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Zhenzhen Wang, Huan Meng, Xuejiao J. Gao, Jia-Jia Zheng, Xingfa Gao*, Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model, npj Comput. Mater. 2023, 9, 59. https://doi.org/10.1038/s41524-023-01008-5.
Xiaomei Shen, Zhenzhen Wang, Xuejiao J. Gao, Xingfa Gao*, Reaction Mechanisms and Kinetics of Nanozymes: Insights from Theory and Computation, Advanced Materials, 2023, in press. Invited Review. https://doi.org/10.1002/adma.202211151
Xuejiao J. Gao, Jun Yan, Jia-Jia Zheng, Shengliang Zhong, Xingfa Gao*，Clear-Box Machine Learning for Virtual Screening of 2D Nanozymes to Target Tumor Hydrogen Peroxide，Adv. Healthcare Mater. 2023, 12, 2202925. https://doi.org/10.1002/adhm.202202925
Qiao-Zhi Li, Huizhen Fan, Zhenzhen Wang, Jia-Jia Zheng, Kelong Fan, Xiyun Yan, and Xingfa Gao*，Mechanism and Kinetics-Guided Discovery of Nanometal Scissors to Cut Phosphoester Bonds，ACS Catal. 2023, 13, 504–514. https://pubs.acs.org/doi/10.1021/acscatal.2c05094
Wenhui Gao, Jiuyang He, Lei Chen, Xiangqin Meng, Yana Ma, Liangliang Cheng, Kangsheng Tu, Xingfa Gao, Cui Liu*, Mingzhen Zhang*, Kelong Fan*, Dai-Wen Pang* & Xiyun Yan*, Deciphering the catalytic mechanism of superoxide dismutase activity of carbon dot nanozyme, Nature Communications, 2023, 14, 160. https://doi.org/10.1038/s41467-023-35828-2
Yusen Li, Xi Su, Wenhao Zheng, Jia-Jia Zheng, Linshuo Guo, Mischa Bonn, Xingfa Gao, Hai I. Wang, Long Chen*, Targeted Synthesis of Isomeric Naphthalene-Based 2D Kagome Covalent Organic Frameworks, Angew. Chem. Int. Ed. 2023, in press, https://doi.org/10.1002/anie.202216795
Peng Li, Xuejiao J. Gao*, and Xingfa Gao*, Theoretical Investigation on the Oxidoreductase-Mimicking Activity of Carbon-Based Nanozyme, in "Nanozymes: Design, Synthesis, and Applications", Chapter 3pp 67-89. https://pubs.acs.org/doi/10.1021/bk-2022-1422.ch003
Liang, H.-W.; Jia, T.; Wang, Z.-Z.; Wang, J.-Q.; Hou, D.-Y.; Wang, L.; Gao, X.*; Sun, H.-L.*; Wang, H.*, Anti-solvatochromic and highly emissive twisted D–A structure with intramolecular hydrogen bond. Materials Chemistry Frontiers 2022, 6 (4), 512-518. https://doi.org/10.1039/D1QM01530C
Quan Wang, Chunyu Li, Xiaoyu Wang, Jun Pu, Shuo Zhang, Like Liang, Lina Chen, Ronghua Liu, Wenbin Zuo, Huigang Zhang, Yanhong Tao, Xingfa Gao, and Hui Wei*, eg Occupancy as a Predictive Descriptor for Spinel Oxide Nanozymes, Nano Lett. 2022, 22, 24, 10003–10009. https://doi.org/10.1021/acs.nanolett.2c03598
Gao, M.; Liu, X.; Wang, Z.; Wang, H.; Asset, T.; Wu, D.; Jiang, J.; Xie, Q.; Xu, S.; Cai, X.; Li, J.; Wang, W.; Zheng, H.; Gao, X.; Tarasenko, N.; Rotonnelli, B.; Gallet, J.-J.; Jaouen, F.; Li, R.*, Engineering catalytic dephosphorylation reaction for endotoxin inactivation. Nano Today 2022, 44, 101456. https://doi.org/10.1016/j.nantod.2022.101456
He, Z.; Ye, F.; Zhang, C.; Fan, J.; Du, Z.; Zhao, W.; Yuan, Q.; Niu, W.; Gao, F.; He, B.; Cao, P.; Zhao, L.; Gao, X.; Gao, X.; Sun, B.; Dong, Y.; Zhao, J.; Qi, J.; Liang, X.-J.*; Gao, X.*, A comparison of Remdesivir versus gold cluster in COVID-19 animal model: A better therapeutic outcome of gold cluster. Nano Today 2022, 44, 101468. https://doi.org/10.1016/j.nantod.2022.101468
Li, J.; Gao, X.; Wang, Y.; Xia, T.; Zhao, Y.; Meng, H.*, Precision design of engineered nanomaterials to guide immune systems for disease treatment. Matter 2022, 5 (4), 1162-1191. https://doi.org/10.1016/j.matt.2022.03.005.
