Selected publications


  • Josep M. Luis (Caldes de Malavella, 1971) obtained his PhD at the University of Girona in 1999 with academic honors. His doctoral research under the supervision of Profs. J. Duran and J. Ll. Andrés received the UdG Doctoral Extraordinary Award. In 1999-2000 he did a postdoctoral stay in Santa Barbara (California, USA) with Prof. Kirtman. Furthermore, he has made other 11 short research stays abroad. Thanks to these stays he has established a fruitful collaboration with prestigious theoretical chemists such as Prof. Kirtman (University of California – Santa Barbara, USA), Dr. Robert Zalesny (Wroclaw University of Technology, Poland), Dr. Heribert Reis (National Hellenic Research Foundation, Greece), Prof. David Lauvergnat (CNRS and Université Paris-Sud, France), or Prof. Zhi-Ru Li (Jilin University, China).
    He was appointed assistant professor of the UdG in 2000. And since 2005, he holds a permanent position as Associate professor in the same university.
    Josep M. currently leads a research team at the IQCC working on developing new methods to evaluate molecular nonlinear optical properties and the application of quantum chemical methods to design more efficient transition metal catalysts and unravel their reaction mechanism.

  • Our research group is interested in the development of new methodology to compute the nonlinear optical properties (NLOPs) and the application of quantum chemical methods to design more efficient transition metal catalysts and unravel their reaction mechanism. Our research in the next years will focus on the following six different projects:
    i) The design of new DFT functionals for the calculation of NLOPs.
    ii) The development of the first origin-independent approach to decompose the NLOPs in atomic contributions.
    iii) Development of new methods to calculate the vibrational contributions to resonant NLOPs like Two Photon Absorption (TPA).
    iv) Development of a new approach to predict the impact of an external electric field on the reaction barriers based on the NLOPs of the reactants.
    v) Electrides are ionic compounds where isolated electrons act as anions. We plan to design new electrides based on transition metal complexes. vi) Understanding the catalytic mechanism for the C-H activation and CO2 reduction catalyzed by transition metal complexes.

    Nonlinear Optical Properties

    Nonlinear optical properties (NLOPs) play a central role in the advancement of optical science and laser-based technologies. New optical switches, which operation is based on large NLOP, hold the potential to speed up future telecommunications systems and quantum computers. One of the key requirements to maximize the efficiency of the nonlinear optical materials is the design of molecules with very high NLOPs, which is usually guided by computer simulations. The computational screening of potential candidates requires cost-efficient methods like DFT. However, the correct description of NLOPs using DFT is far from accomplished, giving sometimes large errors. Our purpose is the development of new DFTs that are adequate for the description of NLOPs and, therefore, will permit the rational design of new NLO materials.

    Reactivity induced by oriented external electric fields

    The application of oriented external electric fields (OEEF) can be used to increase reaction rates and control its selectivity. The simulation of the reaction energy barriers under OEEFs is computationally very demanding since requires the determination of the equilibrium geometries and vibrational frequencies of the reactants and transition states (TS) at several strengths of the external electric field. For this reason, it was suggested an approximation to compute the field dependent energy barriers in terms of the dipole moments of the reactants and TS. Although this approximation is computationally very efficient, unfortunately its accuracy is sometimes not good enough. We have proposed improving this approach including in the expansion the linear polarizabilities of the reactants and TS. Our approach is far more reliable than the previous ones but still computationally very cheap.

  • Principal Investigator

    • Josep María Luís

      Professor Agregat

    PhD and MACMoM students

    • Guillem Vila

      PhD Student (FI)

      Supervisor
      - J. M. Luis
    • Guillem Pey

      PhD Student

      Supervisor
      - J. M. Luis, Lloret-Fillol (ICIQ)
    • Muhammad Ehtisham

      PhD Student (FI)

      Supervisor
      - J. M. Luís, A. Poater

  • Collaboration agreement

    Project: Donostia International Physics Center (DIPC)
    Researcher: P. Salvador and Josep M. Luis
    Reference:
    Funding: 118.500 €
    Period: 01/01/2022 – 31/12/2026

    MICIU Proyectos I+D

    Project: Estructura electrónica, propiedades y reactividad de moléculas bajo campos eléctricos
    Researcher: Dr. Josep Maria Luis and Dr. Pedro Salvador
    Reference: PID2022-140666NB-C22
    Funding: 131.250 €
    Period: 01/09/2023 – 28/02/2027

  • Project: A comparison of the exohedral reactivity of the endohedral metallofullerenes (EMFs) M@C2v(9)-C82 (M = Sc, Y, La, Ce, Gd, Lu, Er, Dy, Tb, Yb, Tm, Eu, Sm and Ti) in carbene addition.
    Researcher: Josep Maria Luis
    Reference: UV-2012-3
    Funding: 355000
    Period: 01/07/2018 – 30/06/2019
    Project: 1,3-dipolar cycloaddition of azomethine ylide to graphene sheets
    Researcher: Josep Maria Luis
    Reference: BSC-2012-2
    Funding: 70000
    Period: 05/06/2026 – 05/06/2026
    Project: Descomposición en el espacio real de propiedades ópticas no lineales para el diseño racional de materiales optoelectrónicos
    Researcher: Dr. Josep María Luis and Dr. Pedro Salvador
    Reference: PGC2018-098212-B-C22
    Funding: 64.130 €
    Period: 01/01/2019 – 30/09/2022
    Project: Funcionales DFT para el cálculo de propiedades opticas no lineales
    Researcher: Dr. Josep Maria Luis (Dr. Eduard Matito)
    Reference: CTQ2014-52525-P
    Funding: 60.000 €
    Period: 01/01/2015 – 31/12/2017

  • Collaboration with Josep María Luís

  • IQCC Science Slam 2026, September 29th 12:30h
    Since 2015 the IQCC is organizing a Science Slam. On Tuesday September 29th the IQCC organizes the XI edition IQCC Science...
    Leila Pujal, new Postdoctoral Researcher at IQCC
    Dr. Leila Pujal received her PhD from Queen’s University in Canada under the supervision of Dr. Farnaz Heidar-Zadeh Leila Pujal,...
    Collaboration with Chemotargets, BCN peptides, Roberlo, and Uatane industries for six MACMoM students
    During Feburary, six of the Master in Advanced Catalysis and Molecular Modelling (MACMoM) students started a internship in Chemotargets, BCN peptides, Roberlo, Collaboration with...
    IQCC Science Slam 2025, October 8th 12:30h
    Since 2015 the IQCC is organizing a Science Slam. On Wednesday October 8th the IQCC organizes the X edition to IQCC Science...