José Diogo Lisboa Dutra, Willyan Farias Oliveira, Gustavo Santana Silva, Thiago Dias Bispo, Ricardo Oliveira Freire
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引用次数: 0
Abstract
There is no doubt about the relevance that lanthanide-based luminescent systems have gained in recent decades. These systems have applications in various technological fields, and the development of these materials has been of great scientific interest since the 1970s. We made the first version of the LUMPAC software available 10 years ago. In our publication, we highlighted the scarcity of studies concerning the use of theoretical computational methods to design new luminescent systems and to explain laboratory-observed phenomena involving such systems. In this work, we present the LUMPAC 2.0 software. We show how the first version contributed to increasing the number of studies involving theoretical computational methods, and we evaluate its use since its launch. This second version introduces highly relevant features and implementations and will undoubtedly be an important tool in new studies that will be carried out over the next few years.
期刊介绍:
This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.