About the Research
Research Theme
Theoretical and computational chemistry
Keyword
Research Outline
My previous research focused on the mechanistic analysis of reactions in organic systems under high pressure using theoretical and computational approaches to better design reactions for ordered solid-state materials. At ICReDD, I will focus on a new approach in mechanism analysis and reaction design using the NNP-AFIR method.
Representative Research Achievements
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Triggering dynamics of acetylene topochemical polymerization
X. Tang, X. Dong, C. Zhang, K. Li, H. Zheng, H. Mao, Matter Radiat. Extremes, 2023, 8, 058402
DOI: 10.1063/5.0151609 -
Crystalline C3N3H3 tube (3,0) nano threads
D. Gao, X. Tang, et al., Proc. Nat. Acad. Sci., 2022, 119, e2201165119
DOI: 10.1073/pnas.2201165119 -
Pressure-Induced Hydrogen Transfer in 2-Butyne via a Double CH···π Aromatic Transition State
P. Zhang, X. Tang, et al, J. Phys. Chem. Lett. 2022, 13, 4170–4175
DOI: 10.1021/acs.jpclett.2c00877