Luis, Josep Maria

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.

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.