Faculty

YE Cai-chao
Research Assistant Professor
yecc@sustc.edu.cn

Education

2010.09-2015.06,   Nanjing University of Science and Technology, PhD

2006.09-2010.06,   Nanjing University of Science and Technology, Bachelor

 

Work Experience

2018.05 to now,            Southern University of Science and Technology of China, Research Assistant Professor

2015.06-2018.05,   Kuang-Chi Institute of Advanced Technology, Postdoctor

2013.09-2014.12,   California Institute of Technology, Visiting Scholar

 

Research Area

Structure and properties of energetic materials, Molecular design and properties study of new 2D materials, Machine Learning. etc.

 

Honor

Shenzhen Peacock Plan C Level;

Outstanding Doctoral Dissertation of Jiangsu Province ;

CSC Scholarship for Studying Abroad ;

 

Publications

  1. Siwei Yang, Wei Li (co-first), Cai-Chao Ye (co-first), Gang Wang, He Tian, Chong Zhu, Peng He, Guqiao Ding*, Xiaoming Xie*, Yang Liu, Yeshayahu Lifshitz, Shuit-Tong Lee*, Zhenhui Kang*, Mianheng Jiang, C3N-A 2D Crystalline, Hole-Free, Tunable-Narrow-Bandgap Semiconductor with Ferromagnetic Properties. Mater., 2017, 1605625. (Inside Cover Paper)
  2. 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. Inter. Anal., 2017, 49, 441–449.
  3. 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. Mater. Chem. A, 2016, 4, 1264-1276.
  4. 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. Comput. Chem., 2016, 37(2):163-167.
  5. 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. (Back Cover Paper)
  6. 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. Mater. Chem. A, 2015, 3, 12044-12050.
  7. 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.
  8. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Density functional theory studies of methanol adsorption and decomposition mechanism on Al13 Can. J. Chem. 2014, 92, 293–298.
  9. 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. Korean Chem. Soc. 2014, 35(7), 2013–2018.
  10. Si-Wei Yang, Cai-Chao Ye (co-first), 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.
  11. 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.
  12. 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. Mol. Model. 2013, 19, 4459-4465.
  13. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. DFT studies on Adsorption and decomposition mechanism of FOX-7 on Al13 Can. J. Chem. 2013, 91, 1207–1212.
  14. 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. Mol. Model. 2013, 19, 2451-2458.
  15. 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.
  16. 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.
  17. 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. Struct. Chem., 2012, 53(4), 659-664.
  18. 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.
  19. 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.