All Stories

  1. On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    michael nolan, Francesc Illas

  2. Efficient preparation of TiO2 nanoparticle models using interatomic potentials

    Article • The Journal of Chemical Physics, June 2019, American Institute of Physics

    Francesc Illas

  3. Electronic and structural properties of Li n @Be2 B8 (n  = 1-14) and Li n @Be2 B36 (n  = 1-21) nanoflakes shed light on possible anode materials...

    Article • Journal of Computational Chemistry, May 2018, Wiley

    Francesc Illas

  4. General concepts, assumptions, drawbacks, and misuses in Kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis

    Article • International Journal of Quantum Chemistry, October 2017, Wiley

    Francesc Illas

  5. Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides

    Article • Journal of Computational Chemistry, February 2017, Wiley

    KYUNGYUP BAEK, Francesc Illas, Dr Kyoung Chul Ko

  6. Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals

    Article • Journal of Computational Chemistry, January 2017, Wiley

    Francesc Illas

  7. Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP

    Article • Journal of Computational Chemistry, January 2017, Wiley

    Francesc Illas

  8. Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

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

    Francesc Illas

  9. Validation of Koopmans' theorem for density functional theory binding energies

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

    Francesc Illas, Paul S. Bagus

  10. Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfaces

    Article • Journal of Materials Chemistry A, January 2015, Royal Society of Chemistry

    Francesc Illas

  11. Theoretical study of electronic and tribological properties of h-BNC2/graphene, h-BNC2/h-BN and h-BNC2/h-BNC2bilayers

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

    Francesc Illas

  12. Adsorption properties of trifluoroacetic acid on anatase (101) and (001) surfaces: a density functional theory study

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

    Francesc Illas

  13. Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

    Article • Chemical Society Reviews, January 2014, Royal Society of Chemistry

    José Gomes, Francesc Illas

  14. The bending machine: CO2activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces

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

    Francesc Illas

  15. Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    Francesc Illas

  16. A study on adatom transport through (√3 × √3)–R30°–CH3S self-assembled monolayers on Au(111) using first principles calculations

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

    Francesc Illas

  17. Theoretical assessment of graphene-metal contacts

    Article • The Journal of Chemical Physics, June 2013, American Institute of Physics

    Francesc Illas

  18. Hetero triply-bridged dinuclear copper(ii) compounds with ferromagnetic coupling: a challenge for current density functionals

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

    Ilpo Mutikainen, Francesc Illas

  19. Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces

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

    Francesc Illas

  20. Long range coupling between defect centres in inorganic nanostructures: Valence alternation pairs in nanoscale silica

    Article • The Journal of Chemical Physics, October 2012, American Institute of Physics

    Francesc Illas

  21. Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    José Gomes, Francesc Illas, M. Natalia D. S. Cordeiro

  22. Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions

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

    Francesc Illas

  23. On the adsorption and formation of Pt dimers on the CeO2(111) surface

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

    Francesc Illas, Professor Konstantin M. Neyman

  24. Electronic structure of HgBa2Can−1CunO2n+2 (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory

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

    Francesc Illas

  25. The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6

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

    Francesc Illas

  26. The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn4S4 and Zn6S6

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Francesc Illas

  27. On the dissociation of molecular hydrogen by Au supported on transition metal carbides: choice of the most active support

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Francesc Illas

  28. Effects of deposited Pt particles on the reducibility of CeO2(111)

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Francesc Illas, Professor Konstantin M. Neyman

  29. O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters

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

    Francesc Illas

  30. Predicting transition pressures for obtaining nanoporous semiconductor polymorphs: oxides and chalcogenides of Zn, Cd and Mg

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

    Francesc Illas

  31. Monitoring the interaction of adsorbates on metal surfaces by surface site engineering: the case of ethoxy on Cu, Pd, Ag and Au regular and stepped surfaces

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

    Francesc Illas

  32. Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

    Article • Chemical Communications, January 2010, Royal Society of Chemistry

    Francesc Illas, Professor Konstantin M. Neyman

  33. The role of the Pb2+ 6s lone pair in the structure of the double perovskite Pb2ScSbO6

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Francesc Illas

  34. Approaching nanoscale oxides: models and theoretical methods

    Article • Chemical Society Reviews, January 2009, Royal Society of Chemistry

    Francesc Illas, Professor Konstantin M. Neyman