Ma, C.-B.; Xu, Y.; Wu, L.; Wang, Q.; Zheng, J.-J.; Ren, G.; Wang, X.; Gao, X.; Zhou, M.*; Wang, M.*; Wei, H.*, Guided Synthesis of a Mo/Zn Dual Single-Atom Nanozyme with Synergistic Effect and Peroxidase-like Activity. Angewandte Chemie International Edition 2022, 61 (25), e202116170. https://doi.org/10.1002/anie.202116170
Wang, Z.; Wu, J.; Zheng, J. J.; Shen, X.; Yan, L.; Wei, H.; Gao, X.*; Zhao, Y., Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening. Nature Communications 2021, 12 (1), 6866. https://www.nature.com/articles/s41467-021-27194-8
Wu, J.; Wang, Z.; Jin, X.; Zhang, S.; Li, T.; Zhang, Y.; Xing, H.; Yu, Y.; Zhang, H.; Gao, X.*; Wei, H.*, Hammett Relationship in Oxidase-Mimicking Metal-Organic Frameworks Revealed through a Protein-Engineering-Inspired Strategy. Advanced Materials 2021, 33 (3), e2005024. https://onlinelibrary.wiley.com/doi/10.1002/adma.202005024
Wei, Y.; Gao, X.; Zhao, F.; Baimanov, D.; Cong, Y.; Jiang, Y.; Hameed, S.; Ouyang, Y.; Gao, X.*; Lin, X.*; Wang, L.*, Induced Autophagy of Macrophages and the Regulation of Inflammatory Effects by Perovskite Nanomaterial LaNiO3. Frontiers in Immunology 2021, 12, 676773. https://www.frontiersin.org/articles/10.3389/fimmu.2021.676773/full
Chen, Y.; Shen, X.; Carmona, U.; Yang, F.; Gao, X.*; Knez, M.*; Zhang, L.*; Qin, Y., Control of Stepwise Hg2+ Reduction on Gold to Selectively Tune its Peroxidase and Catalase‐Like Activities and the Mechanism. Advanced Materials Interfaces 2021, 8 (11), 2100086. https://onlinelibrary.wiley.com/doi/10.1002/admi.202100086
Wang, Z.; Shen, X.; Gao, X.*, Density Functional Theory Mechanistic Insight into the Peroxidase- and Oxidase-like Activities of Nanoceria. The Journal of Physical Chemistry C 2021, 125 (42), 23098-23104. https://pubs.acs.org/doi/10.1021/acs.jpcc.1c04878
Li, C.; Li, P.; Li, L.; Wang, D.; Gao, X.*; Gao, X. J.*, A GGA + U Investigation into the Effects of Cations on the Electromagnetic Properties of Transition Metal Spinels. RSC Advances 2021, 11 (35), 21851-21856. https://pubs.rsc.org/en/content/articlelanding/2021/ra/d1ra03621a#!
