Curriculum vitae
PERSONAL INFORMATION
Josep M. Luis
Associate professor (Professor Agregat)
ORCID: 0000-0002-2880-8680
Research ID: A-6750-2009
Date of birth: 7th May 1971
Free Summary of CV
I am an Associate Professor of the Chemistry Department and Institute of Computational Chemistry and Catalysis (IQCC) of the Univ. of Girona (UdG) since October 2005, where I am leading a research group of 6 people, 1 postdoc (Rudraditya Sakar) and 5 Ph.D. students.
My research in the last years has been focused on eight different topics: i) Development of methods to compute the vibrational contributions to nonlinear optical properties (NLOPs); ii) Development of a tuned range-separated density functionals for the accurate calculation of NLOPs; iii) Development of methods for the decomposition of NLOPs, including the first genuinely origin-independent energy-based (OIEB) methodology for the decomposition of the static (hyper)polarizabilities, a method to decompose the vibrational NLOPs in terms with a different physical origin, and a method to decompose the NLOPs in molecular orbital contributions; iv) Development of a fast and simple method to evaluate the effects of the electric fields on the catalysis and selectivity; v) Characterization and design of molecular electrides and evaluation of their large NLO properties. vi) Identification and quantification of the errors due to spurious oscillations along the nuclear displacements suffered by most of the density functional approximations. vii) Theoretical studies of the mechanism of the C-H bond activation catalyzed by transition metal complexes; and viii) Theoretical studies of the mechanism of water oxidation/reduction and CO2 reduction catalyzed by transition metal complexes. The results of these research lines have been published in 149 publications cited 5617 times, which gives me an index h of 46 (Scopus, 18/06/2024).
I have made 12 stays in different international research labs. Thanks to these stays I have established a fruitful collaboration with prestigious international theoretical chemists such as Prof. B. Kirtman (Univ. of California - Santa Barbara, USA), Dr. H. Reis (National Hellenic Research Foundation, Greece), Dr. R. Zalesny (Wroclaw Univ. of Science and Technology, Poland), Prof. Z.-R. Li (Jilin Univ., China) and B. Osmialowski (Nicolaus Copernicus Univ., Poland). Currently, I am one of the principal investigators of the IQCC, leading a research line funded by the Spanish government (MCIyU, PID2022-140666NB-C22) and Donostia International Physics Center (DIPC_INV_003133).
I have supervised ten Ph.D. theses (M. Torrent, 2004, M. Güell, 2009, M. Garcia-Borràs, 2015, F. Acuña, 2016, V. Postils, 2018, S. Roldan, 2020, S. Fernandez, 2022, S. P. Sitkiewicz, 2022, P. Besalú, 2024, L. Petrusevich, 2024), and I am currently supervising three (M. Montilla, 2018-; A. Iglesias, 2020-; G. Vila, 2023-). The first three theses have obtained the UdG extraordinary award of doctorate, and one of the papers included in the fifth has been awarded the best 2018 paper prize given by the Computational Chemistry Group of the RSEQ. Currently, M. Torrent holds a position of ikerbasque researcher at the Univ. of the Basque Country; M. Güell is a high school teacher; M. Garcia-Borràs has recently been awarded a Ramon y Cajal position at the UdG, where he has formed his research group; F. Acuña holds a position as Assistant professor at the International Univ. of la Rioja (UNIR); and the last four are postdoctoral researchers (V. Postils,“Fundación Ramón Areces” postdoctoral grant, Univ. of Bordeaux (France); S. Roldan, the Institute of Molecular and Supramolecular Chemistry and Biochemistry of Lyon (France); S. Fernandez, Univ. of North Caroline, Chapel Hill (USA); and S. P. Sitkiewicz, Wroclaw Univ. of Science and Technology (Poland)).
My research plans for the next five years will be focused on seven projects: i) The design of new range-separated double-hybrid DFT functionals for the calculation of NLOPs. ii) The generalization of our origin-independent approach to decompose the NLOPs in atomic contributions. iii) Development of a new methodology for the calculation of the vibrational contributions to resonant NLOPs as one and two-photon absorption. iv) Development of a new approach to decompose the bands of the IR spectra of molecular complexes in terms of the interaction contributions between constituting subsystems. iv) Application of our new approach to predict the effect of electric fields on the reaction barriers for the rational design of more efficient catalysts. v) Electrides are ionic compounds where isolated electrons act as anions. We plan to design new electrides based on transition metal complexes. vi) Study of the origin of the spurious oscillations along the nuclear displacements suffered by most of the density functional approximations. vii) And finally, in collaboration with the groups of M. Costas, X. Ribas and J. Lloret-Fillol, we plan to design a more efficient transition-metals catalyst for C-H activation and CO2 and water reduction and unravel their mechanism by DFT calculations