基本信息
高兴发 男 博导 国家纳米科学中心
电子邮件： gaoxf@nanoctr.cn
通信地址： 北京市海淀区中关村北一条11号
邮政编码： 100190
电子邮件： gaoxf@nanoctr.cn
通信地址： 北京市海淀区中关村北一条11号
邮政编码： 100190
研究领域
纳米材料生物学效应与安全性研究以及以纳米药物/载药为代表的纳米医疗技术为解决人类健康问题带来了新机遇。深入探究纳米材料与生命体基本组成成分的作用过程将揭示纳米生物效应的本质规律，促进纳米医疗技术的发展。传统的实验手段由于纳米结构多样性以及生物活体原位表征手段的限制，难以刻画作用过程的微观机制和动力学。以密度泛函计算、材料数据库、机器学习为代表的计算模拟方法已成为研究与设计无机材料原子尺度结构、电子学性能的重要手段，而以分子对接、分子动力学模拟和定量构效关系为代表的计算模拟方法在研究传统药效关系及新药研发方面发挥着重要作用。这些方法在研究不同类型纳米生物作用时各有优势，据此本课题组拟发展和应用多尺度计算模拟方法，探索纳米材料与关键生命体组成成分的作用本质和规律，构建基于纳米生物界面模拟的医用纳米材料高通量计算设计/筛选方案。
研究方向：
1. 纳米生物界面机制的计算研究；
2. 医用催化材料的计算设计；
3. 纳米递药系统的计算设计
教育背景
2001-09--2006-06 中国科学院高能物理研究所 博士
1997-09--2001-06 华东师范大学 学士
1997-09--2001-06 华东师范大学 学士
出版信息
近五年代表作
[1] 王嘉豪, 畅泽君, 卢明明, 高兴发, 徐建勋, 赵宇亮. Highly Efficient Growth of Large-Sized Uniform Graphene Glass in Air by Scanning Electromagnetic Induction Quenching Method. Advanced Functional Materials[J]. 2024, 第 4 作者2402188,
[2] ACS Nano. 2024, 第 9 作者 通讯作者
[3] J. Phys. Chem. Lett. 2024, 第 3 作者 通讯作者
[4] Advanced Materials. 2024, 第 4 作者 通讯作者
[5] 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[J]. 2023, 第 8 作者14(1): 1-15, http://dx.doi.org/10.1038/s41467-023-35828-2.
[6] Li, Yusen, Su, Xi, Zheng, Wenhao, Zheng, JiaJia, Guo, Linshuo, Bonn, Mischa, Gao, Xingfa, Wang, Hai I, Chen, Long. Targeted Synthesis of Isomeric Naphthalene-Based 2D Kagome Covalent Organic Frameworks. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2023, 第 7 作者62(10): https://www.doi.org/10.1002/anie.202216795.
[7] Gao, Xuejiao J, Yan, Jun, Zheng, JiaJia, Zhong, Shengliang, Gao, Xingfa. Clear-Box Machine Learning for Virtual Screening of 2D Nanozymes to Target Tumor Hydrogen Peroxide. ADVANCED HEALTHCARE MATERIALS. 2023, 第 5 作者 通讯作者 12(10):
[8] npj Comput. Mater.. 2023, 第 5 作者 通讯作者
[9] Acc. Chem. Res. 2023, 第 3 作者 通讯作者
[10] Gao, Meng, Liu, Xi, Wang, Zhenzhen, Wang, Hui, Asset, Tristan, Wu, Di, Jiang, Jun, Xie, Qianqian, Xu, Shujuan, Cai, Xiaoming, Li, Jia, Wang, Weili, Zheng, Huizhen, Gao, Xingfa, Tarasenko, Nikolai, Rotonnelli, Benjamin, Gallet, JeanJacques, Jaouen, Frederic, Li, Ruibin. Engineering catalytic dephosphorylation reaction for endotoxin inactivation. NANO TODAY[J]. 2022, 第 14 作者44: http://dx.doi.org/10.1016/j.nantod.2022.101456.
