020, DOI: 10.1080/1539445X.2020.1746337.
Xiang-Meng Jia, Hu-Jun Qian*, Zhong-Yuan Lu, "The interfacial structure and dynamics in a polymer nanocomposite containing small attractive nanoparticles: a full atomistic molecular dynamics simulation study", Phys. Chem. Chem. Phys., 2020, 22, 11400.
Inho Kim, Rui-Shi, Yeonji Choe, Eun Ji Kim, Bumjoon J.Kim, Hu-Jun Qian*, Sheng-Li*, "Stabilization of complex morphologies in highly disperse AB diblock copolymers", Polymer, 2020, 198, 122519.
Yue-Yuan Zhang, Xiang-Meng Jia, Rui Shi, Shu-Jia Li, Huan-Yu Zhao*, Hu-Jun Qian*, Zhong-Yuan Lu, "Synthesis of Polymer Single-Chain Nanoparticle with High Compactness in Cosolvent Condition: A Computer Simulation Study", Macromol. Rapid Commun., 2020, 1900655.
Jian-Bo Wu, Hong Liu*, Zhong-Yuan Lu*, "Simulation Study of Process-controlled Supramolecular Block Copolymer Phase Separation with Reversible Reaction Algorithm", Polymers, 2020, 12, 528.
Ni-Bo-Qia Zhang, Lin-Xiu-Zi Yu, Yan-Chun Li, Hong Liu*, "Novel nano-patterned structures of mixed hairy nanoparticles in single layer", Polymer, 2020, 192, 122295.
Guo-Hua Zhang, Bing-Yu Li, Yan Zhou, Xiao-Fei Chen, Bao Li, Zhong-Yuan Lu*, Lixin Wu*, "Processing supramolecular framework for free interconvertible liquid separation", Nature Commun., 2020, 11, 425.
Zhan-Wei Li, Yu-Wei Sun, Yan-Hui Wang, You-Liang Zhu, Zhong-Yuan Lu, Zhao-Yan Sun*, "Kinetics-controlled design principles for two-dimensional open lattices using atom-mimicking patchy particles", Nanoscale, 2020, 12, 4544-4551.
Bing-Yu Li, Li Zhao*, Zhong-Yuan Lu*, "Microscopic Characteristics of Janus Nanoparticle Prepared via Grafting-From Reaction at Immiscible Liquid Interface", Phys. Chem. Chem. Phys., 2020, 22, 5347-5354.
Mei-Ting Li, Huan-Yu Zhao*, Zhong-Yuan Lu, "Porphyrin-based porous organic polymer, Py-POP, as a multifunctional platform for efficient selective adsorption and photocatalytic degradation of cationic dyes", Microporous & Mesoporous Materials, 2020, 292, 109774.
Hua Yu, Shao-Yong Liu, Huimin Gao, Zhong-Yuan Lu*, Kun Liu*, "General Criteria for Evaluating Suitable Polymer Ligands for the Synthesis of Aluminum Nanocrystals", Chem. Commun., 2020, 56, 217-220.
Su-Min Ma, Li Zhao, Yong-Lei Wang*, You-Liang Zhu, Zhong-Yuan Lu*, "The coarse-grained models of poly(ethylene oxide) and poly(propylene oxide) homopolymers and poloxamers in big multipole water (BMW) and MARTINI frameworks", Phys. Chem. Chem. Phys., 2020, 22, 15976.
Yu-Yang Tian, Jian Song, You-Liang Zhu, Huan-Yu Zhao, Faheem Muhammad, Ting-Ting Ma, Mo Chen, Guang-Shan Zhu*, "Understanding the desulphurization process in an ionic porous aromatic framework", Chem. Sci., 2019, 10, 606.
Duo Xu, Li Zhao, Kuo Zhang, Zhong-Yuan Lu*, "Dynamic Self-assembly of Block Copolymers Regulated by Time-varying Building Block Composition via Reversible Chemical Reaction", Science China Chemistry, 2019, 62, 1666-1674.
