All Stories

  1. The relationship between activated H2 bond length and adsorption distance on MXenes identified with graph neural network and resonating valence bond theory
  2. Enhancing the thermionic electron emission performance of hafnium with nanocluster doping
  3. Effect of grain boundaries on the work function of hafnium: A first-principles investigation
  4. Highly sensitive tuning of lattice thermal conductivity of graphene-like borophene by fluorination and chlorination
  5. Gaussian approximation potential for studying the thermal conductivity of silicene
  6. Single-layer BiOBr: An effective p-type 2D thermoelectric material
  7. Boron-graphdiyne as an anode material for Li, Na, and K ion batteries with high capacities and low diffusion barriers
  8. Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers
  9. A new C=C embedded porphyrin sheet with superior oxygen reduction performance
  10. Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review
  11. Phase stability and Raman vibration of the molybdenum ditelluride (MoTe2) monolayer
  12. Stability and properties of 2D porous nanosheets based on tetraoxa[8]circulene analogues
  13. Ferromagnetism in MnX2 (X = S, Se) monolayers
  14. Carrier induced magnetic coupling transitions in phthalocyanine-based organometallic sheet
  15. Computational study of porphyrin-based dyes with better performance