[11] Ma, ChongBo, Xu, Yaping, Wu, Lixin, Wang, Quan, Zheng, JiaJia, Ren, Guoxi, Wang, Xiaoyu, Gao, Xingfa, Zhou, Ming, Wang, Ming, Wei, Hui. Guided Synthesis of a Mo/Zn Dual Single-Atom Nanozyme with Synergistic Effect and Peroxidase-like Activity. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2022, 第 8 作者61(25): http://dx.doi.org/10.1002/anie.202116170.
[12] Li, Jiulong, Gao, Xingfa, Wang, Yuguang, Xia, Tian, Zhao, Yuliang, Meng, Huan. Precision design of engineered nanomaterials to guide immune systems for disease treatment. MATTER. 2022, 第 2 作者5(4): 1162-1191, http://dx.doi.org/10.1016/j.matt.2022.03.005.
[13] Chitumalla, Ramesh Kumar, Kim, Kiduk, Gao, Xingfa, Jang, Joonkyung. A density functional theory study on the underwater adhesion of catechol onto a graphite surface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2021, 第 3 作者 通讯作者 23(2): 1031-1037, http://dx.doi.org/10.1039/d0cp05623e.
[14] Meng, Xiangqin, Li, Dandan, Chen, Lei, He, Helen, Wang, Qian, Hong, Chaoyi, He, Jiuyang, Gao, Xingfa, Yang, Yili, Jiang, Bing, Nie, Guohui, Yan, Xiyun, Gao, Lizeng, Fan, Kelong. High-Performance Self-Cascade Pyrite Nanozymes for Apoptosis-Ferroptosis Synergistic Tumor Therapy. ACS NANO[J]. 2021, 第 8 作者15(3): 5735-5751, http://dx.doi.org/10.1021/acsnano.1c01248.
[15] Wu, Jiangjiexing, Wang, Zhenzhen, Jin, Xin, Zhang, Shuo, Li, Tong, Zhang, Yihong, Xing, Hang, Yu, Yang, Zhang, Huigang, Gao, Xingfa, Wei, Hui. Hammett Relationship in Oxidase-Mimicking Metal-Organic Frameworks Revealed through a Protein-Engineering-Inspired Strategy. ADVANCED MATERIALS[J]. 2021, 第 10 作者 通讯作者 33(3): https://www.webofscience.com/wos/woscc/full-record/WOS:000596686900001.
[16] Zhou, Xuantong, You, Min, Wang, Fuhui, Wang, Zhenzhen, Gao, Xingfa, Jing, Chao, Liu, Jiaming, Guo, Mengyu, Li, Jiayang, Luo, Aiping, Liu, Huibiao, Liu, Zhihua, Chen, Chunying. Multifunctional Graphdiyne-Cerium Oxide Nanozymes Facilitate MicroRNA Delivery and Attenuate Tumor Hypoxia for Highly Efficient Radiotherapy of Esophageal Cancer. ADVANCED MATERIALS[J]. 2021, 第 5 作者33(24): http://dx.doi.org/10.1002/adma.202100556.
[17] Liu, Jiaming, Wang, Liming, Shen, Xiaomei, Gao, Xingfa, Chen, Yanhuan, Liu, Huibiao, Liu, Ying, Yin, Dongtao, Liu, Yang, Xu, Wei, Cai, Rong, You, Min, Guo, Mengyu, Wang, Yaling, Li, Jiayang, Li, Yuliang, Chen, Chunying. Graphdiyne-templated palladium-nanoparticle assembly as a robust oxygen generator to attenuate tumor hypoxia. NANO TODAY[J]. 2020, 第 4 作者 通讯作者 34:
[18] Shen, Xiaomei, Wang, Zhenzhen, Gao, Xingfa, Zhao, Yuliang. Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics. ACS CATALYSIS[J]. 2020, 第 3 作者 通讯作者 10(21): 12657-12665, http://dx.doi.org/10.1021/acscatal.0c03426.