Tao Chen, Huan-Yu Zhao, Rui Shi, Wen-Feng Lin, Xiang-Meng Jia, Hu-Jun Qian*, Zhong-Yuan Lu, Xing-Xing Zhang, Yan-Kai Li, and Zhao-Yan Sun, "An unexpected N-dependence in the viscosity reduction in all-polymer nanocomposite", Nature Commun., 2019, 10, 5552.
Hui-Min Gao, Hong Liu, Ran Zhang, Zhong-Yuan Lu*, "Structure Evolution of Binary Ligands on Nanoparticles Triggered by Competition Between Adsorption Reaction and Phase Separation", J. Phys. Chem. B2019, 123, 10311-10321.
Rui Shi, Hu-Jun Qian*, Zhong-Yuan Lu*, "Interfacial tuning of the cavitation and strain-softening behavior of polymer/nanoparticle composites in the glassy state", Macromolecules, 2019, 52, 7353-7360.
Qian Lu, Wan-Hao Cai, Duo Xu, Bao Yu, Zhong-Yuan Lu, Shu-Xun Cui*, "Single-molecule Studies Reveal that Water Is a Special Solvent for Amylose and Natural Cellulose", Macromolecules, 2019, 52, 5006-5013.
Ni An, Xiao-Han Wang, Yi-Xuan Li, Ling Zhang, Zhong-Yuan Lu, Jun-Qi Sun*, "Healable and Mechanically Super-Strong Polymeric Composites Derived from Hydrogen-Bonded Polymeric Complexes", Advanced Materials, 2019, 31, 1904882.
Yang Li, Hui-Min Gao, Huan Yu, Ke Jiang, Hua Yu, Yang Yang, Yu Song, Wen-Ke Zhang, Heng-Chong Shi, Zhon-Yuan Lu, Kun Liu*, "Two Dimensional Polymers with Versatile Functionalities via Gemini Monomers", Science Advances, 2019, 5, eaaw9120.
Yi-Xin Chang, Ning-Ning Zhang, Yu-Chen Xing, Qing-Feng Zhang, Aram Oh, Hui-Min Gao, Yun Zhu, Hionsuck Baik, Byeongyoon Kim, Yang Yang, Wei-Shun Chang, Tianmeng Sun, Junhu Zhang, Zhong-Yuan Lu, Kwangyeol Lee, Stephan Link, and Kun Liu*, "Gold Nanotetrapods with Unique Topological Structure and Ultra-Narrow Plasmonic Band as Multifunctional Therapeutic Agents", J. Phys. Chem. Lett., 2019, 10, 4505-4510.
Ji-Yuan Xing, Yao-Hong Xue, Zhong-Yuan Lu*, and Hong Liu*, "In-Depth Analysis of Supramolecular Interfacial polymerization via a Computer Simulation Strategy", Macromolecules2019, 52, 6393−6404.
Yu-Dou Yan, Yao-Hong Xue, Huan-Yu Zhao*, Hong Liu*, Zhong-Yuan Lu*, Feng-Long Gu, "Insight into the Polymerization-Induced Self-Assembly via a Realistic Computer Simulation Strategy", Macromolecules, 2019, 52, 6169-6180.
Shu-Jia Li, Hu-Jun Qian*, Zhong-Yuan Lu, "A comparative study on dynamic heterogeneity of supercooled polymers under nano-confinements", Physical Chemistry Chemical Physics, 2019, 21, 15888-15898.
Jun Lu, Yao Xue, Rui Shi, Jing Kang, Chao-Yang Zhao, Chun-Yu Wang, Zhong-Yuan Lu*, Kun Liu*, "Nonsacrificial Method for Quantification of Poly(ethylene glycol) Grafting Density on Gold Nanoparticles for Nanomedicine Applications", Chem. Sci., 2019, 10, 2067-2074.
Hai-Na Tan, Shan-Long Li, Ke Li, Chun-Yang Yu*, Zhong-Yuan Lu, Yong-Feng Zhou*, "Shape Transformations of Vesicles Self-Assembled from Amphiphilic Hyperbranched Multiarm Copolymers via Simulation", Langmuir, 2019, 35, 6929−6938.
