• Journal Papers

‡ Contribute equally, * Corresponding author

  1. 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.
  2. 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.
  3. 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.
  4. 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) 
  5. 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.
  6. 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.
  7. 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.
  8. 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
  9. 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.202012, 9, 10781-10790.
  10. 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. 
  11. 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.
  12. 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.
  13.  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.
  14.  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.
  15.  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
  16.  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. 
  17.  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. 
  18.  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. 
  19.  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) 
  20.  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. 
  21.  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. 
  22.  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. 
  23.  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. 
  24.  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. 
  25.  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. 
  26.  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. 
  27.  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. 
  28.  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. 
  29.  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
  30.  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. 
  31.  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. 
  32.  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. 
  33.  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. 
  34.  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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