Forschungsdaten

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jlupub.ub.uni-giessen.de/handle/jlupub/2

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Auflistung Forschungsdaten nach Autor:in "Achazi, Andreas J."

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    Data for "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes"
    (2024-01) Achazi, Andreas J.; Mollenhauer, Doreen
    Calculated structural data of organic redox compounds for the publication: Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer. "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes". The structures were optimized at different levels of theory. After downloading and unpacking the *zip-file you will find a file named "Readme.pdf" which contains all details on how to use the dataset and additional computational information to recalculate all data from the dataset (information about software etc.).
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    Data for "Development of novel redox-active organic materials based on benzimidazole, benzoxazole, and benzothiazole – a combined theoretical and experimental screening approach"
    (2023-12) Achazi, Andreas J.; Pohl, K. Linus H.; Mollenhauer, Doreen
    Calculated structural data of organic redox moieties for the publication: Xhesilda Fataj, Andreas J. Achazi, Philip Rohland, Erik Schröter, Simon Muench, René Burges, K. Linus H. Pohl, Doreen Mollenhauer, Martin D. Hager, Ulrich S. Schubert. "Development of Novel Redox-Active Organic Materials Based on Benzimidazole, Benzoxazole, and Benzothiazole: A Combined Theoretical and Experimental Screening Approach". All structures were optimized at the BP86D3(BJ)/def2-TZVP (DCOSMO-RS) level of theory. The file format is xyz. In the folders are usually subfolders. "n" stands for neutral molecules, "p" stands for plus which means the molecules have a charge of +1, "pp" stands for plusplus which means the molecules have a charge of +2, and "m" stands for minus which means the molecules have a charge of -1. The rotated folder has only the molecules with a charge of +1. It contains the structures calculated with COSMO and in that folder with DCOSMO-RS. The number in front stands for the degree of rotation. You can find the same information in the ReadMe-file included in the zip-archive.
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    Structure Data for "Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions"
    (2022-11-11) Schwan, Sebastian; Mollenhauer, Doreen
    Calculated structural data of monomers, dimers, trimers and tetramers of cluster materials for the publication: Sebastian Schwan, Andreas J. Achazi, Ferdinand Ziese, Peter R. Schreiner, Kerstin volz, Stefanie Dehnen, Simone Sanna, Doreen Mollenhauer, "Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions". The structures were pre-optimized using CREST and GFN2-xTB, followed by an optimization at the B3LYP-D3(BJ)/cc-pVDZ level of theory. The file format is xyz.