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个人简介

Education He received a Bachelor of Science in Chemistry from East China Normal University in 2001 and a Doctor degree of Science from Institute of High Energy Physics, Chinese Academy of Sciences in 2006. Research Experience From 08/2006 to 03/2010, he was a postdoc with Prof. Shigeru Nagase in the Institute of Molecular Science, Japan. From 04/2010 to 03/2011, he was a postdoc with Prof. Shengbai Zhang in Rensselaer Polytechnic Institute, USA. From 04/2011 to 12/2016, he was a full professor in the Institute of High Energy Physics, Chinese Academy of Sciences. From 01/2017, he moved to Jiangxi Normal University as a full professor.

研究领域

研究方向一:纳米生物界面化学的计算和模拟 用多尺度分子模拟的方法,从物理化学的基本原理出发,研究“纳米结构→纳米表面电子结构→纳米表面的化学生物学分子机制→纳米材料的化学生物学效应”间的理化关联和规律,同时研究相应的新计算方法。 研究内容包括:1)纳米结构的理论表征;2)纳米生物界面化学的理论研究;3)纳米生物界面化学的大数据和人工智能研究。 研究方向二:环境纳米材料的设计和制备 针对国家面临的持久性有机持续性污染物等环境问题,利用纳米界面催化原理,发展绿色、经济的环境纳米材料。