Kuo Zhang, Hui-Min Gao, Duo Xu, Zhong-Yuan Lu*, "Tethering Solvophilic Blocks to the Ends of Polymer Brushes: An Effective Method for Adjusting Surface Patterns", Soft Matter, 2019, 15, 890-900.
Bo-Wen Shen, You-Liang Zhu, Yongju Kim, Xiao-bin Zhou, Hao-Nan Sun, Zhong-Yuan Lu*, Myongsoo Lee*, "Autonomous helical propagation of active toroids with mechanical action", Nature Commun, 2019, 10, 1080.
Gui-Qing Cheng, Duo Xu, Zhong-Yuan Lu, Kun Liu*, "Chiral Self-Assembly of Nanoparticles Induced by Polymers Synthesized via Reversible Addition-Fragmentation Chain Transfer Polymerization", ACS Nano, 2019, 13(2), 1479-1489.
Wen-Hui He, Hui-Min Gao, Ran Shimoni, Zhong-Yuan Lu, Idan Hod*, "Synergistic Coupling of Anionic Ligands To Optimize the Electronic and Catalytic Properties of Metal–Organic Framework-Converted Oxygen-Evolving Catalysts", ACS Appl. Energy Mater., 2019, 2, 2138-2148.
Song Zhang, Hu-jun Qian, Zhong-Yuan Lu, Zhong-Hua Liu, Hai-Ming Zhang, Shu-Xun Cui*, Li-Feng Chi*, "Towards Unveiling the Exact Molecular Structure of Amorphous Red Phosphorus by Single-molecule Studies", Angew. Chem. Int. Ed., 2019, 58(6), 1659-1663.
Lin-Xiu-Zi Yu, Rui Shi, Hu-Jun Qian*, Zhong-Yuan Lu, "Versatile Fabrication of Patchy Nanoparticles via Patterning of Grafted Diblock Copolymers on NP surface", Physical Chemistry Chemical Physics, 2019, 21, 1417-1427.
Sheng-Fang Lu, Bing-Yu Li, Yan-Chun Li*, Zhong-Yuan Lu, "Computer simulation study on the self-assembly of tethered nanoparticles with tunable shapes", RSC Advances, 2019, 9, 1354-1361.
Rui Shi, Hu-Jun Qian*, Zhong-Yuan Lu, "Tuning cavitation and crazing behavior of polymer nanocomposites containing bimodal grafted nanoparticles at nanoparticle/polymer interface", Physical Chemistry Chemical Physics, 2019, 21, 7115-7126.
Bing-Yu Li, Yan-Chun Li, Zhong-Yuan Lu*, "The important role of cosolvent in the amphiphilic diblock copolymer self-assembly process", Polymer, 2019, 171, 1-7.
Shu-Jia Li, Hu-Jun Qian*, Zhong-Yuan Lu, "A simulation study on the glass transition behavior and the relevant segmental dynamics in free-standing polymer nanocomposite films", Soft Matter, 2019, 15, 4476-4485.
You-Liang Zhu, Zhong-Yuan Lu, Zhan-Wei Li, Zhao-Yan Sun*, Xiao-Kong Liu*, "Effect of the self-assembled structures of hydrated polyzwitterionic and polyanionic brushes on their self-cleaning capabilities", Langmuir, 2019, 35(20), 6669-6675.
Jian-Bo Wu, Shu-Jia Li, Hong Liu*, Hu-Jun Qian, Zhong-Yuan Lu*, "Dynamics and Reaction Kinetics of Coarse-Grained Bulk Vitrimers: A Molecular Dynamics Study", Physical Chemistry Chemical Physics, 2019, 21, 13258-13267.
Wan-Hao Cai, Duo Xu, Lu Qian, Jun-Hao Wei, Chen Xiao, Lin-Mao Qian, Zhong-Yuan Lu, Shu-Xun Cui*, "Force-induced Transition of π-π Stacking in a Single Polystyrene Chain", J. Am. Chem. Soc., 2019, 141(24), 9500-9503.
