个人简历

叶财超，博士，副研究员，硕士研究生导师。主要从事计算材料学/化学、机器学习（化学反应、材料设计等）研究，集中于能量转换有机半导体功能材料、含能材料、新型二维材料、不对称小分子催化剂等材料性质、反应性能及催化机理研究。主持或参与了多个项目，包括国家自然科学基金项目、军委装备发展部预研项目、广东省重点研发计划项目、深圳市基础面上项目等，并在Adv. Mater（封面文章，ESI高被引论文）、J. Mater. Chem. A（封面文章）、J. Phys. Chem. C 等学术期刊发表论文20余篇，担任J. Phys. Chem. lett.、Cryst. Growth Des.、J. Cryst. Growth、Can J. Phys.、RSC Adv.、Polycycl. Aromat. Comp.等期刊审稿人。并获得深圳市“孔雀计划海外高层次人才(2016)”及“江苏省优秀博士论文奖(2016)”。\r
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教育经历\r
2010年9月-2015年6月 南京理工大学 博士\r
2013年9月-2014年12月 加州理工学院 联合培养博士\r
2006年9月-2010年6月 南京理工大学 学士\r
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工作经历\r
2018年5月-至今 南方科技大学 研究助理教授\r
2015年6月-2018年5月 深圳光启高等理工研究院 研究员

研究领域

""机器学习（化学反应，材料设计等）\r
有机功能材料输运机制研究\r
含能材料的结构与性质理论研究\r
新型二维材料分子设计及物性调控""""

近期论文

Liang Song, Feng-Qi Zhao, Si-Yu Xu, Cai-Chao Ye*, Xue-Hai Ju*. Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method. Mater. Today Commun. 2020, Doi: 10.1016/j.mtcomm.2020.101804.\r
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Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*, Cai-Chao Ye*. Crystal Morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan in Methanol and Acetic Acid/water Solutions by Spiral Growth Mechanism. Propellants Explos. Pyrotech. 2020, 45, 1125–1132.\r
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Yong-Qiang Li, Hui Dong*, Quan Tao, Cai-Chao Ye, Meng-Meng Yu, Ji-Peng Li, Hui-Fang Zhou, Si-Wei Yang*, Gu-Qiao Ding*, Xiao-Ming Xie. Enhancing the magnetic relaxivity of MRI contrast agents via the localized superacid microenvironment of graphene quantum dots. Biomaterials, 2020, 250, 120056\r
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An-Li Xu‡, Peng He‡, Cai-Chao Ye, Zhi-Duo Liu, Bing-Li Gu, Bo Gao, Yong-Qiang Li, Hui Dong, Da Chen, Gang Wang*, Si-Wei Yang*, Guqiao Ding*. Polarizing Graphene Quantum Dots towards Long-acting Intracellular Reactive Oxygen Species Evaluation and Tumour Detection. ACS Appl. Mater. & Inter., 2020, 12, 9, 10781-10790.\r
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Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*, Cai-Chao Ye*. Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2 -dinitroethylene (FOX-7) by Temperature Tuning. Sci. Rep., 2020, 10, 2317. \r
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Bo Liu, Jian Liu, Jiong Yang, Da Wang, Cai-Chao Ye, De-Yu Wang, Maxim Avdeev, Si-Qi Shi*, Ji-Hui Yang*, Wen-Qing Zhang*. Ab initio thermodynamic optimization of Ni-rich Ni–Co–Mn oxide cathode coatings. J. Power Sources, 2020, 450, 227693.\r
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Rui-Kang Dong, Zheng Mei, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju*, Cai-Chao Ye*. Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water. Int. J. Hydrogen Energ., 2019, 44, 19474-19483.\r
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Cai-Chao Ye*, Qi An, Wen-Qing Zhang, William A. Goddard III*. Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β- to δ-HMX. J. Phys. Chem. C, 2019, 123, 9231−9236.\r
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Bo Liu, Jiong Yang*, Hong-Liang Yang, Cai-Chao Ye, Yuan-Qing Mao, Ji-Ping Wang, Si-Qi Shi, Ji-Hui Yang*, Wen-Qing Zhang*. Rationalizing the interphase stability of Li|doped-Li7La3Zr2O12 via automated reaction screening and machine learning. J. Mater. Chem. A, 2019, 7, 19961-19969.\r
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Si-Wei Yang‡, Wei Li‡, Cai-Chao Ye‡, Gang Wang, He Tian, Chong Zhu, Peng He, Gu-Qiao Ding*, Xiao-Ming Xie*, Yang Liu, Yeshayahu Lifshitz, Shuit-Tong Lee*, Zhen-Hui Kang*, Mian-Heng Jiang. C3N-A 2D Crystalline, Hole-Free, Tunable-Narrow-Bandgap Semiconductor with Ferromagnetic Properties. Adv. Mater., 2017, 1605625. (Cover Paper, ESI High Cited Paper) \r
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Cai-Chao Ye, Qi An, Si-Yu Xu, Xue-Hai Ju*. Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation. Surf. Inter. Anal., 2017, 49, 441–449. \r
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Saber Naserifar, Sergey Zybin, Cai-Chao Ye, William A. Goddard III*. Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling. J. Mater. Chem. A, 2016, 4, 1264-1276. \r
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Jose L. Mendoza-Cortes, Qi An, William A. Goddard III*, Cai-Chao Ye and Sergey V. Zybin, Prediction of the Crystal Packing of Di-tetrazine-tetraoxide (DTTO) Energetic Material. J. Comput. Chem., 2016, 37(2):163-167. \r
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Cai-Chao Ye, Qi An, William A. Goddard III*, Tao Cheng, Wei-Guang Liu, Sergey Zybin, Xue-Hai Ju. Initial Decomposition Reactions of Di-tetrazine-tetroxide (DTTO) from Quantum Molecular Dynamics: Implications for a Promising Energetic Material. J. Mater. Chem. A, 2015, 3, 1972–1978. (Cover Paper) \r
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Cai-Chao Ye, Qi An, Tao Cheng, Sergey Zybin, Saber Naserifar, Xue-Hai Ju, William A. Goddard III*. Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5- triazine-1,3,5-trioxide (MTO3N), promising green energetic materials. J. Mater. Chem. A, 2015, 3, 12044-12050. \r
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Cai-Chao Ye, Qi An, William A. Goddard III*, Tao Cheng, Sergey Zybin, Xue-hai Ju. Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations. J. Phys. Chem. C, 2015, 119(5), 2290–2296. \r
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Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Density functional theory studies of methanol adsorption and decomposition mechanism on Al13 clusters. Can. J. Chem. 2014, 92, 293–298. \r
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Cai-Chao Ye, Jie Sun, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface. Bull. Korean Chem. Soc. 2014, 35(7), 2013–2018. \r
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Si-Wei Yang‡, Cai-Chao Ye‡, Xun Song, Lin He, Lin He, Fang Liao*. Theoretical Calculations Based Synthesis of Poly-(p-phenylenediamine)-Fe3O4 Composite: A Magnetically Recyclable Photocatalyst with Highly Selectivity for Acid Dyes. RSC Advance, 2014, 4, 54810–54818. \r
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Shuai Yan, Siwei Yang, Lin He, Cai-Chao Ye, Xun Song, Fang Liao*. Quantum size effect of poly (o-phenylenediamine) quantum dots: From controllable fabrication to tunable photoluminescence properties. Synthetic Met., 2014, 198, 142-149.