（*Corresponding author; #Co-first author）
2026年：
38. Weiyuan Wen, Yucheng Chen, Zheng Bo*, Zhu Liu*, Single-Atom Capacitance Engineering via Orbital Hybridization in Vanadium-Nitrogen Coordinated Graphene: A DFT-Driven Paradigm for Sodium-Ion Supercapacitors, submitted
37. Huiyang Fan, Zhengyang Mei, Huihong Wang, Jianhua Yan, Zheng Bo*, Zhu Liu*, Interpretable Machine Learning Reveals Low-Temperature Solvation Regulation Mechanisms in Binary-Solvent Lithium-Ion Battery Electrolytes via Free Energy and Molecular Topology Descriptors, submitted
2025年：
36. Lei Li#, Huihong Wang#, Zhu Liu*, Tuning Anion Chemistry for Enhanced Sodium-Ion Intercalation in MXene Anodes: The Role of Ion Speciation and Confined Water, Journal of Energy Storage, 2025, DOI: https://doi.org/10.1016/j.est.2025.120095
原文链接：https://doi.org/10.1016/j.est.2025.120095
35. Huiyang Fan, Lei Li, Huihong Wang, Zhengyang Mei, Zheng Bo*, Zhu Liu*, Bridging Scales and Paradigms: A Perspective from Atomistic Simulation to AI-Enhanced Modeling of Sodium-Ion Capacitors, Physical Chemistry Chemical Physics, 2025, 27, 25767-25788.
原文链接：https://doi.org/10.1039/D5CP03816B
34. Huiyang Fan, Zhengyang Mei, Jianhua Yan, Zheng Bo*, Zhu Liu*, Interpretable Machine Learning Framework for Designing High Ionic Conductivity in Low-Temperature Lithium-Ion Battery Electrolytes, Materials Genome Engineering Advances, 2025, e70032.
原文链接：https://doi.org/10.1002/mgea.70032
33. Rui Wang, Zheng Bo, Zifeng Lin, Yujie Chen, Yajing Song, Zhu Liu, Guang Yang, Suya Liu, Jun Liu, Guojie Zhang, Jianhua Yan, Kefa Cen, Qian Yu, Kostya Ken Ostrikov, Boosting Energy Density of MXenes: Atomically-Resolved Ion Polar Rotation within Electrolyte-Specific-Width Interlayers, Electrochemistry Communications, 2025, 176, 107959.
原文链接：https://doi.org/10.1016/j.elecom.2025.107959
32. Xu Li, Hongwei Pan, Guijie Yin, Yang Xiang, Xitao Lin, Zhu Liu, Yinzhu Jiang, Qun Hui, Xuan Zhang, Maowen Xu, Achieving Multifunction MOFs/polymer Composite Solid Electrolytes by Functional Molecule Encapsulation in MOFs, Inorganic Chemistry Frontier, 2025, 12, 4438-4448
原文链接：https://doi.org/10.1039/D5QI00052A
31. Lei Li, Huihong Wang, Zhu Liu*, Surface Charge-Driven Sodium-Ion Migration and Secondary Desolvation in MXene Nanoconfinement, Physical Chemistry Chemical Physics, 2025, 27, 9599-9606
原文链接：https://doi.org/10.1039/D5CP01031D
30. Bing Zhang, Wei Liu, Zhu Liu, Di Li, Hongbin Yang, Chuntian Qiu, Yang Fan, Yinghua Xu, Jie Ding, Lei Yu, Bin Liu, Chenliang Su, Scalable Highly Efficient Electrochemical Bromination of Arenes with Faradaic Efficiencies Greater Than 90%, Nature Communications, 2025, 16, 3052
原文链接：https://doi.org/10.1038/s41467-025-57329-0
29. Lei Li, Ran Jia*, Zhu Liu*, Novel 2D Tetrafluorocubane Network with Counter-Intuitive Fluorine-Induced Water Transport Mechanism, Separation and Purification Technology, 2025, 365, 132580
原文链接：https://doi.org/10.1016/j.seppur.2025.132580
28. Xiang Yang, Ning Yu, Jianbo Li, Huixiang Xu, Shuang Chen, Yufan Xia, Zhen Luo, Xu Li, Zhu Liu, Maowen Xu, Yinzhu Jiang, Xuan Zhang, Carving Metal-Organic-Framework Glass Based Solid-State Electrolyte Via a Top-Down Strategy for Lithium-Metal Battery, Angewandte Chemie, 2025, 64, e202424288
原文链接：https://doi.org/10.1002/ange.202424288
27. Wanqing Sun, Jilei Xu*, Lei Li, Zhu Liu*, Zuoyi Xiao*, Qingda An, Jiahui Huang, Production of 5,5′(oxy-bis(methylene)) bis-2-furfural from 5-hydroxymethylfurfural through the Hydrogen-Bonding Catalysis of Ionic Liquids, Molecular Catalysis, 2025, 573, 114842
原文链接：https://doi.org/10.1016/j.mcat.2025.114842
2024年：