Sheng-Chao Chai, Xiao Cao, Feng-Rui Xu, Liang Zhai, Hu-Jun Qian,Quan Chen, Li-Xin Wu, and Hao-Long Li*, "Multiscale Self-Assembly of Mobile-Ligand Molecular Nanoparticles for Hierarchical Nanocomposites", ACS Nano, 2019, 13(6):7135-7145.
2018:
Si-Min Kong , Yao-Hong Xue , Xiao-Li Liu , Xiao-Xi Jia， Hong Liu*，Feng-Chao Cui, "Polymerization-induced polymer aggregation or polymer aggregation-enhanced polymerization? a computer simulation study", Physical Chemistry Chemical Physics, 2018, 20(37), 24379-24388.
Da-li Wang, Chun-yang Yu, Li Xu, Lei-Lei Shi, Gang-Sheng Tong, Jieli Wu, Hong Liu, De-Yue Yan, and Xin-Yuan Zhu*, "Nucleoside Analogue-Based Supramolecular Nanodrugs Driven by Molecular Recognition for Synergistic Cancer Therapy", Journal of the American Chemical Society, 2018, 140 (28), 8797-8806.
Long Li , Cheng Han , Dan Xu , Ji-Yuan Xing , Yao-HongXue * and Hong Liu, "Polymer-grafted nanoparticles prepared via a grafting-from strategy: a computer simulation study", Physical Chemistry Chemical Physics, 2018, 20(27), 18400-18409.
Yi-Xin Chang, Hui-Min Gao, Ning-Ning Zhang, Xing-Fu Tao, Tian-meng Sun, Jun-hu Zhang, Zhong-Yuan Lu, Kun Liu*, Bai Yang, "Synergistic Reducing Effect for Synthesis of Well-Defined Au Nanooctopods with Ultra-Narrow Plasmon Band Width and High Photothermal Conversion Efficiency", Front. Chem., 2018, 6, 335.
Zhan-Wei Li, You-Liang Zhu*, Zhong-Yuan Lu, Zhao-Yan Sun*, "General patchy ellipsoidal particle model for the aggregation behaviors of shape- and/or surface-anisotropic building blocks", Soft Matter, 2018, 14, 7625-7633.
Hima Kolli, Antonio De Nicola, Sigbjørn Bore, Ken Schäfer, Gregor Diezemann, Jürgen Gauss, Toshihiro Kawakatsu, Zhongyuan Lu, You-Liang Zhu, Giuseppe Milano*, Michele Cascella*, "Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment", J. Chem. Theor. Comput., 2018, 14 (9), 4928-4937.
Shu-Jia Li, Hu-Jun Qian*, Zhong-Yuan Lu, "Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts", Physical Chemistry Chemical Physics, 2018, 20, 20996-21007.
Jing Xu, Feng-Chao Cui, Yao-hong Xue, Hong Liu*, Zhong-Yuan Lu*, "Simultaneous polymer chain growth with the coexistence of bulk and surface initiators: a computer simulation study", Physical Chemistry Chemical Physics, 2018, 20(35), 22576-22584.
Hong Liu, Huan-Yu Zhao, Florian Mueller-Plathe, Hu-Jun Qian, Zhao-Yan Sun, Zhong-Yuan Lu*, "Distribution of the number of polymer chains grafted on a nanoparticle prepared by grafting-to and grafting-from procedures", Macromolecules, 2018, 51(10), 3758-3766.
Yang Yang, Han-wen Pei, Guang-Dong Chen, Kyle Webb, L. J. Martinez-Miranda, Zhong-Yuan Lu*, Kun Liu*, Zhihong Nie*, "Liquid crystal phase transitions of bent colloidal rods", Science Advances, 2018, 4, eaas8829.
Kai-Xin Ren, Xiang-Meng Jia, Gui-Sheng Jiao, Tao Chen, Hu-Jun Qian*, Zhong-Yuan Lu, "Interfacial Properties and Hopping Diffusion of Small Nanoparticle in Polymer/Nanoparticle Composite with Attractive Interaction on Side Group", Polymers, 2018, 10, 598.