近期论文

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Zhenzhen Wang, Xiaomei Shen, Xingfa Gao, Yuliang Zhao, Simultaneous enzyme mimicking and chemical reduction mechanisms for nanoceria as a bio-antioxidant: a catalytic model bridging computations and experiments for nanozymes, Nanoscale, 2019, DOI: 10.1039/C9NR03473K Xiaoyu Wang,# Xuejiao J. Gao,# Li Qin, Changda Wang, Li Song, Yong-Ning Zhou, Guoyin Zhu, Wen Cao, Shichao Lin, Liqi Zhou, Kang Wang, Huigang Zhang, Zhong Jin, Peng Wang, Xingfa Gao, Hui Wei,* eg occupancy as an effective descriptor for the catalytic activity of perovskite oxide-based peroxidase mimics, Nat. Commun. 2019, 10, 704. (Link) Huan Liu, Xingfa Gao,* and Yuliang Zhao, Boron and Nitrogen Co-Doping of Graphynes without Inducing Empty or Doubly Filled States in π-Conjugated Systems, J. Phys. Chem. C, 2019, 123, 625–630. Yihui Hu, Xuejiao J. Gao, Yunyao Zhu, Faheem Muhammad, Shihua Tan, Wen Cao, Shichao Lin, Zhong Jin, Xingfa Gao*, and Hui Wei*,Nitrogen-Doped Carbon Nanomaterials as Highly Active and Specific Peroxidase Mimics,Chem. Mater. 2018 30, 6431−6439. Huanli Yao, Hu Cheng, Xuejiao J. Gao, Cheng Li, Rongli Cui, Huan Huang, Xihong Guo, Xiaodong Li , Lele Zhang, Bing Liu, Binggang Xu, Jinquan Dong, Xingfa Gao, Yanchun Li*, and Baoyun Sun,* In Situ Synchrotron X-ray Diffraction and Raman Spectroscopy Studies of Gd@C82–S8 under High Pressure, J. Phys. Chem. C 122, 20, 10992-10998. Jiaming Liu, Xiaomei Shen, Didar Baimanov, Liming Wang, Huibiao Liu, Yuliang Li, Xingfa Gao,* Yuliang Zhao, Chunying Chen*, ACS Applied Materials & Interfaces, 2018, DOI: 10.1021/acsami.8b03118 Weihao Chen, Xuejiao Gao,* Xingfa Gao*, Methanol-Assisted Phthalimide Ring Opening: Concerted or Stepwise Mechanism? J. Phys. Chem. A 2018, 122, 3115. Xiaju Cheng, Xiaohu Ni, Renfei Wu, Yu Chong, Xingfa Gao, Cuicui Ge,* Jun-Jie Yin,* Evaluation of the structure–activity relationship of carbon nanomaterials as antioxidants. Nanomedicine, 2018, DOI10.2217/nnm-2017-0314. Huan Huang, Lele Zhang, Xuejiao J. Gao, Xihong Guo, Rongli Cui, Binggang Xu, Jinquan Dong, Yanbang Li, Liangbing Gan, Fei Chang, Xingfa Gao,* and Baoyun Sun,* Regioselective Polyamination of Gd@C2v(9)-C82 and Non-High Performance Liquid Chromatography Rapid Separation of Gd@C82(morpholine)7, Chem. Mater. 2018, 30 (1), pp 64–68 Ge Fang, Weifeng Li , Xiaomei Shen, Jose Manuel Perez-Aguilar, Yu Chong, Xingfa Gao, Zhifang Chai, Chunying Chen*, Cuicui Ge*, Ruhong Zhou*, Differential Pd-nanocrystal facets demonstrate distinct antibacterial activity against Gram-positive and Gram-negative bacteria. Nat Commun, 2018, 9(1): 129 Xiaomei Shen, Xuejiao Gao, Xingfa Gao*, Theoretical Studies on The Mechanisms of The Enzyme-like Activities of Precious-metal and Carbon Nanomaterials, Prog. Biochem. Biophys., 2018, 45(2): 204~217 (in Chinese, an invited review on NANOZYMES) Xiang-Peng Kong, Xiaomei Shen, Joonkyung Jang,* and Xingfa Gao,* Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus, J. Phys. Chem. Lett. 2018, 9, 947−953. Cheng Li, Xuejiao J. Gao, Huanli Yao, Huan Huang, Rongli Cui, Xihong Guo, Lele Zhang, Bing Liu, Binggang Xu, Weiqun Shi, Jinquan Dong, Lai Feng,* Xingfa Gao,* Baoyun Sun,* Highly delocalized endohedral metal in Gd@C2v(9)-C82 co-crystallized with α-S8, Nano Res. 2018, 11, 2277. Xingfa Gao,* Xiaomei Shen, Face-to-face crosslinking of graphdiyne and related carbon sheets toward integrated graphene nanoribbon arrays, Carbon 2017, 125, 536-543. Xuejiao J. Gao, Xingfa Gao*, Computational Study on the Mechanisms of Multiple Complexation of CO and Isonitrile Ligands to Boron, J. Phys. Chem. A 2017, 121, 2688−2697. Xingfa Gao*, Xuejiao J. Gao, Metal-like Boronic-Organic Frameworks: A Design andComputation, Inorg. Chem. 2017, 56, 2490−2495. Cuicui Ge, Ge Fang, Xiaomei Shen, Yu Chong, Wayne G. Wamer, Xingfa Gao*, Zhifang Chai,Chunying Chen*, Jun-Jie Yin*, Facet Energy versus Enzyme-like Activities: The UnexpectedProtection of Palladium Nanocrystals against Oxidative Damage, ACS Nano, 2016, 10, 10436–10445. Gaoyin Wu, Xuejiao Gao, Joonkyung Jang, Xingfa Gao*, Fullerenes and their derivatives asinhibitors of tumor necrosis factor-α with highly promoted affinities, J. Mol. Model. 2016, 22 (161). Xuejiao Gao, Xiaomei Shen, Bo-Zhen Chen*, and Xingfa Gao*, Improved Descriptionfor the Structures of Fullerenols C60(OH)n (n = 12−48) and C2v(9)−C82(OH)x (x = 14−58), J.Phys.Chem. C 2016, 120 (21), 11709-1715. Xuejiao Gao, Bo-Zhen Chen, Xingfa Gao*, Isolated aromatic patches as a rule to selectmetallofullerene multiple adducts with high chemical stabilities, Carbon,2016, 96, 980-986.

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