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)

Cover Image. - Lorena Vega; Francesc Viñes (J. Comput. Chem., 2020)

Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density. - Lorena Vega; Francesc Viñes (J. Comput. Chem., 2020)