[19] Fu, Xiaojie, Wang, Di, Song, Xiaolin, Gao, Xingfa, Jang, Joonkyung, Gao, Xuejiao J. Boron -based metallocene-like molecules and nanowires: A computational study. CHEMICAL PHYSICS LETTERS[J]. 2020, 第 4 作者747: http://dx.doi.org/10.1016/j.cplett.2020.137336.
[20] Gao, Meng, Wang, Zhenzhen, Zheng, Huizhen, Wang, Li, Xu, Shujuan, Liu, Xi, Li, Wei, Pan, Yanxia, Wang, Weili, Cai, Xiaoming, Wu, Renan, Gao, Xingfa, Li, Ruibin. Two-Dimensional Tin Selenide (SnSe) Nanosheets Capable of Mimicking Key Dehydrogenases in Cellular Metabolism. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2020, 第 12 作者 通讯作者 59(9): 3618-3623, https://www.webofscience.com/wos/woscc/full-record/WOS:000511258500001.
[21] Wang, Xiaoli, Gao, Xingfa. Substituent Effects on Electronic Structures and Peroxidase- Mimicking Activities of Graphyne and Palladium-Doped Graphyne: A Computational Study. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 第 2 作者 通讯作者 124(18): 9917-9923, https://www.webofscience.com/wos/woscc/full-record/WOS:000535175400029.
[22] 李玲丽, 高兴发. sp^2碳分子π电子构型和富勒醇结构模型. 化学通报[J]. 2020, 第 2 作者83(4): 356-359, http://lib.cqvip.com/Qikan/Article/Detail?id=7101567915.
[23] Liu, Huan, Gao, Xingfa, Zhao, Yuliang. Boron and Nitrogen Co-Doping of Graphynes without Inducing Empty or Doubly Filled States in pi-Conjugated Systems. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2019, 第 2 作者 通讯作者 123(1): 625-630, http://dx.doi.org/10.1021/acs.jpcc.8b10684.
[24] Liu, Jiaming, Shen, Xiaomei, Baimanov, Didar, Wang, Liming, Xiao, Yating, Liu, Huibiao, Li, Yuliang, Gao, Xingfa, Zhao, Yuliang, Chen, Chunying. Immobilized Ferrous Ion and Glucose Oxidase on Graphdiyne and Its Application on One-Step Glucose Detection. ACS APPLIED MATERIALS & INTERFACES[J]. 2019, 第 8 作者 通讯作者 11(3): 2647-2654, http://dx.doi.org/10.1021/acsami.8b03118.
[25] Wang, Zhenzhen, Shen, Xiaomei, Gao, Xingfa, Zhao, Yuliang. Simultaneous enzyme mimicking and chemical reduction mechanisms for nanoceria as a bio-antioxidant: a catalytic model bridging computations and experiments for nanozymes. NANOSCALE[J]. 2019, 第 3 作者 通讯作者 11(28): 13289-13299, https://www.webofscience.com/wos/woscc/full-record/WOS:000476564300007.
[26] Kong, XiangPeng, Shen, Xiaomei, Jang, Joonkyung, Gao, Xingfa. Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2018, 第 4 作者 通讯作者 9(5): 947-953, http://www.corc.org.cn/handle/1471x/2178070.
[27] Chen, WeiHao, Gao, Xuejiao J, Gao, Xingfa. Methanol-Assisted Phthalimide Ring Opening: Concerted or Stepwise Mechanism?. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2018, 第 11 作者122(12): 3115-3119, https://www.webofscience.com/wos/woscc/full-record/WOS:000429080300002.
[28] Huang, Huan, Zhang, Lele, Gao, Xuejiao J, Guo, Xihong, Cui, Rongli, Xu, Binggang, Dong, Jinquan, Li, Yanbang, Gan, Liangbing, Chang, Fei, Gao, Xingfa, Sun, Baoyun. Regioselective Polyamination of Gd@C-2v(9)-C-82 and Non-High Performance Liquid Chromatography Rapid Separation of Gd@C-82(morpholine)(7). CHEMISTRY OF MATERIALS[J]. 2018, 第 11 作者 通讯作者 30(1): 64-68, http://www.corc.org.cn/handle/1471x/2177892.
