材料基因组研究院

叶财超

材料基因组研究院

研究助理教授

yecc@sustc.edu.cn


教育经历

2010年9月-2015年6月  南京理工大学  博士

2006年9月-2010年6月  南京理工大学  学士 


工作经历

2018年5月起                          南方科技大学  研究助理教授

2015年6月-2018年5月           深圳光启高等理工研究院  博士后研究员

2013年9月-2014年12月         加州理工学院  访问学者 


交叉研究领域

含能材料的结构与性质理论研究、新型二维材料分子设计及性质研究等 


所获荣誉

深圳市海外高层次人才(孔雀计划)C类

江苏省优秀博士学位论文

国家留学基金委公派留学奖学金 


代表文章

1. 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)

2. 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.

3. 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.

4. 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. Adv. Mater., 2017, 1605625. (Inside Cover Paper)

5. 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.

6. 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.

7. 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.

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 clusters. 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. Bull. 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. 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.

12. 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.

13. 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.

14. 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.

15. 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.

16. 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.

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. J. Struct. Chem., 2012, 53(4), 659-664.

18. 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.

19. 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.


联系方式

yecc@sustc.edu.cn