Quantum Espresso:周期性体系第一性原理计算

  1. 双自由基作为金属-有机玩具模型Pt3(HIB)2中的拓扑电荷载子, J. Am. Chem. Soc. 2024, DOI: 10.1021/jacs.4c09993
  2. Eco-Friendly Synthesis of Anti-Microbial and Anti-Fungal Binary Metal Oxide Decorated Reduced Graphene Oxide Nanocomposites with Complimenting Density Functional Studies, Journal of Saudi Chemical Society Available online 5 August 2023, 101710, DOI: 10.1016/j.jscs.2023.101710