Search Results

• Nitrogen and Hydrogen Adsorption on the Pyrite ${\rm FeS}_2$ (100) Surface: First-Principles Study

  Xiaolong Hu, Rulin Sun, Yi Cheng, Li Yao, Li Che & Kun Yang

  2018-10-09

  25755 2101 Pages:78-85

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

  Haoran Li, Ying Dai, Baibiao Huang, Wei Wei

  2025-09-05

  241 142 Pages:24-28 Open-access

• A Theoretical Investigation of the Adsorption Activity of DNL-6 by DFT Method

  Dan Zhao, Pei Feng, Keli Han & Xiaofang Chen

  2018-08-15

  36915 3445 Pages:11-17

• A DFT/TDDFT Study on the Luminescence Property and Adsorption Behaviors of a Luminescence MOFs as a Potential Probe for Detecting Formaldehyde

  Shuhe Kang, Zhiqiao Liu, Jiaojie Tan, Ce Hao & Jieshan Qiu

  2014-02-01

  24176 2215 Pages:88-100

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

  Zehai Zhang, Lei Tao, Shixuan Du

  2025-09-05

  254 137 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

  24725 1855 Pages:120-129