[29] Shen XiaoMei, Gao XueJiao, Gao XingFa. Theoretical Studies on The Mechanisms of The Enzyme-like Activities of Precious-metal and Carbon Nanomaterials. PROGRESS IN BIOCHEMISTRY AND BIOPHYSICS[J]. 2018, 第 3 作者 通讯作者 45(2): 204-217, https://www.webofscience.com/wos/woscc/full-record/WOS:000426327300008.
[30] Hu, Yihui, Gao, Xuejiao J, Zhu, Yunyao, Muhammad, Faheem, Tan, Shihua, Cao, Wen, Lin, Shichao, Jin, Zhong, Gao, Xingfa, Wei, Hui. Nitrogen-Doped Carbon Nanomaterials as Highly Active and Specific Peroxidase Mimics. CHEMISTRY OF MATERIALS[J]. 2018, 第 9 作者 通讯作者 30(18): 6431-6439, https://www.webofscience.com/wos/woscc/full-record/WOS:000445972100026.
[31] Wang, Zhenzhen, Gao, Xingfa, Zhao, Yuliang. Mechanisms of Antioxidant Activities of Fullerenols from First-Principles Calculation. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2018, 第 2 作者 通讯作者 122(41): 8183-8190, http://dx.doi.org/10.1021/acs.jpca.8b06340.
[32] Gao Xingfa. Highly delocalized endohedral metal in Gd@C2v(9)-C82 co-crystallized with α-S8. Nano Res.. 2018, 第 1 作者 通讯作者
[33] Gao, Xuejiao J, Gao, Xingfa. Computational Study on the Mechanisms of Multiple Complexation of CO and Isonitrile Ligands to Boron. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2017, 第 11 作者121(13): 2688-2697,
[34] Gao, Xingfa, Shen, Xiaomei. Face-to-face crosslinking of graphdiyne and related carbon sheets toward integrated graphene nanoribbon arrays. CARBON[J]. 2017, 第 1 作者 通讯作者 125: 536-543, http://dx.doi.org/10.1016/j.carbon.2017.09.097.
[35] Gao, Xingfa, Gao, Xuejiao J. Metal-like Boronic-Organic Frameworks: A Design and Computation. INORGANIC CHEMISTRY[J]. 2017, 第 1 作者 通讯作者 56(5): 2490-2495, http://www.corc.org.cn/handle/1471x/2176696.
[36] Gao, Xuejiao J, Shen, Xiaomei, Chen, BoZhen, Gao, Xingfa. Improved Description for the Structures of Fullerenols C-60(OH)(n) (n=12-48) and C-2v(9)-C-82(OH)(x) (x=14-58). JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2016, 第 4 作者 通讯作者 120(21): 11709-11715,
[37] Wu Gaoyin, Gao Xuejiao J, Jang Joonkyung, Gao Xingfa. Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities. JOURNAL OF MOLECULAR MODELING[J]. 2016, 第 4 作者
[38] Gao, Xuejiao, Chen, BoZhen, Gao, Xingfa. Isolated aromatic patches as a rule to select metallofullerene multiple adducts with high chemical stabilities. CARBON[J]. 2016, 第 3 作者 通讯作者 96: 980-986, http://dx.doi.org/10.1016/j.carbon.2015.10.053.
[39] Ge, Cuicui, Fang, Ge, Shen, Xiaomei, Chong, Yu, Wamer, Wayne G, Gao, Xingfa, Chai, Zhifang, Chen, Chunying, Yin, JunJie. Facet Energy versus Enzyme-like Activities: The Unexpected Protection of Palladium Nanocrystals against Oxidative Damage. ACS NANO[J]. 2016, 第 6 作者 通讯作者 10(11): 10436-10445, https://www.webofscience.com/wos/woscc/full-record/WOS:000388913100075.