Xiang-Ze Zeng, Zhan-Wei Li*, Xiao-Yan Zheng, Li-Zhe Zhu, Zhao-Yan Sun, Zhong-Yuan Lu, Xu-Hui Huang*, "Improving the Productivity of Monodisperse Polyhedral Cages by Rational Design of Kinetic Self-assembly Pathways", Physical Chemistry Chemical Physics, 2018, 20, 10030-10037.
Sheng-Chun Yang, Hu-Jun Qian*, Zhong-Yuan Lu, "A New Theoretical Derivation of NFFT and Its Implementation on GPU", Applied and Computational Harmonic Analysis, 2018, 44(2), 273-293.
You-Liang Zhu, Deng Pan, Zhan-Wei Li, Hong Liu, Hu-Jun Qian, Yang Zhao, Zhong-Yuan Lu*, Zhao-Yan Sun, "Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST", Molecular Physics, 2018, 116, 1065-1077.
Jun-Bing Fan, Hong Liu, Yong-yang Song, Zhen Luo, Zhong-Yuan Lu*, Shutao Wang*, "Janus Particles Synthesis by Emulsion Interfacial Polymerization: Polystyrene as Seed or Beyond?", Macromolecules, 2018, 51(5), 1591-1597.
Dan Xu, Yao-Hong Xue, You-Liang Zhu, Zhong-Yuan Lu, Hong Liu*, "Kinetic step-growth polymerization: A dissipative particle dynamics simulation study", The Journal of Chemical Physics, 2018, 148 (2), 024901.
Ji-Yuan Xing, Zhong-Yuan Lu, Hong Liu*; Yao-Hong Xue, "The selectivity of nanoparticles for polydispersed ligand chains during the grafting-to process: a computer simulation study", Physical Chemistry Chemical Physics ,2018, 20(3), 2066-2074.
Lu-Hua Zhang, Wen-Cui Li, Hong Liu, Quan-Gao Wang, Lei Tang, Qing-Tao Hu, Wen-Jing Xu, Wei-Hong Qiao, Zhong-Yuan Lu and An-Hui Lu*, "Thermoregulated Phase-Transition Synthesis of Two-Dimensional Carbon Nanoplates Rich in sp2 Carbon and Unimodal Ultramicropores for Kinetic Gas Separation", ACIE, 2018, 57(6), 1632-1635.
Hui-Min Gao, Hong Liu, Hu-Jun Qian, Gui-Sheng Jiao, Zhong-Yuan Lu*, "Multiscale Simulations of Ligand Adsorption and Exchange on Gold Nanoparticles", Physical Chemistry Chemical Physics ,2018, 20(3), 1381-1394.
Tao Chen, Hu-Jun Qian*, Zhong-Yuan Lu, "Diffusion dynamics of nanoparticles in all-polymer nanocomposites", Chem. Phys. Lett., 2017, 687(1),96-100.
Jun-Bing Fan, Yongyang Song, Hong Liu, Zhongyuan Lu, Feilong Zhang, Hongliang Liu, Jingxin Meng, Lin Gu, Shutao Wang*, Lei Jiang, "A General Strategy to Synthesize Chemically and Topologically Anisotropic Janus Particles", Science Advances, 2017 3:e1603203.
Bo Zhang, Rui Shi, Weilin Duan, Zhonglong Luo, Zhong-Yuan Lu, Shuxun Cui*, "Direct Comparison between Chemisorption and Physisorption: A Study of Poly(ethylene glycol) by Means of Single-molecule Force Spectroscopy and Monte Carlo Simulations", RSC Adv., 2017 7:33883-33889.
Bo Cheng, Lu Qian, Hu-jun Qian, Zhong-Yuan Lu, Shuxun Cui*, "Effects of Stereo-regularity on the Single-chain Mechanics of Polylactic Acid and Its Implications on the Physical Properties of the Bulk Materials", Nanoscale., 2017,9, 14312-14316.