Chitumalla, R. K.; Kim, K.; Gao, X.*; Jang, J.*, A density functional theory study on the underwater adhesion of catechol onto a graphite surface. Physical Chemistry Chemical Physics 2021, 23 (2), 1031-1037. https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05623e
Meng, X.; Li, D.; Chen, L.; He, H.; Wang, Q.; Hong, C.; He, J.; Gao, X.; Yang, Y.; Jiang, B.; Nie, G.*; Yan, X.*; Gao, L.*; Fan, K.*, High-Performance Self-Cascade Pyrite Nanozymes for Apoptosis-Ferroptosis Synergistic Tumor Therapy. ACS Nano 2021, 15 (3), 5735-5751. https://pubs.acs.org/doi/10.1021/acsnano.1c01248+
Zhang, R.; Chen, L.; Liang, Q.; Xi, J.; Zhao, H.; Jin, Y.; Gao, X.; Yan, X.*; Gao, L.*; Fan, K.*, Unveiling the active sites on ferrihydrite with apparent catalase-like activity for potentiating radiotherapy. Nano Today 2021, 41, 101317. https://www.sciencedirect.com/science/article/pii/S1748013221002425
Zhou, X.; You, M.; Wang, F.; Wang, Z.; Gao, X.; Jing, C.; Liu, J.; Guo, M.; Li, J.; Luo, A.*; Liu, H.*; Liu, Z.*; Chen, C.*, Multifunctional Graphdiyne-Cerium Oxide Nanozymes Facilitate MicroRNA Delivery and Attenuate Tumor Hypoxia for Highly Efficient Radiotherapy of Esophageal Cancer. Advanced Materials 2021, 33 (24), e2100556. https://onlinelibrary.wiley.com/doi/full/10.1002/adma.202100556
Yao, H.; Yao, H.; Huang, H.; Zhang, L.; Cui, R.; Guo, X.; Cheng, H.; Li, Y.; Li, X.*; Gao, X.; Zhao, L.*; Sun, B.*, Carbon phase adjustment by multi-configuration ligand in endohedral metallofullerene derivatives Gd@C82(morpholine)7 under high pressure. Nano Today 2021, 37, 101079. https://www.sciencedirect.com/science/article/pii/S1748013221000049
Shen, X.; Wang, Z.; Gao, X.*; Zhao, Y., Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics. ACS Catalysis 2020, 10 (21), 12657-12665. https://pubs.acs.org/doi/10.1021/acscatal.0c03426
Gao, M.; Wang, Z.; Zheng, H.; Wang, L.; Xu, S.; Liu, X.; Li, W.; Pan, Y.; Wang, W.; Cai, X.; Wu, R.; Gao, X.*; Li, R.*, Two-Dimensional Tin Selenide (SnSe) Nanosheets Capable of Mimicking Key Dehydrogenases in Cellular Metabolism. Angewandte Chemie International Edition 2020, 59 (9), 3618-3623. https://onlinelibrary.wiley.com/doi/10.1002/anie.201913035
Liu, J.; Wang, L.; Shen, X.; Gao, X.*; Chen, Y.; Liu, H.*; Liu, Y.; Yin, D.; Liu, Y.; Xu, W.; Cai, R.; You, M.; Guo, M.; Wang, Y.; Li, J.; Li, Y.; Chen, C.*, Graphdiyne-templated palladium-nanoparticle assembly as a robust oxygen generator to attenuate tumor hypoxia. Nano Today 2020, 34, 100907. https://www.sciencedirect.com/science/article/pii/S1748013220300761
Wang, X.; Gao, X.*, Substituent Effects on Electronic Structures and Peroxidase-Mimicking Activities of Graphyne and Palladium-Doped Graphyne: A Computational Study. The Journal of Physical Chemistry C 2020, 124 (18), 9917-9923. https://pubs.acs.org/doi/10.1021/acs.jpcc.0c00542
李玲丽，高兴发*, sp2 碳分子 π电子构型和富勒醇结构模型. 化学通报 2020, 83 (4), 356-359. http://www.hxtb.org/ch/reader/view_abstract.aspx?file_no=20191220002&flag=1
