Treffer 1 - 8 von 8 für Suche 'Illas, Francesc', Suchdauer: 6,82s Treffer weiter einschränken
  1. 1
    Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene Insights on the Effect of Substituents and Central Metal on Adsorption Energies
    von Gara, Rayene
    Veröffentlicht in: Journal of computational chemistry (2025)
    Weitere Verfasser: “...Illas, Francesc...”

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  2. 2
    Electronic and structural properties of Lin Be2 B8 (n = 1-14) and Lin @Be2 B36 (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteries
    von Goodarzi, Moein
    Veröffentlicht in: Journal of computational chemistry (2018)
    Weitere Verfasser: “...Illas, Francesc...”

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  3. 3
    Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides
    von Viñes, Francesc
    Veröffentlicht in: Journal of computational chemistry (2017)
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  4. 4
    Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals
    von Viñes, Francesc
    Veröffentlicht in: Journal of computational chemistry (2017)
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  5. 5
    Predicting core level binding energies shifts Suitability of the projector augmented wave approach as implemented in VASP
    Weitere Verfasser: “...Illas, Francesc...”

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  6. 6
    Stability of binary SAMs formed by omega-acid and alcohol functionalized thiol mixtures
    Weitere Verfasser: “...Illas, Francesc...”

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  7. 7
    Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems
    von Rivero, Pablo
    Veröffentlicht in: Journal of computational chemistry (2009)
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  8. 8
    Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants
    Weitere Verfasser: “...Illas, Francesc...”
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