26. Huiyang Fan, Yucheng Chen, Zheng Bo*, Zhu Liu*, Impact of Potential on the Energy Storage Mechanism in Chalcogen and Halgen Surface Functionalized MXenes: Insights from the Grand Canonical Fixed Potential Method, Journal of Physical Chemistry C, 2024, 128, 14034-14045
原文链接：https://doi.org/10.1021/acs.jpcc.4c03432
25. Zhu Liu*, How Molecular Orientation Affects the Static Permittivity Profile of the Polar and Nonpolar Liquid-Liquid Interface, Langmuir, 2024, 40, 15092-15098
原文链接：https://doi.org/10.1021/acs.langmuir.4c01424
24. Lei Li, Zhu Liu*, Effect of Temperature on Surfactant Adsorption at the Liquid-Liquid Interface: Insights from Molecular Dynamics Simulations, Journal of Molecular Liquids, 2024, 409, 125335
原文链接：https://doi.org/10.1016/j.molliq.2024.125335
23. Zongmiao Li#, Zhu Liu#, Shiju Li, Di Li, Jiale Mao, Rong Zhou, Chuntian Qiu, Bing Zhang, Yingying Lu, Modulating the Localized Electronic Distribution of Cu Species during Reconstruction for Enhanced Electrochemical CO2 Reduction to C2+ Products, Journal of Materials Chemistry A, 2024, 12, 15082-15089 (HOT Papers, Co-First Author)
原文链接：https://doi.org/10.1039/D4TA01184H
22. Zheng Bo, Yucheng Chen, Qian Yu, Jianhua Yan, Kefa Cen, Zhu Liu*, Unveiling the Energy Storage Mechanism of MXenes under the Acidic Condition through Transitions of Surface Functionalizations, Journal of Physical Chemistry C, 2024, 128, 2352-2361
原文链接：https://doi.org/10.1021/acs.jpcc.3c06956
21. Huiwen Wan, Rui Wang, Huiyang Fan, Hongbo Gao, Yucheng Chen, Zhu Liu*, Influence of Ion Size on the Charge Storage Mechanism of MXenes: A Combination of Experimental and Computational Study, Waste Disposal & Sustainable Energy, 2024, 6, 163-171 (Cover Art)
原文链接：https://doi.org/10.1007/s42768-023-00188-6
20. Lei Li, Zhu Liu*, The Role of the Interface on Surfactant Transport to Crude Oil-Water Liquid-Liquid Interface, Journal of Molecular Liquids, 2024, 395, 123849
原文链接：https://doi.org/10.1016/j.molliq.2023.123849
19. Zheng Bo, Weiyuan Wen, Yucheng Chen, Xinzheng Guo, Huachao Yang, Jianhua Yan, Kefa Cen, Zhu Liu*, Effect of Nitrogen and Transition-metal Co-doping on Quantum Capacitance Enhancement of Graphene as Supercapacitor Electrodes: A Density Functional Theory Study, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 680,132686
原文链接：https://doi.org/10.1016/j.colsurfa.2023.132686
18. Seoungwoo Byun#, Zhu Liu#, Dong Ok Shin#, Kyuman Kim#, Jaecheol Choi, Youngjun Roh, Dahee Jin, Seungwon Jung, Kyung-Geun Kim, Young-Gi Lee, Stefan Ringe, Yong Min Lee, Alkali Metal Ion Substituted Carboxymethyl Cellulose as Anode Polymeric Binders for Rapidly Chargeable Lithium-Ion Batteries, Energy & Environmental Materials, 2024, 7, e12509 (Co-First Author)
原文链接：https://doi.org/10.1002/eem2.12509
2023年：
17. Zhigao Zhu, Zhu Liu, Guangming Tan, Junwen Qi, Yujun Zhou, Jiansheng Li, Interlayered Interface of a Thin Film Composite Janus Membrane for Sieving Volatile Substances in Membrane Distillation, Environmental Science & Technology, 2023, 57, 7612-7623
原文链接：https://doi.org/10.1021/acs.est.3c00093
2022年：
16. Kshirodra Kumar Patra#, Zhu Liu#, Hojeong Lee#, Seungwon Hong, Hakhyeon Song, Hafiz Ghulam Abbas, Youngkook Kwon, Stefan Ringe, Jihun Oh , Boosting Electrochemical CO2 Reduction to Methane via Tuning Oxygen Vacancy Concentration and Surface Termination on a Copper/Ceria Catalyst, ACS Catalysis, 2022, 12, 10973-10983 (Co-First Author)
原文链接：https://doi.org/10.1021/acscatal.2c02669
15. Zheng Bo, Meiqi Zhou, Shiyuan Zhou, Yajing Song, Zhu Liu, Honggang Liao, Huachao Yang, Jianhua Yan, Kefa Cen, Xiulin Fan, Qian Yu, Kostya (Ken) Ostrikov, Ju Li, Controlling Interfacial Structural Evolution in Aqueous Electrolyte via Anti-Electrolytic Zwitterionic Waterproofing, Advanced Functional Materials, 2022, 32, 2207140.