[2] ACS Nano. 2024, 第 9 作者 通讯作者
[3] J. Phys. Chem. Lett. 2024, 第 3 作者 通讯作者
[4] Advanced Materials. 2024, 第 4 作者 通讯作者
[5] 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[J]. 2023, 第 8 作者14(1): 1-15, http://dx.doi.org/10.1038/s41467-023-35828-2.
[6] Li, Yusen, Su, Xi, Zheng, Wenhao, Zheng, JiaJia, Guo, Linshuo, Bonn, Mischa, Gao, Xingfa, Wang, Hai I, Chen, Long. Targeted Synthesis of Isomeric Naphthalene-Based 2D Kagome Covalent Organic Frameworks. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2023, 第 7 作者62(10): https://www.doi.org/10.1002/anie.202216795.
[7] Gao, Xuejiao J, Yan, Jun, Zheng, JiaJia, Zhong, Shengliang, Gao, Xingfa. Clear-Box Machine Learning for Virtual Screening of 2D Nanozymes to Target Tumor Hydrogen Peroxide. ADVANCED HEALTHCARE MATERIALS. 2023, 第 5 作者 通讯作者 12(10):
[8] npj Comput. Mater.. 2023, 第 5 作者 通讯作者
[9] Acc. Chem. Res. 2023, 第 3 作者 通讯作者
[10] Gao, Meng, Liu, Xi, Wang, Zhenzhen, Wang, Hui, Asset, Tristan, Wu, Di, Jiang, Jun, Xie, Qianqian, Xu, Shujuan, Cai, Xiaoming, Li, Jia, Wang, Weili, Zheng, Huizhen, Gao, Xingfa, Tarasenko, Nikolai, Rotonnelli, Benjamin, Gallet, JeanJacques, Jaouen, Frederic, Li, Ruibin. Engineering catalytic dephosphorylation reaction for endotoxin inactivation. NANO TODAY[J]. 2022, 第 14 作者44: http://dx.doi.org/10.1016/j.nantod.2022.101456.
[11] Ma, ChongBo, Xu, Yaping, Wu, Lixin, Wang, Quan, Zheng, JiaJia, Ren, Guoxi, Wang, Xiaoyu, Gao, Xingfa, Zhou, Ming, Wang, Ming, Wei, Hui. Guided Synthesis of a Mo/Zn Dual Single-Atom Nanozyme with Synergistic Effect and Peroxidase-like Activity. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2022, 第 8 作者61(25): http://dx.doi.org/10.1002/anie.202116170.
[12] Li, Jiulong, Gao, Xingfa, Wang, Yuguang, Xia, Tian, Zhao, Yuliang, Meng, Huan. Precision design of engineered nanomaterials to guide immune systems for disease treatment. MATTER. 2022, 第 2 作者5(4): 1162-1191, http://dx.doi.org/10.1016/j.matt.2022.03.005.
[13] Chitumalla, Ramesh Kumar, Kim, Kiduk, Gao, Xingfa, Jang, Joonkyung. A density functional theory study on the underwater adhesion of catechol onto a graphite surface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2021, 第 3 作者 通讯作者 23(2): 1031-1037, http://dx.doi.org/10.1039/d0cp05623e.
[14] Meng, Xiangqin, Li, Dandan, Chen, Lei, He, Helen, Wang, Qian, Hong, Chaoyi, He, Jiuyang, Gao, Xingfa, Yang, Yili, Jiang, Bing, Nie, Guohui, Yan, Xiyun, Gao, Lizeng, Fan, Kelong. High-Performance Self-Cascade Pyrite Nanozymes for Apoptosis-Ferroptosis Synergistic Tumor Therapy. ACS NANO[J]. 2021, 第 8 作者15(3): 5735-5751, http://dx.doi.org/10.1021/acsnano.1c01248.
