All Stories

  1. Fe-porphyrin carbon matrix as a bifunctional catalyst for oxygen reduction and CO2 reduction from theoretical perspective
  2. Modification of the emission colour and quantum efficiency for oxazoline- and thiazoline-containing iridium complexes via different N^O ligands
  3. Enhancing the electronic properties and quantum efficiency of sulfonyl/phosphoryl-substituted blue iridium complexes via different ancillary ligands
  4. The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective
  5. A theoretical study on supramolecularly-caged positively charged iridium(iii) 2-pyridyl azolate derivatives as blue emitters for light-emitting electrochemical cells
  6. Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone–Wales defect rings
  7. DFT studies on the mechanism of veratryl alcohol oxidation catalyzed by Cu–phen complexes
  8. Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid
  9. Enhancing the blue phosphorescence of iridium complexes with a dicyclometalated phosphite ligand via aza-substitution: a density functional theory investigation