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  • Microstructure evolution and properties of liquid Fe-P with different phosphorus content: molecular dynamic investigation
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    Journal of molecular modeling. 2025 Apr 10;31(5):137. DOI:10.1007/s00894-025-06350-7
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    Journal of molecular modeling. 2025 Apr 7;31(5):133. DOI:10.1007/s00894-025-06358-z
  • Molecular docking of Cu(II) and Zn(II) complexes for tyrosinase inhibition and drug loading on boron nitride nanotube scaffolds using Monte Carlo simulations
    基于蒙特卡罗模拟的铜(ii)和锌(ii)配合物的多巴胺酶抑制及药载量的分子对接研究及氮化硼纳米管支架上的药物负载量研究

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    Journal of molecular modeling. 2025 Apr 7;31(5):135. DOI:10.1007/s00894-025-06355-2
  • Theoretical study on the structures and properties of neutral and anionic molecular clusters Y6Sn0/- (n = 1-12)
    Y6Sn0/-（n = 1-12）分子簇的结构和性质的理论研究

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    Journal of molecular modeling. 2025 Apr 7;31(5):136. DOI:10.1007/s00894-025-06362-3
  • Theoretical study of the nature of σ-hole regium bond between CuX/AgX/AuX and pyridine
    关于CuX/AgX/AuX与吡啶分子间σ孔穴区相互作用的理论研究

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    Journal of molecular modeling. 2025 Apr 7;31(5):134. DOI:10.1007/s00894-025-06360-5
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