Federal Institute for Materials Research and Testing, Department Materials Chemistry, Unter den Eichen 87, 12205, Berlin, Germany.
Friedrich Schiller University Jena, Institute of Condensed Matter Theory and Solid-State Optics, Max-Wien-Platz 1, 07743, Jena, Germany.
Chempluschem. 2022 Nov;87(11):e202200246. doi: 10.1002/cplu.202200246. Epub 2022 Aug 10.
Invited for this month's cover are researchers from Bundesanstalt für Materialforschung und -prüfung (Federal Institute for Materials Research and Testing) in Germany, Friedrich Schiller University Jena, Université catholique de Louvain, University of Oregon, Science & Technology Facilities Council, RWTH Aachen University, Hoffmann Institute of Advanced Materials, and Dartmouth College. The cover picture shows a workflow for automatic bonding analysis with Python tools (green python). The bonding analysis itself is performed with the program LOBSTER (red lobster). The starting point is a crystal structure, and the results are automatic assessments of the bonding situation based on Crystal Orbital Hamilton Populations (COHP), including automatic plots and text outputs. Coordination environments and charges are also assessed. More information can be found in the Research Article by J. George, G. Hautier, and co-workers.
应邀为本月封面做出贡献的研究人员来自德国联邦材料研究与测试研究所、耶拿弗里德里希·席勒大学、天主教鲁汶大学、俄勒冈大学、科学和技术设施理事会、亚琛工业大学、霍夫曼先进材料研究所和达特茅斯学院。该封面图片展示了一个使用 Python 工具进行自动键合分析的工作流程（绿色的 Python）。键合分析本身是使用 LOBSTER 程序（红色的龙虾）进行的。其起点是一个晶体结构，结果是基于晶体轨道哈密顿布居（COHP）的键合情况的自动评估，包括自动绘图和文本输出。配位环境和电荷也会进行评估。更多信息可以在 J. George、G. Hautier 及其同事的研究文章中找到。
