All Stories

  1. Characterisation of the electronic structure of galvinoxyl free radical by variable energy UPS, XPS and NEXAFS spectroscopy
  2. Proton-coupled electron transfer is the dominant mechanism of reduction of haloacetates by the α-hydroxyethyl radical in aqueous media
  3. Reactions of 2-Propanol Radical with Halogenated Organics in Aqueous Solution: Theoretical Evidence for Proton-Coupled Electron Transfer and Competing Mechanisms
  4. An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues
  5. The study of the electronic structure of some N-heterocyclic carbenes (NHCs) by variable energy photoelectron spectroscopy
  6. Reliability of Density Functional and Perturbation Theories for Calculating Core-Ionization Spectra of Free Radicals
  7. Non-radiative relaxation of UV photoexcited phenylalanine residues: probing the role of conical intersections by chemical substitution
  8. Characterisation of the electronic structure of some stable nitroxyl radicals using variable energy photoelectron spectroscopy
  9. An efficient buffer-mediated control between free radical substitution and proton-coupled electron transfer: dehalogenation of iodoethane by the α-hydroxyethyl radical in aqueous solution
  10. Unraveling the Mechanisms of Nonradiative Deactivation in Model Peptides Following Photoexcitation of a Phenylalanine Residue
  11. Quasiclassical trajectory calculations of hydrogen absorption in the (NaAlH4)2Ti system on a model analytical potential energy surface
  12. Towards understanding a mechanism for reversible hydrogen storage: theoretical study of transition metal catalysed dehydrogenation of sodium alanate
  13. A surprisingly complex aqueous chemistry of the simplest amino acid. A pulse radiolysis and theoretical study on H/D kinetic isotope effects in the reaction of glycine anions with hydroxyl radicals
  14. Signature of the Conformational Preferences of Small Peptides:  a Theoretical Investigation
  15. Theoretical Study of Structure, Vibrational Frequencies, and Electronic Spectra of Polychlorinated Dibenzo-p-dioxins
  16. Fluorocarbonyl oxide: CASSCF/CASPT2 study of structure, cis effect and unimolecular decomposition paths
  17. Ozonolysis of Fluoroethene:  Theoretical Study of Unimolecular Decomposition Paths of Primary and Secondary Fluorozonide
  18. Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set