TANG, Xingyu

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TANG, Xingyu
Postdoctoral Fellow
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Contact

xingyu.tang atmark icredd.hokudai.ac.jp

VARNEK, Alexandre Group
Principal Investigator
Faculty Members
Postdoctoral Fellows

About the Research

Research Theme

Theoretical and computational chemistry

Keyword

Reaction Mechanism, Organic Chemistry, High Pressure, Machine Learning Force Field

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

  • 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