Francesc Illas

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
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.
J. Comput. Chem.
Rayene Gara, Ángel Morales-García, Youssef Arfaoui, Francesc Illas
2018 J jnl
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.
Moein Goodarzi, Fariba Nazari, Francesc Illas
2017 J jnl
Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.
J. Comput. Chem.
Francesc Viñes, Francesc Illas
2017 J jnl
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP.
J. Comput. Chem.
Noèlia Pueyo Bellafont, Francesc Viñes, Wolfgang Hieringer, Francesc Illas
2017 J jnl
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.
Francesc Viñes, Oriol Lamiel-García, Kyoung Chul Ko, Jin Yong Lee, Francesc Illas
2009 J jnl
Performance of plane-wave-based LDA+
J. Comput. Chem.
Pablo Rivero, Christoph Loschen, Ibério de Pinho Ribeiro Moreira, Francesc Illas
2007 J jnl
Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants.
J. Comput. Chem.
Ángel J. Pérez-Jiménez, José M. Pérez-Jordá, Ibério de Pinho Ribeiro Moreira, Francesc Illas
2004 J jnl
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.
David Muñoz, Coen de Graaf, Francesc Illas
2000 J jnl
Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.
J. Comput. Chem.
Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas
1997 J jnl
Importance of Madelung potential in quantum chemical modeling of ionic surfaces.
J. Comput. Chem.
Gianfranco Pacchioni, Anna Maria Ferrari, Antonio M. Márquez, Francesc Illas
1993 J jnl
Basis-Modified hydrogen atoms as embedding atoms in
J. Comput. Chem.
Francesc Illas, L. Roset, J. M. Ricart, J. Rubio
1993 J jnl
Madelung fields from optimized point charges for
J. Comput. Chem.
Carmen Sousa, Jordi Casanovas, J. Rubio, Francesc Illas