原文链接： https://doi.org/10.1002/adfm.202207140
14. Mengxiang Su, Huachao Yang, Zhu Liu, Erka Wu, Xia Chen, Zheng Bo, Liming Dai, Kostya (Ken) Ostrikov, Re-carbon, Up-carbon, De-carbon: Plasma-Electrified Roll-to-Roll Cleaner Production of Vertical Graphenes and Syngas from Greenhouse Gas Mixes, Carbon, 2022, 197, 301-310.
原文链接：https://doi.org/10.1016/j.carbon.2022.06.024
Before ZJU-HIC:
13. Xiaoshan Liang, Lisha Wang, Tiancheng Wen, Huijuan Liu, Jian Zhang, Zhu Liu, Chengzhang Zhu, Chao Long, Mesoporous Amorphous α-Fe2O3 with Abundant Oxygen Vacancies and Acid sites for Ozone Decomposition, Science of the Total Environment, 2022, 804, 150161.
原文链接：https://doi.org/10.1016/j.scitotenv.2021.150161
12. Bo Peng, Zhu Liu, Yi Jiang, Aggregation of DNA-Grafted Nanoparticles in Water: Critical Role of Sequence-Dependent Conformation of DNA Coating, Journal of Physical Chemistry B, 2022, 126, 847-857.
原文链接：https://doi.org/10.1021/acs.jpcb.1c09450
11. Chao Song, Qiuxuan Wu, Jie Sun, Jiazhang Chen, Xiaoxiang Wang, Longxiang Fang, Zhu Liu, Xiangbao Shan, Yuting Yin, Rui Zhang, In silico evaluation of interactions between antibiotics in aquaculture and nuclear hormone receptors, Aquaculture Environment Interactions, 2021, 13, 389-397.
原文链接：https://doi.org/10.3354/aei00414
10. Srikanth Nayak, Raju R. Kumal, Zhu Liu, Baofu Qiao, Aurora E. Clark, and Ahmet Uysal, Origins of Clustering of Metalate-Extractant Complexes in Liquid-Liquid Extraction, ACS Applied Materials & Interfaces, 2021, 13, 24194-24206, (Supplementary Cover).
原文链接：https://doi.org/10.1021/acsami.0c23158
9. Zhu Liu*, Aurora Clark*, An Octanol Hinge Opens the Door to Water Transport, Chemical Science, 2021, 12, 2294-2303
原文链接：https://doi.org/10.1039/D0SC04782A
8. Enrique Alvarado#, Zhu Liu#, Michael Sevis, Bala Krishnamoorthy, Aurora Clark, A Geometric Measure Theory Approach to Identify Complex Structural Features of Soft Matter Surfaces, Journal of Chemical Theory and Computation, 2020, 16, 4579–4587 (Co-First Author, Supplementary Cover)
原文链接：https://doi.org/10.1021/acs.jctc.0c00260
7. Nitesh Kumar, Michael J. Sevis, Zhu Liu, Aurora E. Clark, Competitive Interactions at Electrolyte/Octanol interfaces - A Molecular Perspective, Journal of Physical Chemistry C, 2020, 124, 10924–10934 (Supplementary Cover).
原文链接：https://doi.org/10.1021/acs.jpcc.0c00302
6. Aurora E. Clark, Michael J. Sevis, Zhu Liu, E. Martinez-Baez, et al., Solvent Extraction Through the Lens of Advanced Modeling and Simulation, Ion Exchange and Solvent Extraction, 2019, Chapter 5, Vol. 23, 147-218, CRC Press
5. Zhu Liu, Thomas Stecher, Harhald Oberhofer, Karsten Reuter, Christoph Scheurer, Response Properties at Dynamic Water/DCE Liquid-Liquid Interface, Molecular Physics, 2018, 116, 3409-3416. (Invited Paper for Daan Frenkel Special Issue)
原文链接：https://doi.org/10.1080/00268976.2018.1504132
4. Rui Zhang, Xiaoxiang Wang, Lei Zhou, Zhu Liu, The Impact of Dissolved Oxygen on Sulfate Radical-Induced Oxidation of Organic Micro-Pollutants: A Theoretical Study, Water Research, 2018, 135, 144-154.
原文链接：https://doi.org/10.1016/j.watres.2018.02.028
3. Zhu Liu, Jakob Timmermann, Karsten Reuter, Christoph Scheurer, Benchmark and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons, Journal of Physical Chemistry B, 2018, 122, 770-779. (Highlighted as ACS Editor's Choice Article and invited online presentation for JPCB)
原文链接：https://doi.org/10.1021/acs.jpcb.7b06709
pubs.acs.org/doi/suppl/10.1021/acs.jpcb.7b06709/suppl_file/jp7b06709_liveslides.mp4
2. Zhu Liu, Jiannan Liu, Mengying Xiao, Rong Wang, Yenglong Chen, Conformation-Dependent Translocation of a Star Polymer through a Nanochannel, Biomicrofluidics, 2014, 8, 054107
原文链接：https://doi.org/10.1063/1.4893637
1. Zhu Liu, Zhibin Jiang, Hong Yang, Shuming Bai, Rong Wang, Gi Xue, Crowding Effect Induced Phase Transition of Amphiphilic Diblock Copolymer in Solution, Chinese Journal of Polymer Science, 2013, 31, 1491-1500