理论与计算化学——过渡金属催化反应机理与选择性，小分子催化反应机制

1. Qi, Ting; Fu, Shuai; Zhang, Xiang; Liu, Ting-Hao; Li, Qing-Zhu; Gou, Chuan; Li, Jun-Long*; Theoretical Insight into the Origins of Chemo- and Diastereoselectivity in the Palladium-Catalysed (3+2) Cyclisation of 5-Alkenyl Thiazolones, Org. Chem. Front., 2021, 8(22): 6203–6214.
2. Huang, Qian-Wei#; Qi, Ting#; Liu, Yue; Zhang, Xiang; Li, Qing-Zhu; Gou, Chuan; Tao, Ying-Mao; Leng, Hai-Jun; Li, Jun-Long*; Lewis Acid/Bronsted Base-Assisted Palladium Catalysis: Stereoselective Construction of Skeletally Diverse SpiroKetolactams from Vinylethylene Carbonates, ACS Catal., 2021, 11(16): 10148–10158. (共同一作)
3. Zhong, Ya-Jun#; Qi, Ting #; Ji, Yan-Ling #; Huang, Hua; Zhang, Xiang; Leng, Hai-Jun; Peng, Cheng; Li, Jun-Long*; Han, Bo*; Highly Chemoselective [2+1] Annulation of alpha-Alkylidene Pyrazolones with alpha-Bromonitroalkenes: Synthesis of PyrazoloneBased Vinylcyclopropanes and Computational Studies. J. Org. Chem. 2021, 86(3): 2582–2592.
4. Qi, Ting; Huang, Zhou; Xie, Hong; Yang, Hong-Mei; Si, Zhen-Bing; Lyu, Ya-Jing; Liu, Li-Juan; Zhang, Jin-Feng; Yang, Hua-Qing*; Hu, Chang-Wei; Cooperative Interaction of Sodium and Chlorine Ions with beta-Cellobiose in Aqueous Solution from Quantum Mechanics and Molecular Dynamics, Cellulose, 2020, 27(12): 6793–6809.
5. Qi, Ting; Si, Zhen-Bing; Liu, Li-Juan; Yang, Hong-Mei; Huang, Zhou; Yang, Hua-Qing*; Hu, Chang-Wei; Mechanisic Study on Cellobiose Conversion to 5-Hydroxymethylfurfural Catalyzed by Brønsted Acid with Counterpart Anions in Aqueous Solution, Phys. Chem. Chem. Phys., 2020, 22(17): 9349–9361.
6. Qi, Ting; He, Meng-Fu; Zhu, Liang-Fang; Lyu, Ya-Jing; Yang, Hua-Qing*; He, Chang-Wei*; Cooperative Catalytic Performance of Lewis and Bronsted Acids from AlCl3 Salt in Aqueous Solution toward Glucose-to-Fructose Isomerization, J. Phys. Chem. C, 2019, 123(8): 4879–4891.
7. Qi, Ting; Lyu, Ya-Jing;Wang, Zhao-Meng;Yang, Hua-Qing*;Hu, Chang-Wei; Regular Patterns of the Effects of Hydrogen-containing Additives on the Formation of CdSe Monomer. Phys. Chem. Chem. Phys., 2018, 20(32): 20863−20873.
8. Qi, Ting; Yang, Hua-Qing*; Whitfield, Dennis M.; Yu Kui*, Hu, Chang-Wei Insights into the Mechanistic Role of Diphenylphosphine Selenide, Diphenylphosphine, and Primary Amines in the Formation of CdSe Monomers. J. Phys. Chem. A, 2016, 120(6): 918−931.
9. Yang, Hong-Mei; Qi, Ting; Xiang, Bo; Xie, Hong; Liu, Li-Juan; Huang, Zhou; Yang, Hua-Qing*; Hu, Chang-Wei; Theoretical Insights into the Cooperative Catalytic Mechanism of a PW-Containing Keggin Heteropolyacid Anion and Ethanol toward Conversion of Fructose into 5-Ethoxymethylfurfural in Ethanol Solution.ACS Sustainable Chem. Eng. 2021, 9, 14789−14799.
10. Xie, Hong; Qi, Ting; Lyu Ya-Jing; Zhang, Jin-Feng; Si, Zhen-Bing; Liu Li-Juan; Zhu, Liang-Fang; Yang, Hua-Qing*; Hu, Chang-Wei; Molecular Mechanism Comparison of Decarbonylation with Deoxygenation and Hydrogenation of 5-Hydroxymethylfurfural Catalyzed by Palladium Acetate. Phys. Chem. Chem. Phys., 2019, 21(7): 3795–3804.
11. Ren, Li-Ke; Zhu, Liang-Fang; Qi, Ting; Tang, Jin-Qiang, Yang, Hua-Qing*; Hu, Chang-Wei*; Performance of Dimethyl Sulfoxide and Brønsted Acid Catalysts in Fructose Conversion to 5-Hydroxymethylfurfural. ACS Catal., 2017, 7(3): 2199−2212.
12. Xiang, Bo; Wang Yue; Qi, Ting; Yang Hua-Qing*; Hu Chang-Wei*; Promotion Catalytic Role of Ethanol on Brønsted Acid for the Sequential Dehydration-etherification of Fructose to 5-Ethoxymethylfurfural. J. Catal., 2017, 352, 586–598.
13. Yu Kui*; Liu Xiang-Yang; Qi, Ting; Yang Hua-Qing*; Whitfield, Dennis M.; Chen, Queena Y.; Huisman, Erik J. C.; Hu, Chang-Wei; General Low-temperature Reaction Pathway from Precursors to Monomers before Nucleation of Compound Semiconductor Nanocrystals. Nat. Commun., 2016, 7(1), 12223.

纵向课题：
1.主持化学合成与污染控制四川省重点实验室开放课题项目, 《新型界面可控的Au(或Pt)/CdTeSe半导体复合材料及其光催化剂的应用》, CSPC202110，2021-2024。
2.主持抗生素研究与再评价四川省重点实验室开放课题项目, 《基于α-卤代醛构筑含卤代季碳中心的环化反应机理及其抗菌活性研究》, ARRLKF19-14, 2020-2021。
横向课题：
1. 成都中医药大学横向项目，钯/有机协同催化新型烯基碳酸酯多样性环化反应及其机制研究，2023-01至2025-12，11.5万元，在研，主持。