Francesc Illas
Orcid: 0000-0003-2104-6123
According to our database1,
Francesc Illas
authored at least 11 papers
between 1993 and 2018.
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Bibliography
2018
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., 2018
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.
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.
J. Comput. Chem., 2017
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP.
J. Comput. Chem., 2017
2009
Performance of plane-wave-based LDA+<i>U</i> and GGA+<i>U</i> approaches to describe magnetic coupling in molecular systems.
J. Comput. Chem., 2009
2007
Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants.
J. Comput. Chem., 2007
2004
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., 2004
2000
Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.
J. Comput. Chem., 2000
1997
J. Comput. Chem., 1997
1993
Madelung fields from optimized point charges for <i>ab initio</i> cluster model calculations on ionic systems.
J. Comput. Chem., 1993
Basis-Modified hydrogen atoms as embedding atoms in <i>ab initio</i> chemisorption cluster model calculations on Si surfaces.
J. Comput. Chem., 1993