LUMPAC 2.0—Bridging Theory and Experiment in the Study of Luminescent Systems

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
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.

发光系统研究中的桥接理论与实验
近几十年来,基于镧系元素的发光系统的相关性毫无疑问。这些系统在各种技术领域都有应用,自20世纪70年代以来,这些材料的发展已经引起了很大的科学兴趣。我们在10年前推出了LUMPAC软件的第一个版本。在我们的出版物中,我们强调了关于使用理论计算方法来设计新的发光系统和解释涉及此类系统的实验室观察现象的研究的稀缺性。在这项工作中,我们介绍了LUMPAC 2.0软件。我们展示了第一个版本如何为增加涉及理论计算方法的研究数量做出了贡献,并评估了它自发布以来的使用情况。第二个版本引入了高度相关的特性和实现,毫无疑问将成为未来几年开展的新研究的重要工具。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
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.
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