All Stories

  1. Why is it important to study the fragmentation of heterocyclic compounds?

    Article • The Journal of Chemical Physics, August 2024, American Institute of Physics

    Tomasz Wasowicz, Ivan Ljubic

  2. Characterisation of the electronic structure of galvinoxyl free radical by variable energy UPS, XPS and NEXAFS spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Ivan Ljubic

  3. Proton-coupled electron transfer is the dominant mechanism of reduction of haloacetates by the α-hydroxyethyl radical in aqueous media

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Ivan Ljubic

  4. Reactions of 2-Propanol Radical with Halogenated Organics in Aqueous Solution: Theoretical Evidence for Proton-Coupled Electron Transfer and Competing Mechanisms

    Article • The Journal of Physical Chemistry, November 2016, American Chemical Society (ACS)

    Dr Aleksandar Sabljic, Ivan Ljubic

  5. An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Ivan Ljubic

  6. The study of the electronic structure of some N-heterocyclic carbenes (NHCs) by variable energy photoelectron spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Ivan Ljubic

  7. Reliability of Density Functional and Perturbation Theories for Calculating Core-Ionization Spectra of Free Radicals

    Article • Journal of Chemical Theory and Computation, May 2014, American Chemical Society (ACS)

    Ivan Ljubic

  8. Non-radiative relaxation of UV photoexcited phenylalanine residues: probing the role of conical intersections by chemical substitution

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Ivan Ljubic

  9. Characterisation of the electronic structure of some stable nitroxyl radicals using variable energy photoelectron spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Ivan Ljubic

  10. 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

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Marija Bonifacic, Ivan Ljubic

  11. Unraveling the Mechanisms of Nonradiative Deactivation in Model Peptides Following Photoexcitation of a Phenylalanine Residue

    Article • Journal of the American Chemical Society, December 2012, American Chemical Society (ACS)

    Ivan Ljubic

  12. Quasiclassical trajectory calculations of hydrogen absorption in the (NaAlH4)2Ti system on a model analytical potential energy surface

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Ivan Ljubic

  13. Towards understanding a mechanism for reversible hydrogen storage: theoretical study of transition metal catalysed dehydrogenation of sodium alanate

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Ivan Ljubic

  14. 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

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Ivan Ljubic

  15. Signature of the Conformational Preferences of Small Peptides:  a Theoretical Investigation

    Article • The Journal of Physical Chemistry A, September 2007, American Chemical Society (ACS)

    Ivan Ljubic

  16. Theoretical Study of Structure, Vibrational Frequencies, and Electronic Spectra of Polychlorinated Dibenzo-p-dioxins

    Article • The Journal of Physical Chemistry A, April 2006, American Chemical Society (ACS)

    Dr Aleksandar Sabljic, Ivan Ljubic

  17. Fluorocarbonyl oxide: CASSCF/CASPT2 study of structure, cis effect and unimolecular decomposition paths

    Article • Chemical Physics, March 2005, Elsevier

    Ivan Ljubic, Dr Aleksandar Sabljic

  18. Ozonolysis of Fluoroethene:  Theoretical Study of Unimolecular Decomposition Paths of Primary and Secondary Fluorozonide

    Article • The Journal of Physical Chemistry A, March 2005, American Chemical Society (ACS)

    Dr Aleksandar Sabljic, Ivan Ljubic

  19. Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set

    Article • Chemical Physics Letters, February 2004, Elsevier

    Ivan Ljubic, Dr Aleksandar Sabljic