Development and application of methods and software for the study of luminescent nanomaterials for application as chemical sensors and markers

The development of new materials with special properties has attracted the interest of numerous research projects all over the world and there is no doubt of the relevance of the theme for a wide range of technological applications. However, there are few groups that combine their experimental efforts with the theoretical-computational tools to assist, complement and optimize synthesis processes and characterization of these new materials. 

In 2008, our group already had a good experience with the development of semi-empirical methods for ground-state geometries calculation of lanthanide systems and our Sparkle/AM1 and Sparkle/PM3 models exhibit prediction accuracies for coordination polyhedron geometries that are competitive with those full geometry optimization ab initio/ECP or DFT/ECP calculations. From this point on, we started the development of models for calculating some spectroscopic properties that are important for the theoretical design protocol of luminescent systems. So, we started the development and optimization of specific models for the calculation of excited state energies, Judd-Ofelt intensity parameters and non-radiative emission rates. Moreover, from 2008 to 2014, we were very requested by several national experimental groups (UFPE, USP, UNB, UFMG, UFJF and UNESP) and international (Portugal, Spain, Poland, Germany, Switzerland, India, South Korea, Russia and China) to perform theoretical studies associated with systems synthesized in these research centers. This demonstrated that despite the methods are available, they were very complicated to be used by experimental researchers. Thus, we have been working on the development of a software with all these methods implemented, which was robust and easy to be used by the scientific community.

In this context, the LUMPAC project aims the development of methodologies that enable the theoretical design of highly luminescent systems and the implementation of such methodologies in our LUMPAC software. Currently, more than 750 CD Keys were already requested by various research groups from more than 40 countries. The original publication of LUMPAC has now 126 citations. 

ACKNOWLEDGMENT: The authors thank CAPES, CNPq, FAPITEC-SE and FACEPE for the financial support.