All Stories

  1. Elucidating the Electronic Structure and Magnetic and Conducting Properties of μ-Oxo Mn-phthalocyanine [MnPc(CN)]2O Complex
  2. Copper–nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
  3. Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal
  4. Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites
  5. Evaluation of the Giant Ferromagnetic π–d Interaction in Iron-Phthalocyanine Molecule
  6. On the Electronic Structure of Cu Chlorophyllin and Its Breakdown Products: A Carbon K-Edge X-ray Absorption Spectroscopy Study
  7. Bicarbonate Hydrogenation Catalyzed by Iron: How the Choice of Solvent Can Reverse the Reaction
  8. Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study
  9. Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate
  10. On the nature of hydrogen bonds to platinum(ii) – which interaction can predict their strength?
  11. One Site Is Enough: A Theoretical Investigation of Iron-Catalyzed Dehydrogenation of Formic Acid
  12. Molecular modification of coumarin dyes for more efficient dye sensitized solar cells
  13. Coumarin derivatives for dye sensitized solar cells: a TD-DFT study
  14. Coverage and charge dependent adsorption of butanethiol on the Au(111) surface: A density functional theory study
  15. Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarin
  16. Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells
  17. Electronic structure and optical spectra of catechol on TiO2nanoparticles from real time TD-DFT simulations
  18. Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2Nanoclusters
  19. Methanol and Water Dissociation on TiO2 (110): The Role of Surface Oxygen
  20. Methanol Adsorption and Dissociation on TiO2(110) from First Principles Calculations
  21. Cylodextrins effects in the substitution reaction of 4,4′-bpy for the aquo ligand in aquopentacyanoferrate (II): An estimation of the binding constants of the reactant and the transition state to cyclodextrins