Science (2), Nat. Catal. (2), Nat. Nanotechnol. (1), Nat. Energy (1), Nat. Commun. (13), J. Am. Chem. 

Soc. (5), Angew. Chem. Int. Ed. (7), Phys. Rev. Lett. (1), Chem (3), J. Phys. Chem. Lett. (7), Adv. Mater. (2)

1. Toward computational design of chemical reactions with reaction phase diagram,

   WIREs Comput. Mol. Sci., 2021, 11, 5, e1514 (invited review).

2. Electrochemical synthesis of ammonia from nitric oxide using a copper-tin alloy catalyst,

   Nat. Energy, 2023, 8, 1273-1283.

3. Direct electrochemical ammonia synthesis from nitric oxide,

    Angew. Chem. Int. Ed., 2020, 59, 9711-9718.

4. Steering from electrochemical denitrification to ammonia synthesis,

   Nat. Commun., 2023, 14: 112.

5. Enhancing  the stability of cobalt spinel oxide towards sustainable oxygen evolution in acid,

    Nat. Catal., 2022, 5, 109-118.

6. Understanding the product selectivity of syngas conversion on ZnO surfaces with complex reaction network 

    and structural evolution, ACS Catal., 2021, 11, 12264-12273.

7. Computational insights on structural sensitivity of cobalt in NO electroreduction to ammonia and hydroxylamine,

    J. Am. Chem. Soc., 2024, 146, 13974-13982.

8. Computational insights for electrocatalytic synthesis of glycine,

    ACS Catal., 2024, 14, 13381-13389.

9. Towards Rational Design of Confined Catalysis in Carbon Nanotube by Machine Learning and Grand Canonical 

    Monte Carlo Simulations,

    Angew. Chem. Int. Ed., 2025, e202421552.

10. Adaptive Electric Fields Embedded Electrochemical Barrier Calculations, 

     J. Phys. Chem. Lett., 2023, 14, 685-693.