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1. K Yang, Y Li, R Wang, Q Li, B Huang*, X Guo, Z Zhu, T Su, H Lü, Synthesis of Dual-Active-Sites Ni-Ni2In catalysts for selective hydrogenation of furfural to furfuryl alcohol, Fuel 2022, 325, 124898
2. L Cai, J Zhou, X Chen, B Huang, W Hu, D Yuan, Pt-based intermetallic compounds with tunable activity and selectivity toward hydrogen production from formic acid, Applied Surface Science 2022, 597, 153530
3. X Guo, X Gan, H Niu, B Huang*, W Hu, Unraveling the mechanisms of aluminum solidification under hyper-gravity condition from molecular dynamics simulations, Journal of Applied Physics 2022, 132 (2), 025101
4. X Deng, Y Xiao, Y Ma, B Huang*, W Hu*, The Microstructural Evolution of Nickel Single Crystal under Cyclic Deformation and Hyper-Gravity Conditions: A Molecular Dynamics Study, Metals 2022, 12 (7), 1128
5. Y Xiao, X Deng, Y Ma, B Huang*, W Hu*, Molecular dynamics study of fatigue behavior of nickel single crystal under cyclic shear deformation and hyper-gravity condition, Modelling and Simulation in Materials Science and Engineering, 2022, 30 055006
6. Tan J, Jian Z, Xiao S*, Li X, Wang K, Wang L, Huang B, Deng H, Zhu W, Hu W, The mechanism of plasticity and phase transition in iron single crystals under cylindrically divergent shock loading, Int. J. Mech. Sci., 2022, 217, 107032
7. Xiong T, Huang B*, Wei J, Yao X, Xiao R, Zhu Z, Yang F, Huang Y, Yang H, Tang J, Unveiling the promotion of accelerated water dissociation kinetics on the hydrogen evolution catalysis of NiMoO4 nanorods. J. Energy Chem. 2022, 67 805
8. Zhou J, Yuan D*, Huang B*, Xie T, Cai L, Hu W, Highly effective Ru-based Heusler alloy catalysts for N2 activation: A theoretical study, Appl Surf Sci, 2022, 575, 151658
9. Huang B*, Wang B, Wu S, Guegan F, Hu W, Frapper G*, Predicted Polymeric and Layered Covalent Networks in Transition Metal Pentazolate M(cyclo-N5)x Phases at Ambient and High Pressure: Up to 20 Nitrogen Atoms per Metal, Chem. Mater. 2021, 33, 13, 5298
10. Lan F, Wang Q, Chen H, Chen Y, Zhang Y, Huang B, Liu H, Liu J, Li R*, Preparation of Hydrophilic Conjugated Microporous Polymers for Efficient Visible Light-Driven Nicotinamide Adenine Dinucleotide Regeneration and Photobiocatalytic Formaldehyde Reduction, ACS Catal. 2020, 10, 21, 12976
11. Xu C, Wei J, Huang B*, Meng X, Xiao S, Deng H, Hu W, Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations, J. Alloys Compd. 2020, 835:155212
12. Xiong Y, Li X, Xiao S, Deng H, Huang B, Zhu W, Hu W*，Effect of particle packing and density on shock response in ordered arrays of Ni+ Al nanoparticles, Phys. Chem. Chem. Phys. 2019, 21:7272.
13. Xiong Y, Li X, Xiao S, Deng H, Huang B, Zhu W, Hu W*，Molecular dynamics simulations of shock loading of nearly fully dense granular Ni–Al composites, Phys. Chem. Chem. Phys. 2019, 21:20252.
14. Huang B, Frapper G*, Barium-Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds, Chem. Mater. 2018, 30:7623.
Huang B, Frapper G*, Pressure-induced polymerization of CO2 in lithium-carbon dioxide phases , J. Am. Chem. Soc., 2018, 140: 413
15. Angot E, Huang B, Levelut C, Le Parc R, Hermet P, Pereira A S, Aquilanti G, Frapper G, Cambon O, Haines J, Experimental a nd first-principles calculation study of the pressure-induced transitions to ametastable phase in GaPO4 a nd in the solid solution AlPO4-GaPO4”, Phys. Rev. Materials, 2017, 1:033607
16. Yu S, Huang B, Zeng Q, Oganov A, Zhang L, Frapper G*, Emergence of novel polynitrogen molecule-like species, covalent chains, a nd layers in magnesium-nitrogen MgxNy phases under high pressure, J. Phys. Chem. C, 2017, 121:11037
17. Yu S, Zeng Q, Oganov A*, Frapper G*, Huang B, Niu H a nd Zhang L, First-principles study of Zr–N crystalline phases: phase stability, electronic a nd mechanical properties, RSC Adv., 2017,7: 4697
18. Yu S, Huang B, Jia X, Zeng Q, Oganov A*, Zhang L, Frapper G*, Exploring the real ground-state structures of molybdenum dinitride, J Phys Chem C. 2016, 120:11060
19. Huang B, Shang J*, Liu Z, Chen Y, Atomic simulation of bcc niobium Σ5<001>{310} grain boundary under shear deformation, Acta Mater. 2014,77:1
主持项目：
凝固技术国家重点实验室开放课题 2020.01-2021.12 《超重力条件下铝铜合金凝固过程的原子模拟》 主持
国家自然科学基金青年项目 2020.01-2022.12 《碱金属-碳-二氧化氮高能量密度材料的高通量结构筛选与物性研究》 主持
湖南省自然科学基金青年项目 2019.01-2021.12 《高压下碱土金属氮化物的晶体结构预测与分析》 主持
参与项目：
国家重点研发计划：《高通量多尺度材料模拟与性能优化设计平台》参与，技术骨干
国家重点研发计划：《聚变堆金属材料中子辐照计算模拟》参与，技术骨干
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