All Stories

  1. Estimating π binding energy of N-Heterocyclic carbenes: The role of polarization

    Article • Journal of Computational Chemistry, February 2015, Wiley

    Gilles Frison, Dr Elixabete Rezabal

  2. Unprecedented directed lateral lithiations of tertiary carbons on NHC platforms

    Article • Chemical Communications, January 2015, Royal Society of Chemistry

    Gilles Frison, Dr Elixabete Rezabal

  3. Ionic liquids as solvents of polar and non-polar solutes: affinity and coordination

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

    Dr Elixabete Rezabal

  4. Homopolymerization of Ethylene by Palladium Phosphine Sulfonate Catalysts: The Role of Structural and Environmental Factors

    Article • Organometallics, December 2014, American Chemical Society (ACS)

    Dr Elixabete Rezabal

  5. Mapping the affinity of aluminum(iii) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes

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

    Dr Elixabete Rezabal

  6. DNA Aptamers are Functional Molecular Recognition Sensors in Protic Ionic Liquids

    Article • Chemistry - A European Journal, July 2014, Wiley

    Dr Veli Cengiz ozalp, Dr Elixabete Rezabal

  7. ALUMINIUM IN BIOLOGICAL ENVIRONMENTS: A COMPUTATIONAL APPROACH

    Article • Computational and Structural Biotechnology Journal, March 2014, Elsevier

    Dr Elixabete Rezabal

  8. First Principle Approach to Solvation by Methylimidazolium-Based Ionic Liquids

    Article • The Journal of Physical Chemistry, January 2013, American Chemical Society (ACS)

    Dr Elixabete Rezabal

  9. Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

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

    Dr Elixabete Rezabal

  10. A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

    Article • Journal of Inorganic Biochemistry, November 2011, Elsevier

    Dr Elixabete Rezabal

  11. Quantum chemical assessment of the binding energy of CuO+

    Article • The Journal of Chemical Physics, February 2011, American Institute of Physics

    Dr Elixabete Rezabal

  12. Ligand Effects on the [Cu(PhO)(PhOH)]+Redox Active Complex

    Article • Inorganic Chemistry, September 2010, American Chemical Society (ACS)

    Dr Elixabete Rezabal

  13. Ab Initio Study of Microsolvated Al3+−Aromatic Amino Acid Complexes

    Article • The Journal of Physical Chemistry, July 2010, American Chemical Society (ACS)

    Dr Elixabete Rezabal

  14. Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Dr Elixabete Rezabal

  15. Protein Side Chains Facilitate Mg/Al Exchange in Model Protein Binding Sites

    Article • ChemPhysChem, October 2007, Wiley

    Dr Elixabete Rezabal

  16. A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities

    Article • Journal of Inorganic Biochemistry, September 2007, Elsevier

    Dr Elixabete Rezabal

  17. Complexation of AlIIIby Aromatic Amino Acids in the Gas Phase

    Article • Inorganic Chemistry, August 2007, American Chemical Society (ACS)

    Dr Elixabete Rezabal

  18. A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: Thermodynamics of the complex formation and metal exchange reactions

    Article • Journal of Inorganic Biochemistry, March 2006, Elsevier

    Dr Elixabete Rezabal

  19. The long-term environmental behaviour of strontium and barium released from former mine workings in the granites of the Sunart region of Scotland, UK

    Article • Chemosphere, February 2005, Elsevier

    Dr Elixabete Rezabal

  20. The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Dr Elixabete Rezabal