Understanding light harvesting and charge separation in molecular systems

Our research

We use theoretical approaches such as Time Dependent Density Functional Theory, structural characterization by Nuclear Magnetic Resonance Spectroscopy, and optical spectroscopy to understand the journey of photo-induced charges in organic and hybrid materials.

We have two main projects ongoing:

i. Design, synthesis and characterization of molecular systems for light harvesting and charge separation, funded by FAPESP;

ii. Design of upconversion and persistent luminescence nanocomposites: from fundamentals to applications in energy conversion and storage, funded by CNPq;

We have fellowships available for Undergrad, Master and PhD students. You can take part in the Physics Program or the Nanomaterials and Advanced Materials Program.

See our featured publications below and complete list in the link

Our PhD and Master projects are delineated in the Projects

Join our team!

First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent.


J. Chem. Phys. 154, 044106 (2021);
Thiago B. de Queiroz, Erick R. de Figueroa, Maurício D. Coutinho-Neto, Cleiton D. Maciel, Enrico Tapavicza, Zohreh Hashemi, and Linn Leppert

Mechanochemistry for the production of a hybrid salt used in the treatment of malaria.

Green Chem., 2020, 22, 54;

Vânia M. do Prado, Rafael C. Seiceira, Thiago B. de Queiroz, Paula M. Sá, Nubia Boechat and Fabio F. Ferreira

Probing Surface Effects on α-NaYF4 Nanoparticles by Nuclear Magnetic Resonance.

J. Phys. Chem. C 2020, 124, 17, 9523–9535;

Thiago B. de Queiroz, Michael Cabrera-Baez, Paulo Menegasso, Eduardo D. Martinez, Ali F. García Flores, Carlos Rettori, and Ricardo R. Urbano



Tel.: 0055-11-4996-8356

Centro de Ciências Naturais e Humanas
Bloco A Sala 608 – 3
Universidade Federal do ABC
Av. dos Estados 5001
Santo André – SP, 09210-580 Brasil