All Stories

  1. Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions
  2. Direct method for MD simulations of collision-induced absorption: Application to an Ar–Xe gas mixture
  3. The Role of Zero-Point Vibration and Reactant Attraction in Exothermic Bimolecular Reactions with Submerged Potential Barriers: Theoretical Studies of the R + HBr → RH + Br (R = CH3, HO) Systems
  4. Formation of the BeH+ and BeD+ Molecules in Be+ + H/D Collisions Through Radiative Association
  5. Characterization of the UV-Visible absorption spectra of manganese(III) porphyrins with time-dependent density functional theory calculations
  6. Molecular dynamics calculations of collision-induced absorption in a gas mixture of neon and krypton
  7. On the kinetics and dynamics of the H + O2 (3Σg, −1Δg) => OH + H reaction
  8. Palladium nanoparticles on a pyridinium supported ionic liquid phase: a recyclable and low-leaching palladium catalyst for aminocarbonylation reactions
  9. Collision-induced absorption in Ar–Kr gas mixtures: A molecular dynamics study with new potential and dipole data
  10. Formation of the NH molecule and its isotopologues through radiative association
  11. Flame Inhibition Chemistry: Rate Coefficients of the Reactions of HBr with CH3 and OH Radicals at High Temperatures Determined by Quasiclassical Trajectory Calculations
  12. Heterogeneous azide-alkyne cycloaddition in the presence of a copper catalyst supported on an ionic liquid polymer/silica hybrid material
  13. Hydrogen Sulfide Corrosion of Carbon and Stainless Steel Alloys in Mixtures of Renewable Fuel Sources under Co-Processing Conditions
  14. Double carbonylation of iodoarenes in the presence of reusable palladium catalysts immobilised on supported phosphonium ionic liquid phases
  15. A surface-hopping method for semiclassical calculations of cross sections for radiative association with electronic transitions
  16. Delaminated kaolinites as potential photocatalysts: Tracking degradation of Na-benzenesulfonate test compound adsorbed on the dry surface of kaolinite nanostructures
  17. Investigation of a TiO 2 photocatalyst immobilized with poly(vinyl alcohol)
  18. Surface Characterization of Mechanochemically Modified Exfoliated Halloysite Nanoscrolls
  19. Thin-walled nanoscrolls by multi-step intercalation from tubular halloysite-10Å and its rearrangement upon peroxide treatment
  20. Mono- and double carbonylation of aryl iodides with amine nucleophiles in the presence of recyclable palladium catalysts immobilised on a supported dicationic ionic liquid phase
  21. Hydrogen Sulphide Corrosion of Carbon and Stainless Steel Alloys Immersed in Mixtures of Renewable Fuel Sources and Tested Under Co-processing Conditions
  22. Solvent-free aminocarbonylation of iodobenzene in the presence of SILP-palladium catalysts
  23. Dynamics of Complex-Forming Bimolecular Reactions: A Comparative Theoretical Study of the Reactions of H Atoms with O2(3Σg–) and O2(1Δg)
  24. A Quasiclassical Trajectory Study of the Reaction of H Atoms with O2(1Δg)
  25. The effect of the position of methyl substituents on photophysical and photochemical properties of [Ru(x,x′-dmb)(CN)4]2− complexes: experimental confirmation of the theoretical predictions