Basis-Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces. - Francesc Illas; L. Roset; J. M. Ricart; J. Rubio (J. Comput. Chem., 1993)

Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems. - Carmen Sousa; Jordi Casanovas; J. Rubio; Francesc Illas (J. Comput. Chem., 1993)

Importance of Madelung potential in quantum chemical modeling of ionic surfaces. - Gianfranco Pacchioni; Anna Maria Ferrari; Antonio M. Márquez; Francesc Illas (J. Comput. Chem., 1997)

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms. - Josep Maria Bofill; Ibério de Pinho Ribeiro Moreira; Josep Maria Anglada; Francesc Illas (J. Comput. Chem., 2000)

Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study. - David Muñoz; Coen de Graaf; Francesc Illas (J. Comput. Chem., 2004)

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants. - Ángel J. Pérez-Jiménez; José M. Pérez-Jordá; Ibério de Pinho Ribeiro Moreira; Francesc Illas (J. Comput. Chem., 2007)

Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems. - Pablo Rivero; Christoph Loschen; Ibério de Pinho Ribeiro Moreira; Francesc Illas (J. Comput. Chem., 2009)

Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP. - Noèlia Pueyo Bellafont; Francesc Viñes; Wolfgang Hieringer; Francesc Illas (J. Comput. Chem., 2017)

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals. - Francesc Viñes; Francesc Illas (J. Comput. Chem., 2017)

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides. - Francesc Viñes; Oriol Lamiel-García; Kyoung Chul Ko; Jin Yong Lee; Francesc Illas (J. Comput. Chem., 2017)

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. - Moein Goodarzi; Fariba Nazari; Francesc Illas (J. Comput. Chem., 2018)

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. - Rayene Gara; Ángel Morales-García; Youssef Arfaoui; Francesc Illas (J. Comput. Chem., 2025)