All Stories

  1. Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

    Article • Journal of Chemical Theory and Computation, January 2017, American Chemical Society (ACS)

    Dr Alex Domingo

  2. Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity

    Article • Inorganic Chemistry, February 2016, American Chemical Society (ACS)

    Dr Alex Domingo

  3. Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex

    Article • Journal of Computational Chemistry, March 2015, Wiley

    Celestino Angeli, Dr Alex Domingo

  4. The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+

    Article • Dalton Transactions, October 2014, Royal Society of Chemistry

    Dr Alex Domingo

  5. Probing the Influence of the Ligands on the Magnetism of Dinuclear Manganese, Iron, and Chromium Complexes Supported by Aroylhydrazone

    Article • European Journal of Inorganic Chemistry, April 2014, Wiley

    Dr Alex Domingo

  6. Charge transfer processes: the role of optimized molecular orbitals

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Dr Alex Domingo

  7. Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical–Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide

    Article • Inorganic Chemistry, August 2013, American Chemical Society (ACS)

    Carmen J. Calzado, Dr Alex Domingo

  8. Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials

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

    Professor Juan J. Novoa, Dr Alex Domingo

  9. Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations

    Article • Theoretical Chemistry Accounts, August 2012, Springer Science + Business Media

    Dr Alex Domingo

  10. Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

    Article • Physical Review B, April 2012, American Physical Society (APS)

    Professor Marcel Swart, Dr Alex Domingo

  11. The Absorption Spectrum of Cytosine Tautomers: Beyond the Static Approach

    Article • Journal of Chemical Theory and Computation, December 2011, American Chemical Society (ACS)

    Dr Alex Domingo

  12. Spin crossover in Fe(II) complexes: An ab initio study of ligand σ‐donation

    Article • International Journal of Quantum Chemistry, May 2009, Wiley

    Dr Alex Domingo