Josep Maria Luis

Nonlinear Optical Properties and Theoretical Chemistry

Contact info:
Dr. Josep Maria Luis
Tel. (+34) 972 41 82 72


Selected publications

Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
J. Chem. Theory Comput., 2019, 15, 3570-3579
DOI: 10.1021/acs.jctc.9b00139

Oriol Planas, Steven Roldan, Vlad Martin-Diaconescu, Josep M. Luis, Anna Company, Xavi Ribas
Mechanistic Insights into the SN 2-type Reactivity of Aryl-Co(III) Masked-Carbenes for C-C Bond Forming Transformations
Chem. Sci., 2018, 9, 5736-5746
DOI: 10.1039/C8SC00851E

Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis
Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties
J. Phys. Chem. C, 2017, 121, 19348–19357
DOI: 10.1021/acs.jpcc.7b05900

Hui-Min He, Ying Li, Hui Yang, Dan Yu, Si-Yi Li, Di Wu, Jian-Hua Hou, Rong-Lin Zhong, Zhong-Jun Zhou, Feng-Long Gu, Josep M. Luis, Zhi-Ru Li
Efficient External Electric Field Manipulated Nonlinear Optical Switches of All-Metal Electride Molecules with Infrared Transparency: Nonbonding Electron Transfer Forms an Excess Electron Lone Pair
J. Phys. Chem. C, 2017, 121, 958-968
DOI: 10.1021/acs.jpcc.6b11919

Marc Garcia-Borràs, Maira R. Cerón, Sílvia Osuna, Marta Izquierdo, Josep M. Luis, Luis Echegoyen, Miquel Solà
The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes
Angew. Chem. Int. Ed., 2016, 55, 2374-2377
DOI: 10.1002/anie.201509057

+ Publications

Dr. Josep Maria Luis

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.

Research overview

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 Maria Luis

Prof. Agregat

PhD and MACMoM students

Àlex Iglesias

PhD Student

- Josep M. Luis
- R. Zalesny (Univ. Politechnika Wroclawska, Poland

Lizaveta Petrusevich

PhD Student

- Josep M. Luis
- R. Zalesny (Univ. Politechnika Wroclawska, Poland)

Marc Montilla

PhD Student (FI)

- P. Salvador
- Josep M. Luis

Pau Besalú

PhD Student (FPU)

- M. Solà
- Josep M. Luis
- P. Salvador

Sebastian P. Sitkiewicz

PhD Student

- Josep M. Luis
- E. Matito (DIPC, Spain)

Sergio Fernández

PhD student

- Josep M. Luis
- J. Lloret-Fillol (ICIQ, Spain)

Anna Díaz

MACMOM student

- Josep M. Luis
- M. Garcia-Borràs


Ministerio de Ciencia, Innovacion y universidades, Gobierno de España. Proyectos I+D+i “Generación de Conocimiento”, 2018

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 – 31/12/2021


Robert ZaleśnyWroclaw University of Technology (Poland), collaboration with Josep M. Luis.
Borys OśmiałowskiNicolaus Copernicus University (Poland), collaboration with Josep M. Luis.
Eduard MatitoDonostia International Physics Center (DIPC) (Spain), collaboration with Josep M. Luis.
Julio Lloret-FillolInstitut Català d’investigació Química (Spain), collaboration with Josep M. Luis.

IQCC Challenges – Live talks

The IQCC is starting a new series of online talks to address challenges in

IQCC (virtual) Science Slam, June 2-9

The Institute of Computational Chemistry and Catalysis of the University of Girona  organizes

Summer scholarships for UdG students (beques d’estiu 2021)

The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona

Cover Organometallics on Fe-organometallic species

The journal Organometallics features on its front cover the recently published article “Well-Defined