[15] Wu, Jiangjiexing, Wang, Zhenzhen, Jin, Xin, Zhang, Shuo, Li, Tong, Zhang, Yihong, Xing, Hang, Yu, Yang, Zhang, Huigang, Gao, Xingfa, Wei, Hui. Hammett Relationship in Oxidase-Mimicking Metal-Organic Frameworks Revealed through a Protein-Engineering-Inspired Strategy. ADVANCED MATERIALS[J]. 2021, 第 10 作者 通讯作者 33(3): https://www.webofscience.com/wos/woscc/full-record/WOS:000596686900001.
[16] Zhou, Xuantong, You, Min, Wang, Fuhui, Wang, Zhenzhen, Gao, Xingfa, Jing, Chao, Liu, Jiaming, Guo, Mengyu, Li, Jiayang, Luo, Aiping, Liu, Huibiao, Liu, Zhihua, Chen, Chunying. Multifunctional Graphdiyne-Cerium Oxide Nanozymes Facilitate MicroRNA Delivery and Attenuate Tumor Hypoxia for Highly Efficient Radiotherapy of Esophageal Cancer. ADVANCED MATERIALS[J]. 2021, 第 5 作者33(24): http://dx.doi.org/10.1002/adma.202100556.
[17] Liu, Jiaming, Wang, Liming, Shen, Xiaomei, Gao, Xingfa, Chen, Yanhuan, Liu, Huibiao, Liu, Ying, Yin, Dongtao, Liu, Yang, Xu, Wei, Cai, Rong, You, Min, Guo, Mengyu, Wang, Yaling, Li, Jiayang, Li, Yuliang, Chen, Chunying. Graphdiyne-templated palladium-nanoparticle assembly as a robust oxygen generator to attenuate tumor hypoxia. NANO TODAY[J]. 2020, 第 4 作者 通讯作者 34:
[18] Shen, Xiaomei, Wang, Zhenzhen, Gao, Xingfa, Zhao, Yuliang. Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics. ACS CATALYSIS[J]. 2020, 第 3 作者 通讯作者 10(21): 12657-12665, http://dx.doi.org/10.1021/acscatal.0c03426.
[19] Fu, Xiaojie, Wang, Di, Song, Xiaolin, Gao, Xingfa, Jang, Joonkyung, Gao, Xuejiao J. Boron -based metallocene-like molecules and nanowires: A computational study. CHEMICAL PHYSICS LETTERS[J]. 2020, 第 4 作者747: http://dx.doi.org/10.1016/j.cplett.2020.137336.
[20] Gao, Meng, Wang, Zhenzhen, Zheng, Huizhen, Wang, Li, Xu, Shujuan, Liu, Xi, Li, Wei, Pan, Yanxia, Wang, Weili, Cai, Xiaoming, Wu, Renan, Gao, Xingfa, Li, Ruibin. Two-Dimensional Tin Selenide (SnSe) Nanosheets Capable of Mimicking Key Dehydrogenases in Cellular Metabolism. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2020, 第 12 作者 通讯作者 59(9): 3618-3623, https://www.webofscience.com/wos/woscc/full-record/WOS:000511258500001.
[21] Wang, Xiaoli, Gao, Xingfa. Substituent Effects on Electronic Structures and Peroxidase- Mimicking Activities of Graphyne and Palladium-Doped Graphyne: A Computational Study. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 第 2 作者 通讯作者 124(18): 9917-9923, https://www.webofscience.com/wos/woscc/full-record/WOS:000535175400029.
[22] 李玲丽, 高兴发. sp^2碳分子π电子构型和富勒醇结构模型. 化学通报[J]. 2020, 第 2 作者83(4): 356-359, http://lib.cqvip.com/Qikan/Article/Detail?id=7101567915.
[23] Liu, Huan, Gao, Xingfa, Zhao, Yuliang. Boron and Nitrogen Co-Doping of Graphynes without Inducing Empty or Doubly Filled States in pi-Conjugated Systems. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2019, 第 2 作者 通讯作者 123(1): 625-630, http://dx.doi.org/10.1021/acs.jpcc.8b10684.