Wang, D.; Song, X.; Li, P.; Gao, X. J.*; Gao, X., Origins of the peroxidase mimicking activities of graphene oxide from first principles. Journal of Materials Chemistry B 2020. 8 (39), 9028-9034. https://pubs.rsc.org/en/content/articlelanding/2020/tb/d0tb01765e
Song, X.; Wang, D.; Gao, X. J.*; Gao, X., Clar model modified for nanographenes. Chemical Physics Letters 2020, 750, 137487. https://www.sciencedirect.com/science/article/pii/S0009261420304024
Pei-Pei Yang, K. Z., Ping-Ping He, Yu Fan, Xuejiao J. Gao, Xingfa Gao, Zi-Ming Chen, Da-Yong Hou1, Yuan Li1, Yu Yi, Dong-Bing Cheng, Jing-Ping Zhang, Linqi Shi, Xian-Zheng Zhang, Lei Wang*, Hao Wang*, A Biomimetic Platelet Based on Assembling Peptides Initiates Artificial Coagulation. Science Advances 2020, 6. eaaz4107 https://www.science.org/doi/10.1126/sciadv.aaz4107
Liang, Q.; Xi, J.; Gao, X. J.; Zhang, R.; Yang, Y.; Gao, X.; Yan, X.*; Gao, L.*; Fan, K.*, A metal-free nanozyme-activated prodrug strategy for targeted tumor catalytic therapy. Nano Today 2020, 35, 100935. https://www.sciencedirect.com/science/article/pii/S1748013220301043
Fu, X.; Wang, D.; Song, X.; Gao, X.; Jang, J.*; Gao, X. J.*, Boron-based metallocene-like molecules and nanowires: A computational study. Chemical Physics Letters 2020, 747, 137336. https://www.sciencedirect.com/science/article/pii/S0009261420302517
Cheng, Y.; Kong, X.; Chang, Y.; Feng, Y.; Zheng, R.; Wu, X.; Xu, K.; Gao, X.; Zhang, H.*, Spatiotemporally Synchronous Oxygen Self-Supply and Reactive Oxygen Species Production on Z-Scheme Heterostructures for Hypoxic Tumor Therapy. Advanced Materials 2020, 32 (11), e1908109. https://onlinelibrary.wiley.com/doi/10.1002/adma.201908109
Wang, Z.; Shen, X.; Gao, X.*; Zhao, Y., Simultaneous enzyme mimicking and chemical reduction mechanisms for nanoceria as a bio-antioxidant: a catalytic model bridging computations and experiments for nanozymes. Nanoscale 2019, 11 (28), 13289-13299. https://pubs.rsc.org/en/content/articlelanding/2019/NR/C9NR03473K
Liu, J.; Shen, X.; Baimanov, D.; Wang, L.; Xiao, Y.; Liu, H.; Li, Y.; Gao, X.*; Zhao, Y.; Chen, C.*, Immobilized Ferrous Ion and Glucose Oxidase on Graphdiyne and Its Application on One-Step Glucose Detection. ACS Applied Materials & Interfaces 2019, 11 (3), 2647-2654. https://pubs.acs.org/doi/10.1021/acsami.8b03118
Wang, X.; Gao, X. J.; Qin, L.; Wang, C.; Song, L.; Zhou, Y. N.; Zhu, G.; Cao, W.; Lin, S.; Zhou, L.; Wang, K.; Zhang, H.; Jin, Z.; Wang, P.; Gao, X.; Wei, H.*, eg occupancy as an effective descriptor for the catalytic activity of perovskite oxide-based peroxidase mimics. Nature Communications 2019, 10 (1), 704. https://www.nature.com/articles/s41467-019-08657-5
Kong, X. P.; Shen, X.; Jang, J.*; Gao, X.*, Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus. Journal of Physical Chemistry Letters 2018, 9 (5), 947-953. https://pubs.acs.org/doi/10.1021/acs.jpclett.8b00128
