Publications as first author or corresponding author.
(1) Temperature-and Solvent-Induced Multistep Single-Crystal to Single-Crystal Conversions of Mn (II) Complexes with Diverse Magnetic Properties, Crystal Growth & Design, 2025, 25, 9, 2792–2797.
(通讯作者，计算与实验结合论文 )
(2)Identifying iodide-ion regulation of early-stage zinc nucleation and growth for high-rate
anode-free zinc metal batteries, EES, 2024, 17, 7372.
（共同一作，计算与实验结合论文）
(3)Near-infrared-II photothermal conversion and magnetic dynamic regulation in [Ln3Rad2]
aggregation by rigidity modification of nitronyl nitroxide, Inorganic Chemistry Frontiers, 2024, 11, 8421.
(通讯作者，配合物磁机理论文)
(4)Extending Cycling Life Beyond 300 000 Cycles in Aqueous Zinc Ion Capacitors Through Additive Interface Engineering, Small, 2024, 20, DOI:10.1002/smll.202308282.
（共同一作，计算与实验结合论文）
(5)Platinum Compound on Gold–Magnesia Hybrid Structure: A Theoretical Investigation on Adsorption, Hydrolysis, and Interaction with DNA Purine Bases, Nanomaterials, 2024, 14(24), 2027.
(第一作者兼通讯作者，第一性原理计算论文)
(6)Recent Advances of Magnetite (Fe3O4)-Based Magnetic Materials in Catalytic Applications, Magnetochemistry, 2023, 9, 110.
（通讯作者，综述论文）
(7)Formic acid formation via direct hydration reaction (CO+H2O→HCOOH) on magnesia-silver composite, Applied Surface Science, 2023, 607, 155067.
（第一作者兼通讯作者，第一性原理计算论文）
(8)Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony, Molecules, 2023, 28, 1358.
（第一作者，第一性原理计算论文）
(9)Tuning Nuclearity of Biradical-Ln Functional Compounds with Single-Molecule Magnet Behavior and Near-Infrared Luminescence, Crystal Growth & Design, 2023, 23, 612-619.
（通讯作者，配合物磁机理论文）
(10)Unveiling the interaction profile of cisplatin with gold-supported magnesia film,
Applied Surface Science, 2021, 540, 148365.
（第一作者兼通讯作者，第一性原理计算论文）
(11) Multifunctional properties existing in Ln–nitronyl nitroxide single-chain magnets,
Journal of Materials Chemistry C, 2021, 9, 294-302.
（通讯作者，配合物磁机理论文）
(12) Multifunctional properties of {CuLn} systems involving nitrogen-rich nitronyl nitroxide: single-molecule magnet behavior, luminescence, magnetocaloric effects and heat capacity,
Dalton Transactions, 2021, DOI: 10.1039/d0dt04344c.
（通讯作者，配合物磁机理论文）
(13)Highly Efficient Conversion of Propargylic Amines and CO2 Catalyzed by Noble-Metal-Free [Zn-116] Nanocages,
Angewandte Chemie International Edition, 2020, 59, 8586-8593.
（共同一作，计算与实验结合论文）
(14)Generation of molybdenum hydride species via addition of molecular hydrogen across metal-oxygen bond at monolayer oxide/metal composite interface,
International Journal of Hydrogen Energy, 2020, 45, 2975-2988.
（第一作者，第一性原理计算论文）
(15)Homolytic cleavage of water on magnesia film promoted by interfacial oxide - metal nanocomposite,
Applied Surface Science, 2019, 487, 1222-1232.
（第一作者，第一性原理计算论文）
(16)Steering reduction and decomposition of peroxide compounds by interface interactions between MgO thin film and transition-metal support,
Applied Surface Science, 2018, 459, 812-821.
（第一作者，第一性原理计算论文）
(17)Heterolytic dissociative adsorption state of dihydrogen favored by interfacial defects,
Applied Surface Science, 2018, 433, 862–868.
（第一作者，第一性原理计算论文）
(18) Remarkably Strong Chemisorption of Nitric Oxide on Insulating Oxide Films Promoted by Hybrid Structure,
Journal of Physical Chemistry C, 2017, 121, 21482–21490.
（第一作者，第一性原理计算论文）
(19)Splitting methanol on ultra-thin MgO(100) films deposited on a Mo substrate,
Phys. Chem. Chem. Phys., 2017, 19, 7245-7251.
（第一作者，第一性原理计算论文）
(20)Strain-induced water dissociation on supported ultrathin oxide films,
Scientific Reports, 2016, 6, 22853.
（第一作者，第一性原理计算论文）
(21) Generation of highly reactive oxygen species on metal-supported MgO(100) thin films,
Phys. Chem. Chem. Phys., 2016, 18, 25373-25379.
（第一作者，第一性原理计算论文）
(22)Unusual dissociative adsorption of H-2 over stoichiometric MgO thin film supported on molybdenum,
Applied Surface Science, 2016, 366: 166-172.
（第一作者兼通讯作者，第一性原理计算论文）
(23)First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters,
Journal of Molecular Modeling, 2016, 22: 133.
（第一作者兼通讯作者，第一性原理计算论文）
(24)Ruthenium and osmium carbonyl nitrosyl complexes: Matrix infrared spectra and density functional calculations for M(CO)(2)(NO)(2) and M(CO)(NO) (M = Ru, Os),
Chemical Physics, 2012, 407:134-142.
（第一作者，计算与实验结合论文）