[24] Liu, Jiaming, Shen, Xiaomei, Baimanov, Didar, Wang, Liming, Xiao, Yating, Liu, Huibiao, Li, Yuliang, Gao, Xingfa, Zhao, Yuliang, Chen, Chunying. Immobilized Ferrous Ion and Glucose Oxidase on Graphdiyne and Its Application on One-Step Glucose Detection. ACS APPLIED MATERIALS & INTERFACES[J]. 2019, 第 8 作者 通讯作者 11(3): 2647-2654, http://dx.doi.org/10.1021/acsami.8b03118.
[25] Wang, Zhenzhen, Shen, Xiaomei, Gao, Xingfa, Zhao, Yuliang. Simultaneous enzyme mimicking and chemical reduction mechanisms for nanoceria as a bio-antioxidant: a catalytic model bridging computations and experiments for nanozymes. NANOSCALE[J]. 2019, 第 3 作者 通讯作者 11(28): 13289-13299, https://www.webofscience.com/wos/woscc/full-record/WOS:000476564300007.
[26] Kong, XiangPeng, Shen, Xiaomei, Jang, Joonkyung, Gao, Xingfa. Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2018, 第 4 作者 通讯作者 9(5): 947-953, http://www.corc.org.cn/handle/1471x/2178070.
[27] Chen, WeiHao, Gao, Xuejiao J, Gao, Xingfa. Methanol-Assisted Phthalimide Ring Opening: Concerted or Stepwise Mechanism?. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2018, 第 11 作者122(12): 3115-3119, https://www.webofscience.com/wos/woscc/full-record/WOS:000429080300002.
[28] Huang, Huan, Zhang, Lele, Gao, Xuejiao J, Guo, Xihong, Cui, Rongli, Xu, Binggang, Dong, Jinquan, Li, Yanbang, Gan, Liangbing, Chang, Fei, Gao, Xingfa, Sun, Baoyun. Regioselective Polyamination of Gd@C-2v(9)-C-82 and Non-High Performance Liquid Chromatography Rapid Separation of Gd@C-82(morpholine)(7). CHEMISTRY OF MATERIALS[J]. 2018, 第 11 作者 通讯作者 30(1): 64-68, http://www.corc.org.cn/handle/1471x/2177892.
[29] Shen XiaoMei, Gao XueJiao, Gao XingFa. Theoretical Studies on The Mechanisms of The Enzyme-like Activities of Precious-metal and Carbon Nanomaterials. PROGRESS IN BIOCHEMISTRY AND BIOPHYSICS[J]. 2018, 第 3 作者 通讯作者 45(2): 204-217, https://www.webofscience.com/wos/woscc/full-record/WOS:000426327300008.
[30] Hu, Yihui, Gao, Xuejiao J, Zhu, Yunyao, Muhammad, Faheem, Tan, Shihua, Cao, Wen, Lin, Shichao, Jin, Zhong, Gao, Xingfa, Wei, Hui. Nitrogen-Doped Carbon Nanomaterials as Highly Active and Specific Peroxidase Mimics. CHEMISTRY OF MATERIALS[J]. 2018, 第 9 作者 通讯作者 30(18): 6431-6439, https://www.webofscience.com/wos/woscc/full-record/WOS:000445972100026.
[31] Wang, Zhenzhen, Gao, Xingfa, Zhao, Yuliang. Mechanisms of Antioxidant Activities of Fullerenols from First-Principles Calculation. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2018, 第 2 作者 通讯作者 122(41): 8183-8190, http://dx.doi.org/10.1021/acs.jpca.8b06340.