Hu, Y.; Gao, X. J.; Zhu, Y.; Muhammad, F.; Tan, S.; Cao, W.; Lin, S.; Jin, Z.; Gao, X.*; Wei, H.*, Nitrogen-Doped Carbon Nanomaterials as Highly Active and Specific Peroxidase Mimics. Chemistry of Materials 2018, 30 (18), 6431-6439. https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.8b02726
Li, C.; Gao, X. J.; Yao, H.; Huang, H.; Cui, R.; Guo, X.; Zhang, L.; Liu, B.; Xu, B.; Shi, W.; Dong, J.; Feng, L.*; Gao, X.*; Sun, B.*, Highly delocalized endohedral metal in Gd@C2v(9)-C82 metallofullerenes co-crystallized with α-S8. Nano Research 2018, 11 (4), 2277-2284. https://link.springer.com/article/10.1007/s12274-017-1849-z
Xiaomei Shen, X. G., Xingfa Gao*, Theoretical Studies on The Mechanisms of The Enzyme-like Activities of Precious-metal and Carbon Nanomaterials. Progress in Biochemistry and Biophysics 2018, 45 (2), 204-217. https://en.cnki.com.cn/Article_en/CJFDTotal-SHSW201802008.htm
Chen, W. H.; Gao, X. J.*; Gao, X.*, Methanol-Assisted Phthalimide Ring Opening: Concerted or Stepwise Mechanism? The Journal of Physical Chemistry A 2018, 122 (12), 3115-3119. https://pubs.acs.org/doi/10.1021/acs.jpca.7b11347
Wang, Z.; Gao, X.*; Zhao, Y.*, Mechanisms of Antioxidant Activities of Fullerenols from First-Principles Calculation. The Journal of Physical Chemistry A 2018, 122 (41), 8183-8190. https://pubs.acs.org/doi/10.1021/acs.jpca.8b06340
Liu, H.; Gao, X.*; Zhao, Y., Boron and Nitrogen Co-Doping of Graphynes without Inducing Empty or Doubly Filled States in π-Conjugated Systems. The Journal of Physical Chemistry C 2018, 123 (1), 625-630. https://pubs.acs.org/doi/10.1021/acs.jpcc.8b10684
Sannyal, A.; Zhang, Z.; Gao, X.*; Jang, J.*, Two-dimensional sheet of germanium selenide as an anode material for sodium and potassium ion batteries: First-principles simulation study. Computational Materials Science 2018, 154, 204-211. https://doi.org/10.1016/j.commatsci.2018.08.002
Xu, Z.; Qiu, Z.; Liu, Q.; Huang, Y.; Li, D.; Shen, X.; Fan, K.; Xi, J.; Gu, Y.; Tang, Y.; Jiang, J.; Xu, J.; He, J.; Gao, X.; Liu, Y.; Koo, H.; Yan, X.; Gao, L.*, Converting organosulfur compounds to inorganic polysulfides against resistant bacterial infections. Nature Communications 2018, 9 (1), 3713. https://www.nature.com/articles/s41467-018-06164-7
Xiaju Cheng, X. N., Renfei Wu, Yu Chong, Xingfa Gao, Cuicui Ge*, Jun-Jie Yin, Evaluation of the structure–activity relationship of carbon nanomaterials as antioxidants. Nanomedicine 2018. 13(7):733-747. https://pubmed.ncbi.nlm.nih.gov/29542368/
Fang, G.; Li, W.; Shen, X.; Perez-Aguilar, J. M.; Chong, Y.; Gao, X.; Chai, Z.; Chen, C.*; Ge, C.*; Zhou, R.*, Differential Pd-nanocrystal facets demonstrate distinct antibacterial activity against Gram-positive and Gram-negative bacteria. Nature Communications 2018, 9 (1), 129. https://www.nature.com/articles/s41467-017-02502-3
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