Ying Wang, Hanwen Pei, Yan Jia, Jianhua Liu, Zelun Li, Kelong Ai*, Zhongyuan Lu, Lehui Lu*, "Synergistic Tailoring of Electrostatic and Hydrophobic Interactions for Rapid and Specific Recognition of Lysophosphatidic Acid, JACS, 2017, 139, 11616-11621.
Haina Tan, Chunyang Yu, Yongfeng Zhou*, Zhongyuan Lu, 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.
Xiang-Meng Jia, Rui Shi, Gui-Sheng Jiao, Tao Chen, Hu-Jun Qian*, Zhong-Yuan Lu, “Temperature Effect on Interfacial Structure and Dynamics Properties in Polymer/Single-Chain Nanoparticle Composite”, Macromolecular Chemistry and Physics，2017, 218(16):1700029.
Rui Shi, Hu-Jun Qian* and Zhong-Yuan Lu, “Computer simulation study on the self-assembly of unimodal and bimodal polymer-grafted nanoparticles in a polymer melt”, Phys. Chem. Chem. Phys., 2017, 19(35):16524-16532.
Gui-Sheng Jiao, Hu-Jun Qian*, Zhong-Yuan Lu, “Temperature induced transition from acceleration to deceleration of the diffusion of polymers by soft nanoparticles in their composite”, Chem. Phys. Lett., 2017, 677, 152.
Hu-Jun Qian*, Ying Wang, Keiji Morokuma, “Quantum mechanical simulation reveals the role of cold helium atoms and the coexistence of bottom-up and top-down formation mechanisms of buckminsterfullerene from carbon vapor”, Carbon, 2017, 114, 635.
Han-Wen Pei, Xiao-Li Liu, Hong Liu*, You-Liang Zhu and Zhong-Yuan Lu. "Enhancement of surface nonwettability by grafting loops", Physical Chemistry Chemical Physics, 2017, 19(6):4710-4718.
Yao-Hong Xue, Wei Quan, Xiao-Li Liu, Cheng Han, Hua Li, Hong Liu*, "Dependence of Grafted Polymer Property on the Initiator Site Distribution in Surface-Initiated Polymerization: A Computer Simulation Study", Macromolecules ,2017, 50 (17), 6482-6488.
Di Xiang, Hong Liu, Lei Yang Jiaqi Zhu, Zhongyuan Lu, Ying Hou and Ming Yang*,"From Molecular-Level Organization to Nanoscale Positioning: Synergetic Ligand Effect on the Synthesis of Hybrid Nanostructures", Adv. Func. Mater.,2017, 27, 1703006.
Shan-Long Li, Ying-Li Zhang, Hong-Liu ,Chun-Yang Yu, Yong-Feng Zhou* ,De-Yue Yan, "Asymmetric Polymersomes from an Oil-in-Oil Emulsion: A Computer Simulation Study", Langmuir, 2017, 33 (38), 10084-10093.
Meng-Chi Sun, Bing-Yu Li, Yan-Chun Li, Yang-Dan Liu, Qi Liu, Hai-Lun Jiang, Zhong-Gui He, Yong-Shan Zhao*, Jin Sun*, “Experimental observations and dissipative particle dynamic simulations on microstructures of pH-sensitive polymer containing amorphous solid dispersions”, International Journal of Pharmaceutics, 2017, 517(1-2):185-195.
Yu Bao, Duo Xu, Lu Qian, Li Zhao, Zhong-Yuan Lu, Shuxun Cui*, “Revealing the Key Role of Water on the Biological Functions of Amylose and Natural Cellulose by Comparative Single-Molecule Studies”, Nanoscale, 2017, 9(10):3382-3385.
Jing-Chuan Song, Fei-Fei Xue, Xing-Xing Zhang, Zhong-Yuan Lu, Zhao-Yan Sun*, “Synthesis of yolk-shell mesoporous silica nanoparticles via a facile one-pot approach”, Chemical Communications, 2017, 53(26):3761-3764.
