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ORCIDFrancesc Illas
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2010 – 2019
- 2018
[j11]Moein Goodarzi, Fariba Nazari, Francesc Illas
:
Electronic and structural properties of Lin@Be2B8 (n = 1-14) and Lin@Be2B36 (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteries. J. Comput. Chem. 39(22): 1795-1805 (2018)- 2017
- [j10]Noèlia Pueyo Bellafont, Francesc Viñes, Wolfgang Hieringer, Francesc Illas:
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP. J. Comput. Chem. 38(8): 518-522 (2017) - [j9]Francesc Viñes, Francesc Illas:
Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals. J. Comput. Chem. 38(8): 523-529 (2017) - [j8]Francesc Viñes, Oriol Lamiel-García, Kyoung Chul Ko, Jin Yong Lee, Francesc Illas:
Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides. J. Comput. Chem. 38(11): 781-789 (2017)
2000 – 2009
- 2009
- [j7]Pablo Rivero, Christoph Loschen, Ibério de Pinho Ribeiro Moreira, Francesc Illas:
Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems. J. Comput. Chem. 30(14): 2316-2326 (2009) - 2007
- [j6]Ángel J. Pérez-Jiménez, José M. Pérez-Jordá, Ibério de Pinho Ribeiro Moreira, Francesc Illas:
Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants. J. Comput. Chem. 28(16): 2559-2568 (2007) - 2004
- [j5]David Muñoz, Coen de Graaf, Francesc Illas:
Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study. J. Comput. Chem. 25(10): 1234-1241 (2004) - 2000
- [j4]Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas:
Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms. J. Comput. Chem. 21(15): 1375-1386 (2000)
1990 – 1999
- 1997
- [j3]Gianfranco Pacchioni, Anna Maria Ferrari, Antonio M. Márquez, Francesc Illas:
Importance of Madelung potential in quantum chemical modeling of ionic surfaces. J. Comput. Chem. 18(5): 617-628 (1997) - 1993
- [j2]Carmen Sousa, Jordi Casanovas, J. Rubio, Francesc Illas:
Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems. J. Comput. Chem. 14(6): 680-684 (1993) - [j1]Francesc Illas, L. Roset, J. M. Ricart, J. Rubio:
Basis-Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces. J. Comput. Chem. 14(12): 1534-1544 (1993)
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