Publications

  • Journal Papers

‡ Contribute equally, * Corresponding author

  1. Yu-Xiao Cheng, Ying Zhao, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*, Cai-Chao Ye*. ReaxFF simulations on the combustion of Al and n-butanol nanofluidFuel2022, 330, 125465.
  2. Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*, Cai-Chao Ye*Onset of catalytic activity of graphene nanosheets in reaction with energetic materials evaluated by ReaxFF molecular dynamics simulationSurf. Interfaces, 2022, 31, 102024.
  3. Yifan Liu‡, Caichao Ye‡, Shu-Na Zhao, Yunyan Wu, Chao Liu, Jiangfeng Huang, Liang Xue, Jingwen Sun, Wenqing Zhang, Xin Wang, Pan Xiong*, Junwu Zhu*. A dual-site doping strategy for developing efficient perovskite oxide electrocatalysts towards oxygen evolution reactionNano Energy2022, 99, 107344.
  4. Xiaoqiang Feng, Zhiduo Liu, Guanglin Zhang, Shan Zhang, Shuiping Huang, Zhengyi He, Genwang Wei, Siwei Yang, Yangguang Zhu, Caichao Ye*, Cheng-Te Lin*, Guqiao Ding, Gang Wang*. Natural Graphene Plasmonic Nano-Resonators for Highly Active Surface-Enhanced Raman Scattering PlatformsEnerg. Environ. Mater.2022,  DOI: 10.1002/eem2.12394.
  5. Zhengyi He, Lingyan Yu, Gang Wang*, Caichao Ye*, Xiaoqiang Feng, Li Zheng, Siwei Yang, Guanglin Zhang, Genwang Wei, Zhiduo Liu, Zhongying Xue*, Guqiao Ding. Investigation of a Highly Sensitive Surface-Enhanced Raman Scattering Substrate Formed by a Three-Dimensional/Two-Dimensional Graphene/Germanium Heterostructure.  ACS Appl. Mater. Interfaces2022, 14, 12, 14764–14773.
  6. Zhizai Li‡, Siwei Yang‡, Caichao Ye‡, Gang Wang*, Bo Ma, Huanhuan Yao, Qian Wang, Guoqiang Peng, Qiang Wang, Hao-Li Zhang,*, Zhiwen Jin*. Ordered Element Distributed C3N Quantum Dots Manipulated Crystallization Kinetics for 2D CsPbI3 Solar Cells with Ultra-High PerformanceSmall, 2022, 18(15), 2108090. (Cover Paper) 
  7. Du Chen‡, Feng Jiang‡, Liang Fang‡, Yong-Bin Zhu, Cai-Chao Ye, Wei-Shu Liu*. Machine Learning Assisted Discovering of New M2X3-type Thermoelectric MaterialsRare Metals2022,  41(5), 1543-1553.
  8. Mingming Zhou, Caichao Ye, Dong Xiang*. Theoretical Studies on the Role of Guest in α-CL-20/Guest CrystalsMolecules, 2022, 27(10), 3266.
  9. Yang Song, Caichao Ye, Xue Yu, Jiayu Tang, Yunxia Zhao, Wei Cai*. Electron-induced enhanced interfacial interaction of the CuO/BiOCl heterostructure for boosted CO2 photoreduction performance under simulated sunlightAppl. Surf. Sci2022, 583, 152463. 
  10. Yun-Yan Wu‡, Cai-Chao Ye‡, Lei Yu‡, Yi-Fan Liu, Jiang-Feng Huang Jia-Bao Bi, Liang Xue, Jing-Wen Sun, Juan Yang, Wen-Qing Zhang, Xin Wang, Pan Xiong*, Jun-Wu Zhu*. Soft template-directed interlayer confinement synthesis of a Fe-Co dual single-atom catalyst for Zn-air batteriesEnergy Storage Mater.2022, 45, 805-813.
  11. Yue-Ji Cai, Wei-Kang Wang, Xuan-Xuan Cao, Ling-Fei Wei, Cai-Chao Ye, Chun-Feng Meng, Ai-Hua Yuan*, Huan Pang*, Chao Yu*. Synthesis of Tostadas-Shaped Metal-Organic Frameworks for Remitting Capacity Fading of Li-Ion Batteries. Adv. Func. Mater. 2022, 32, 2109927.
  12. Javad Safaei, Seyed Mostafa Hosseinpour Mashkani, Hao Tian, Cai-Chao Ye*, Pan Xiong*, Guo-Xiu Wang*. Self-Assembled NbOPO4 Nanosheet/Reduced Graphene Oxide Heterostructure for Capacitive Desalination. ACS Appl. Nano Mater., 2021, 4(11), 12629-12639.
  13. Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*, Cai-Chao Ye*. ReaxFF study on combustion mechanism of ethanol/nitromethane. Fuel, 2021, 303, 121221.
  14. Xiaozhe Zhang, Na Li, Jun Zhang, Yanshen Zhang, Xiaoli Yang, Yifan Luo, Bobo Zhang, Zhixue Xu, Zhenhua Zhu, Xiuyan Yang, Yuan Yan, Biao Lin, Shen Wang, Da Chen, Caichao Ye, Yan Ding, Mingliang Lou, Qingcui Wu, Zhanfeng Hou, Keren Zhang, Ziming Liang, Anqi Wei, Bianbian Wang, Changhe Wang, Nan Jiang, Wenqing Zhang, Guozhi Xiao, Cong Ma, Yan Ren, Xiangbing Qi, Weiping Han, Chao Wang*, Feng Rao*. 5-IP7 is a GPCR messenger mediating neural control of synaptotagmin-dependent insulin exocytosis and glucose homeostasis. Nat. Metab., 2021, 3, 1400–1414.
