All Stories

  1. Coumarin-Phosphine-Based Smart Probes for Tracking Biologically Relevant Metal Complexes: From Theoretical to Biological Investigations

    Article • European Journal of Inorganic Chemistry, January 2016, Wiley

    Dr Daniel Escudero

  2. Quantitative prediction of photoluminescence quantum yields of phosphors from first principles

    Article • Chemical Science, January 2016, Royal Society of Chemistry

    Dr Daniel Escudero

  3. Unravelling the Quenching Mechanisms of a Luminescent RuIIProbe for CuII

    Article • Chemistry - An Asian Journal, January 2015, Wiley

    Dr Daniel Escudero

  4. Computational insights into the photodeactivation dynamics of phosphors for OLEDs: a perspective

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Dr Daniel Escudero

  5. Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

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

    Dr Daniel Escudero

  6. Influence of para substituents in controlling photophysical behavior and different non-covalent weak interactions in zinc complexes of a phenol based “end-off” compartmental ligand

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Dr Daniel Escudero, Dr Antonio Frontera

  7. On the Reactivity of Tetrakis(trifluoromethyl)cyclopentadienone towards Carbon-Based Lewis Bases

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

    Dr Daniel Escudero

  8. Exploring the Triplet Excited State Potential Energy Surfaces of a Cyclometalated Pt(II) Complex: Is There Non-Kasha Emissive Behavior?

    Article • Inorganic Chemistry, October 2014, American Chemical Society (ACS)

    Dr Daniel Escudero

  9. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

    Article • The Journal of Chemical Physics, May 2014, American Institute of Physics

    Dr Daniel Escudero

  10. Electronic Structure of N2P2Four-Membered Rings

    Article • ChemPhysChem, March 2014, Wiley

    Dr Antonio Frontera, Dr Daniel Escudero

  11. Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex

    Article • Chemistry - A European Journal, October 2013, Wiley

    Dr Michael Schäferling, Dr Daniel Escudero

  12. RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex

    Article • Journal of Chemical Theory and Computation, January 2012, American Chemical Society (ACS)

    Dr Daniel Escudero

  13. Progress and Challenges in the Calculation of Electronic Excited States

    Article • ChemPhysChem, September 2011, Wiley

    Professor Leticia Gonzalez, Dr Daniel Escudero

  14. Photochemical behavior of (diphosphine)(η2-tolane)Pt0 complexes. Part A: Experimental considerations in solution and in the solid state

    Article • Dalton Transactions, January 2010, Royal Society of Chemistry

    Dr Daniel Escudero

  15. Photochemical behavior of (bisphosphane)(η2-tolane)Pt0 complexes. Part B: An insight from DFT calculations

    Article • Dalton Transactions, January 2010, Royal Society of Chemistry

    Dr Daniel Escudero

  16. Cooperativity effects between non-covalent interactions: Are they important for Z-DNA stability?

    Article • Chemical Physics Letters, January 2010, Elsevier

    Dr Antonio Frontera, Dr Daniel Escudero

  17. Phenyl-1H-[1,2,3]triazoles as New Cyclometalating Ligands for Iridium(III) Complexes

    Article • Organometallics, September 2009, American Chemical Society (ACS)

    Dr Daniel Escudero

  18. Very Long-Range Effects: Cooperativity between Anion-π and Hydrogen-Bonding Interactions

    Article • ChemPhysChem, September 2009, Wiley

    Dr Antonio Frontera, Dr Daniel Escudero

  19. Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions

    Article • Theoretical Chemistry Accounts, February 2009, Springer Science + Business Media

    Dr Antonio Frontera, Dr Daniel Escudero

  20. Interplay between anion-π and hydrogen bonding interactions

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Dr Antonio Frontera, Dr Daniel Escudero

  21. Theoretical and crystallographic study of edge-to-face aromatic interactions between pyridine moieties and benzene

    Article • Chemical Physics Letters, January 2009, Elsevier

    Dr Antonio Frontera, Dr Daniel Escudero

  22. Substituent effects on the light-induced C–C and C–Br bond activation in (bisphosphine)(η2-tolane)Pt0 complexes. A TD-DFT study

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

    Dr Daniel Escudero

  23. Interplay between Edge-to-Face Aromatic and Hydrogen-Bonding Interactions

    Article • The Journal of Physical Chemistry A, June 2008, American Chemical Society (ACS)

    Dr Antonio Frontera, Dr Daniel Escudero

  24. Interplay between cation-π and hydrogen bonding interactions

    Article • Chemical Physics Letters, May 2008, Elsevier

    Dr Antonio Frontera, Dr Daniel Escudero

  25. A Theoretical Study of Anion–π Interactions in Seven-Membered Rings

    Article • ChemPhysChem, June 2007, Wiley

    Dr Antonio Frontera, Dr Daniel Escudero