Jun Lu, Yi-Xin Chang, Ning-Ning Zhang, Ying Wei, Ai-Ju Li, Jia Tai, Yao Xue, Zhao-Yi Wang, Yang Yang, Li Zhao, Zhong-Yuan Lu, Kun Liu*, “Chiral Plasmonic Nanochains via the Self-Assembly of Gold Nanorods and Helical Glutathione Oligomers Facilitated by Cetyltrimethylammonium Bromide Micelles”, Acs Nano, 2017, 11(4):3463-3475.
2016:
Tao Chen, Hu-Jun Qian*, and Zhong-Yuan Lu, “Note: Chain length dependent nanoparticle diffusion in polymer melt: Effect of nanoparticle softness”, J. Chem. Phys. , 2016, 145, 106101.
Gui-Sheng Jiao, Yue Li, Hu-Jun Qian*, Zhong-Yuan Lu, “Computer simulation study of polydispersity effect on the phase behavior of short diblock copolymers”, Polymer ,2016, 96, 6.
Shu-Jia Li, Shi-Jie Xie, Yan-Chun Li,* Hu-Jun Qian, and Zhong-Yuan Lu, “Influence of molecular-weight polydispersity on the glass transition of polymers”, Phys. Rev. E, 2016, 93, 012613.
Sheng-Chun Yang, Yong-Lei Wang, Gui-Sheng Jiao, Hu-Jun Qian,* and Zhong-Yuan Lu, “Accelerating Electrostatic Interaction Calculations with Graphical Processing Units Based on New Developments of Ewald Method Using Non-Uniform Fast Fourier Transform”, J. Comp. Chem., 2016, 37, 378.
Yang Wang, Bao Li,* Hujun Qian, and Lixin Wu*, “Controlled Triol-Derivative Bonding and Decoration Transformation on Cu-Centered Anderson−Evans Polyoxometalates”, Inorg. Chem.,2016, 55, 4271.
Dan Xu, Hong Liu*, You-Liang Zhu, Zhong-Yuan Lu*, “Three-dimensional inverse design of nanopatterns with block copolymers and homopolymers”, Nanoscale, 2016, 8(9):5235-5244.
Qing-Zhi Zou, Zhan-Wei Li*, Zhong-Yuan Lu, Zhao-Yan Sun*, “Supracolloidal helices from soft Janus particles by tuning the particle softness”, Nanoscale, 2016, 8(7):4070-4076.
You-Liang Zhu, Zhong-Yuan Lu, Zhao-Yan Sun*, “The mechanism of the emergence of distinct overstretched DNA states”, Journal of Chemical Physics, 2016, 144(2):024901.
You-Liang Zhu, Zhong-Yuan Lu, Giuseppe Milano, An-Chang Shi, Zhao-Yan Sun*, “Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems”, Physical Chemistry Chemical Physics, 2016, 18(14):9799-9808.
Xiang-Ze Zeng, Bin Li, Qin Qiao, Li-Zhe Zhu, Zhong-Yuan Lu*, Xu-Hui Huang*, “Elucidating dominant pathways of the nano-particle self-assembly process”, Physical Chemistry Chemical Physics, 2016, 18(34):23494-23499.
Han-Wen Pei, Hong Liu*, You-Liang Zhu, Zhong-Yuan Lu, “Understanding the wettability of a hairy surface: effect of hair rigidity and topology”, Physical Chemistry Chemical Physics, 2016, 18(28):18767-18775.
Zhong-Long Luo, Bo Zhang, Hu-Jun Qian, Zhong-Yuan Lu, Shu-Xun Cui*, “Effect of the size of solvent molecules on the single-chain mechanics of poly(ethylene glycol): implications on a novel design of a molecular motor”, Nanoscale, 2016, 8(41): 17820-17827.
Xi Yang, Zhong-Yuan Lu*, “Control globular structure formation of a copolymer chain through inverse design”, Journal of Chemical Physics, 2016, 144(22):224902.
Hu-Jun Qian*, Gui-Sheng Jiao, Yan-Chun Li, Zhong-Yuan Lu, “A Mini Review of the Dissipative Particle Dynamics Study of the Polydispersity Effect on the Phase Behavior of Block Copolymers”, Acta Polymerica Sinica, 2016, (8):1011-1020.
