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• Effect of Molecule Coverage on Nitric Oxide Reduction Reaction on Cu(111)

  Haoran Li, Ying Dai, Baibiao Huang, Wei Wei

  2025-03-05

  7384 588 Pages:24-28 Open-access

• Enhancing Optoelectronic Properties of Quasi-2D Ruddlesden–Popper Perovskites via Pseudo–Halogen Doping: A First–Principles Study on Cs₂Pb(SCN)₂Br₂

  Peng Xiong, Jia-Ming Li, Zhi-Mi Zhang, Zhong-Yuan Wang, Jian Wu, Chuan-Jia Tong

  2025-03-05

  7495 550 Pages:81-87 Open-access

• First Principles Calculations on Atomistic Mechanisms of Surface/Interface-Induced Properties and Database Construction

  Zehai Zhang, Lei Tao, Shixuan Du

  2025-03-05

  7477 557 Pages:71-80 Open-access

• Spin Polarization Properties of Benzene Molecule Adsorbed at Fe(100) Surface: First Principles Calculations

  Linlin Cai, Yanli Tian, Xiaobo Yuan, Guichao Hu & Junfeng Ren

  2016-04-01

  24836 1887 Pages:120-129