Francesc Illas

Publication Activity (10 Years)

Years Active: 1993-2018
Publications (10 Years): 4

Top Topics

Representative Set

Structural Properties

Projector Camera

Top Venues

J. Comput. Chem.

Publications

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) (2018)
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) (2017)
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) (2017)
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) (2017)
Pablo Rivero, Christoph Loschen, Ibério de Pinho Ribeiro Moreira, Francesc Illas
approaches to describe magnetic coupling in molecular systems. J. Comput. Chem. 30 (14) (2009)
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) (2007)
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) (2004)
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) (2000)
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) (1997)
Francesc Illas, L. Roset, J. M. Ricart, J. Rubio
chemisorption cluster model calculations on Si surfaces. J. Comput. Chem. 14 (12) (1993)
Carmen Sousa, Jordi Casanovas, J. Rubio, Francesc Illas
cluster model calculations on ionic systems. J. Comput. Chem. 14 (6) (1993)