Lin Ai, Yan-Chun Li, Zhen-Nan Wu, Jia-Le Liu, Yu Gao, Yi Liu, Zhong-Yuan Lu, Hao Zhang*, Bai Yang, “Photoinduced Conversion of Cu Nanoclusters Self-Assembly Architectures from Ribbons to Spheres”, Journal of Physical Chemistry C, 2016, 120(42):24427-24436.
Xiang Luo, Shi-Jie Xie, Wei Huang*, Bo-Na Dai, Zhong-Yuan Lu*, De-Yue Yan, “Effect of branching architecture on glass transition behavior of hyperbranched copolystyrenes: the experiment and simulation studies”, Chinese Journal of Polymer Science, 2016, 34(1):77-87.
Hong Liu*, You-Liang Zhu, Zhong-Yuan Lu, Florian Muller-Plathe, “Chain Growth Algorithm in Coarse-Grained Simulations”, Journal of Computational Chemistry, 2016, 37(30):2634-2646.
Zhan-Wei Li, You-Liang Zhu, Zhong-Yuan Lu, Zhao-Yan Sun*, “A versatile model for soft patchy particles with various patch arrangements”, Soft Matter, 2016, 12(3):741-749.
2015:
Tao Chen, Hu-Jun Qian,* You-Liang Zhu, and Zhong-Yuan Lu, “Structure and Dynamics Properties at Interphase Region in the Composite of Polystyrene and Cross-Linked Polystyrene Soft Nanoparticle”, Macromolecules, 2015, 48, 2751.
H. P. Xiang, H. J. Qian, Z. Y. Lu, M. Z. Rong* and M. Q. Zhang*, “Crack healing and reclaiming of vulcanized rubber by triggering the rearrangement of inherent sulfur crosslinked networks”, Green Chem. , 2015, 17, 4315.
Dan Li, Xiangmeng Jia, Xiao Cao, Tianyang Xu, Haolong Li,* Hu-Jun Qian,* and Lixin Wu*, “Controllable Nanostructure Formation through Enthalpy-Driven Assembly of Polyoxometalate Clusters and Block Copolymers”, Macromolecules, 2015, 48, 4104.
Shi-Jie Xie, Hu-Jun Qian, Zhong-Yuan Lu*, “Hard and soft confinement effects on the glass transition of polymers confined to nanopores”, Polymer, 2015, 56, 545.
Shi-Jie Xie, Hu-Jun Qian, Zhong-Yuan Lu*, “The glass transition of polymers with different side-chain stiffness confined in freestanding thin films”, J. Chem. Phys., 2015, 142, 074902.
Yan-Chun Li*, Yang Li, “Computer Simulation Study on the Molecular Design and the Self-Assembly Process of Au-Nanoparticle and Polymer Composite System”, Progress in Chemistry, 2015, 27(7): 848-852.
Zhen-Nan Wu, Jia-Le Liu, Yan-Chun Li, Zi-Yi Cheng, Ting-Ting Li, Hao Zhang*, Zhong-Yuan Lu, Bai Yang, “Self-Assembly of Nanoclusters into Mono-, Few-, and Multilayered Sheets via Dipole-Induced Asymmetric van der Waals Attraction”, ACS Nano, 2015, 9(6): 6315-6323.
Wei Wang, Yan-Chun Li, Zhong-Yuan Lu*, “Coil to Globule Transition of Homo- and Block-copolymer with Different Topological Constraint and Chain Stiffness”, Science China Chemistry, 2015, 58(9): 1471-1477.
Bao, Y, Qian, HJ, Lu, ZY, Cui, SX, “Revealing the Hydrophobicity of Natural Cellulose by Single-Molecule Experiments”, Macromolecules, 2015, 48:3685.
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.
Jing-Chuan Song, Fei-Fei Xue, Zhong-Yuan Lu, Zhao-Yan Sun*, “Controllable synthesis of hollow mesoporous silica particles by a facile one-pot sol-gel method”, Chemical Communications, 2015, 51:10517-10520.