[32] Gao Xingfa. Highly delocalized endohedral metal in Gd@C2v(9)-C82 co-crystallized with α-S8. Nano Res.. 2018, 第 1 作者 通讯作者
[33] Gao, Xuejiao J, Gao, Xingfa. Computational Study on the Mechanisms of Multiple Complexation of CO and Isonitrile Ligands to Boron. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2017, 第 11 作者121(13): 2688-2697,
[34] Gao, Xingfa, Shen, Xiaomei. Face-to-face crosslinking of graphdiyne and related carbon sheets toward integrated graphene nanoribbon arrays. CARBON[J]. 2017, 第 1 作者 通讯作者 125: 536-543, http://dx.doi.org/10.1016/j.carbon.2017.09.097.
[35] Gao, Xingfa, Gao, Xuejiao J. Metal-like Boronic-Organic Frameworks: A Design and Computation. INORGANIC CHEMISTRY[J]. 2017, 第 1 作者 通讯作者 56(5): 2490-2495, http://www.corc.org.cn/handle/1471x/2176696.
[36] Gao, Xuejiao J, Shen, Xiaomei, Chen, BoZhen, Gao, Xingfa. Improved Description for the Structures of Fullerenols C-60(OH)(n) (n=12-48) and C-2v(9)-C-82(OH)(x) (x=14-58). JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2016, 第 4 作者 通讯作者 120(21): 11709-11715,
[37] Wu Gaoyin, Gao Xuejiao J, Jang Joonkyung, Gao Xingfa. Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities. JOURNAL OF MOLECULAR MODELING[J]. 2016, 第 4 作者
[38] Gao, Xuejiao, Chen, BoZhen, Gao, Xingfa. Isolated aromatic patches as a rule to select metallofullerene multiple adducts with high chemical stabilities. CARBON[J]. 2016, 第 3 作者 通讯作者 96: 980-986, http://dx.doi.org/10.1016/j.carbon.2015.10.053.
[39] Ge, Cuicui, Fang, Ge, Shen, Xiaomei, Chong, Yu, Wamer, Wayne G, Gao, Xingfa, Chai, Zhifang, Chen, Chunying, Yin, JunJie. Facet Energy versus Enzyme-like Activities: The Unexpected Protection of Palladium Nanocrystals against Oxidative Damage. ACS NANO[J]. 2016, 第 6 作者 通讯作者 10(11): 10436-10445, https://www.webofscience.com/wos/woscc/full-record/WOS:000388913100075.
发表著作
（1） 石墨烯纳米条带和纳米石墨烯中π电子的性质，Properties of π-Electrons in Graphene Nanoribbons and Nanographenes，Wiley，2010-05，第2作者
科研活动
科研项目
（ 1 ） sp2-碳纳米材料化学毒理的分子模拟研究, 负责人, 国家任务, 2014-01--2017-12
（ 2 ） 富勒醇与金属富勒醇羟基化反应机制的第一性原理研究, 负责人, 地方任务, 2014-01--2016-12
（ 3 ） 碳纳米材料的理论与计算化学, 负责人, 研究所自主部署, 2012-09--2015-08
（ 4 ） 肿瘤微环境响应型功能纳米材料的设计、合成及表征, 负责人, 国家任务, 2012-06--2016-08
（ 5 ） 基于主族元素类过渡金属特性的材料设计与模拟, 负责人, 国家任务, 2018-01--2021-12
（ 6 ） 医用催化材料的计算机辅助设计, 负责人, 研究所自主部署, 2021-01--2023-12
（ 2 ） 富勒醇与金属富勒醇羟基化反应机制的第一性原理研究, 负责人, 地方任务, 2014-01--2016-12
（ 3 ） 碳纳米材料的理论与计算化学, 负责人, 研究所自主部署, 2012-09--2015-08
（ 4 ） 肿瘤微环境响应型功能纳米材料的设计、合成及表征, 负责人, 国家任务, 2012-06--2016-08
（ 5 ） 基于主族元素类过渡金属特性的材料设计与模拟, 负责人, 国家任务, 2018-01--2021-12
（ 6 ） 医用催化材料的计算机辅助设计, 负责人, 研究所自主部署, 2021-01--2023-12