All Stories

  1. Capturing the Capture: Branching Ratios of O2 Addition in Isoprene Peroxy Radicals via Quasiclassical Trajectories
  2. Halving the Barrier to Gas-Phase Oxidation of Bromide by Ozone
  3. Halving the Barrier to Gas-Phase Oxidation of Bromide by Ozone
  4. Transport Cross Sections and Collision Integrals for O($$^{3}$$P)–O($$^{3}$$P) Interaction
  5. Reaction pathways leading to HPALD intermediates in the OH-initiated oxidation of isoprene
  6. Theoretical dynamics studies of the CH3 + HBr → CH4 + Br reaction: effects of isotope substitution and vibrational excitation of CH3
  7. Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions
  8. Experimental and Theoretical Study of the Kinetics of the CH3 + HBr → CH4 + Br Reaction and the Temperature Dependence of the Activation Energy of CH4 + Br → CH3 + HBr
  9. On the Usefulness of the Classical Description of Collision Integrals of Interacting Atoms/Ions. Collision Integrals for O($^{3}$P)-O($^{3}$P) Interaction
  10. Collision Integrals for Nitrogen and Hydrogen Ionized Gas: The Exact Values and Assessment of Approximations
  11. N–H collision integrals with study of repulsive interactions
  12. Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems
  13. Theoretical dynamics studies of the CH3 + HBr → CH4 + Br reaction: integral cross sections, rate constants and microscopic mechanism
  14. Direct method for MD simulations of collision-induced absorption: Application to an Ar–Xe gas mixture
  15. 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
  16. Formation of the BeH+ and BeD+ Molecules in Be+ + H/D Collisions Through Radiative Association
  17. Characterization of the UV-Visible absorption spectra of manganese(III) porphyrins with time-dependent density functional theory calculations
  18. Molecular dynamics calculations of collision-induced absorption in a gas mixture of neon and krypton
  19. On the kinetics and dynamics of the H + O2 (3Σg, −1Δg) => OH + H reaction
  20. Palladium nanoparticles on a pyridinium supported ionic liquid phase: a recyclable and low-leaching palladium catalyst for aminocarbonylation reactions
  21. Collision-induced absorption in Ar–Kr gas mixtures: A molecular dynamics study with new potential and dipole data
  22. Formation of the NH molecule and its isotopologues through radiative association
  23. Flame Inhibition Chemistry: Rate Coefficients of the Reactions of HBr with CH3 and OH Radicals at High Temperatures Determined by Quasiclassical Trajectory Calculations
  24. Heterogeneous azide-alkyne cycloaddition in the presence of a copper catalyst supported on an ionic liquid polymer/silica hybrid material
  25. Hydrogen Sulfide Corrosion of Carbon and Stainless Steel Alloys in Mixtures of Renewable Fuel Sources under Co-Processing Conditions
  26. Double carbonylation of iodoarenes in the presence of reusable palladium catalysts immobilised on supported phosphonium ionic liquid phases
  27. A surface-hopping method for semiclassical calculations of cross sections for radiative association with electronic transitions
  28. Delaminated kaolinites as potential photocatalysts: Tracking degradation of Na-benzenesulfonate test compound adsorbed on the dry surface of kaolinite nanostructures
  29. Investigation of a TiO 2 photocatalyst immobilized with poly(vinyl alcohol)
  30. Surface Characterization of Mechanochemically Modified Exfoliated Halloysite Nanoscrolls
  31. Thin-walled nanoscrolls by multi-step intercalation from tubular halloysite-10Å and its rearrangement upon peroxide treatment
  32. 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
  33. Hydrogen Sulphide Corrosion of Carbon and Stainless Steel Alloys Immersed in Mixtures of Renewable Fuel Sources and Tested Under Co-processing Conditions
  34. Solvent-free aminocarbonylation of iodobenzene in the presence of SILP-palladium catalysts
  35. Dynamics of Complex-Forming Bimolecular Reactions: A Comparative Theoretical Study of the Reactions of H Atoms with O2(3Σg–) and O2(1Δg)
  36. A Quasiclassical Trajectory Study of the Reaction of H Atoms with O2(1Δg)
  37. 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