  15. Liang Song, Feng-Qi Zhao, Si-Yu Xu, Cai-Chao Ye*, Xue-Hai Ju*. Molecular dynamic insight into aluminum nanoparticles self-encapsulated by CNTs and their oxygen ignition. Mater. Today Commun., 2021, 28, 102628.
  16. Jun-Xian Zhang, Yu Xia, Cai-Chao Ye, Hai-Fa Qiu, Nian-Ji Zhang, Guo-Xin Yin, Guang-Yuan Ren, Chun-Hua Chen*, Yu-Ping Yuan*, Hsing-Lin Wang*. Layered Hexaphenylbenzene (HPB) Derivatives with Pseudo-2D Structure for High-Performance Li Ion Batteries. Energy Storage Mater., 2021, 42, 109-117.
  17. Yuan-Qing Mao, Hong-Liang Yang, Ye Sheng, Ji-Ping Wang, Runhai Ouyang, Cai-Chao Ye*, Jiong Yang*, Wen-Qing Zhang. Prediction and Classification of Formation Energy for Binary Compounds by Machine Learning: An Approach Without Crystal Structure Information. ACS Omega, 2021, 6, 22, 14533-14541.  (Cover Paper) 
  18. Man Ou‡, Jin-Ke Li‡, Yuan-Zhao Chen, Shi-Peng Wan, Shu-Lin Zhao, Jing Wang, Yu-Ping Wu, Cai-Chao Ye*, Yu-Hui Chen*. Formation of noble-metal-free 2D/2D ZnmIn2Sm+3 (m = 1, 2, 3)/MXene Schottky heterojunction as an efficient photocatalyst for hydrogen evolution. Chem. Eng. J., 2021, 424, 130170.
  19. 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 methodMater. Today Commun., 2021, 26, 101804.
  20. 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 MechanismPropellants Explos. Pyrotech., 2020, 45, 1125–1132.
  21. 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
  22. 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. Interfaces202012, 9, 10781-10790.
  23. 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. 
  24. 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.
  25. 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.
  26.  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.
  27.  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. A2019, 7, 19961-19969.
  28.  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
  29.  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. 
  30.  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. A2016, 4, 1264-1276. 
  31.  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. 
  32.  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. A2015, 3, 1972–1978. (Cover Paper) 
  33.  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. 
  34.  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. C2015, 119(5), 2290–2296. 
  35.  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. 
  36.  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. 
  37.  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 Advance2014, 4, 54810–54818. 
  38.  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. 
  39.  Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. A DFT Study of Adsorption and Decomposition of Hexahydro-1,3,5-trinitro-1,3,5-triazine Molecule on Mg(0001) Surface. J. Mol. Model. 2013, 19, 4459-4465. 
  40.  Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. DFT studies on Adsorption and decomposition mechanism of FOX-7 on Al13 Clusters. Can. J. Chem. 2013, 91, 1207–1212. 
  41.  Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations. J. Mol. Model. 2013, 19, 2451-2458. 
  42.  居学海*, 叶财超, 徐司雨. 含能材料的量子化学计算与分子动力学模拟综述火炸药学报, 2012, 4, 35(2), 1~9
  43.  Cai-Chao Ye, Xue-Hai Ju*, Feng-qi Zhao, Si-yu Xu. Adsorption and Decomposition Mechanism of 1,1-Diamino-2,2-dinitroethylene on Al(111) Surface by Periodic DFT Calculations. Chinese J. Chem. 2012, 30, 2539-2548. 
  44.  Cai-Chao Ye, Feng-qi Zhao, Xue-Hai Ju*. Strain Energy Calculations of Caged Silanes. Phosphorus Sulfur Silicon Relat. Elem., 2012, 187 (8), 997-1002. 
  45.  Li-Feng Xie, Cai-Chao Ye, Xue-Hai Ju*, Feng-Qi Zhao. Theoretical Study on Dimers of 2,6-Diamino-3,5-dinitropyridine and its N-oxide. J. Struct. Chem., 2012, 53(4), 659-664. 
  46.  Peng Liu, Zhuo Liu, Cai-Chao Ye, Jia-Jun Fu, Ying Wang*, Xiao-dong Liu. Synthesis, Structure and Fluorescence Study of 3-Bromo-7-methyloxy-4-methylcoumarin. Chinese J. Struct. Chem. 2012, 31(4), 485-490. 
  47.  Cai-Chao Ye, Li-Feng Xie, Xue-Hai Ju*. Theoretical Study on Thermodynamic Properties and Stabilities of n-Silanes. Phosphorus Sulfur Silicon Relat. Elem.2011, 186 (9), 1948-1961. 

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