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281 to 290 of 613 Results

Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity Sep 27, 2023 Kütt, Agnes, 2023, "Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity", https://doi.org/10.23673/RE-436, DATADOI, V1 The dataset includes supporting information files for the article "Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity". The dataset contains results of optimization and frequency calculations carried out by Turbomole and Gaussian. Acid-base properties are the simplest expression of compounds’ coordinating abil...
CN_1.zip Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity ZIP Archive - 2.7 GB - MD5: 5e96b6862bd0d48447d10a58565fba14 Folder with gas-phase Turbomole calculations (part 1)
CN_2.zip Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity ZIP Archive - 164.0 MB - MD5: b6417bbc33edfcbc6c6e3c9fb3684f0f Folder with gas-phase Turbomole calculations (part 2)
CN_3.zip Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity ZIP Archive - 252.8 MB - MD5: 21ccdacb9e52b80b14361322fd6eafd6 Folder with gas-phase Turbomole calculations (part 3)
CN_Cosmo.zip Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity ZIP Archive - 1.5 GB - MD5: 04936c9de8396cd79feaa01b08eb97c4 Folder with Turbomole calculations that includes COSMO files
CN_GAU.zip Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity ZIP Archive - 7.6 MB - MD5: 0a23775324b6ab5619a562abd63b15f5 Folder with gas-phase Gaussian calculations without CHK files
migratsioonieelne_statistika.html Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity HTML - 1.7 KB - MD5: 3e1f17286ee4f328e7216de4d234746b 2026. aasta migratsiooni käigus varasemast DataDOI süsteemist üle kantud kasutusstatistika kajastab tegevust eelmises DSpace-põhises süsteemis ega näita Dataverse’i uusi kasutusandmeid. Usage statistics carried over from the previous DataDOI system as part of the 2026 migration reflect activity in the former DSpace-based system and do not represent...
README.txt Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity Plain Text - 1.8 KB - MD5: 2b17e6a94667467183eb5042855b4300 README file
Table_filenames.pdf Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity Adobe PDF - 1.4 MB - MD5: 791dc5bf4e98096c2c5343d2a7e88af3 List of all folders and filenames for each calculation
Data of iron, cobalt, and nickel phthalocyanines tri-doped electrospun carbon nanofibre-based catalyst for rechargeable zinc-air battery air electrode Aug 11, 2023 Muuli, Kaur; Kumar, Rohit; Mooste, Marek; Gudkova, Viktoria; Treshchalov, Alexey; Piirsoo, Helle-Mai; Kikas, Arvo; Aruväli, Jaan; Kisand, Vambola; Tamm, Aile; Krumme, Andres; Moni, Prabu; Wilhelm, Michaela; Tammeveski, Kaido, 2023, "Data of iron, cobalt, and nickel phthalocyanines tri-doped electrospun carbon nanofibre-based catalyst for rechargeable zinc-air battery air electrode", https://doi.org/10.23673/RE-427, DATADOI, V1 This dataset contains the data presented in the figures of pulbished paper "Iron, Cobalt, and Nickel Phthalocyanines Tri-Doped Electro-spun Carbon Nanofibre-Based Catalyst for Rechargeable Zinc-Air Battery Air Electrode" Materials 16 4626 (https://doi.org/10.3390/ma16134626). The electrochemical characterisation data, which was measured in Universi...

Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

Sep 27, 2023

Kütt, Agnes, 2023, "Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity", https://doi.org/10.23673/RE-436, DATADOI, V1

The dataset includes supporting information files for the article "Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity". The dataset contains results of optimization and frequency calculations carried out by Turbomole and Gaussian. Acid-base properties are the simplest expression of compounds’ coordinating abil...

CN_1.zip

Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

ZIP Archive - 2.7 GB -

Folder with gas-phase Turbomole calculations (part 1)

CN_2.zip

Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

ZIP Archive - 164.0 MB -

Folder with gas-phase Turbomole calculations (part 2)

CN_3.zip

Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

ZIP Archive - 252.8 MB -

Folder with gas-phase Turbomole calculations (part 3)

CN_Cosmo.zip

Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

ZIP Archive - 1.5 GB -

Folder with Turbomole calculations that includes COSMO files

CN_GAU.zip

Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

ZIP Archive - 7.6 MB -

Folder with gas-phase Gaussian calculations without CHK files

migratsioonieelne_statistika.html

Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

HTML - 1.7 KB -

2026. aasta migratsiooni käigus varasemast DataDOI süsteemist üle kantud kasutusstatistika kajastab tegevust eelmises DSpace-põhises süsteemis ega näita Dataverse’i uusi kasutusandmeid. Usage statistics carried over from the previous DataDOI system as part of the 2026 migration reflect activity in the former DSpace-based system and do not represent...

README.txt

Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

Plain Text - 1.8 KB -

README file

Table_filenames.pdf

Sep 27, 2023 - Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity

Adobe PDF - 1.4 MB -

List of all folders and filenames for each calculation

Data of iron, cobalt, and nickel phthalocyanines tri-doped electrospun carbon nanofibre-based catalyst for rechargeable zinc-air battery air electrode

Aug 11, 2023

Muuli, Kaur; Kumar, Rohit; Mooste, Marek; Gudkova, Viktoria; Treshchalov, Alexey; Piirsoo, Helle-Mai; Kikas, Arvo; Aruväli, Jaan; Kisand, Vambola; Tamm, Aile; Krumme, Andres; Moni, Prabu; Wilhelm, Michaela; Tammeveski, Kaido, 2023, "Data of iron, cobalt, and nickel phthalocyanines tri-doped electrospun carbon nanofibre-based catalyst for rechargeable zinc-air battery air electrode", https://doi.org/10.23673/RE-427, DATADOI, V1

This dataset contains the data presented in the figures of pulbished paper "Iron, Cobalt, and Nickel Phthalocyanines Tri-Doped Electro-spun Carbon Nanofibre-Based Catalyst for Rechargeable Zinc-Air Battery Air Electrode" Materials 16 4626 (https://doi.org/10.3390/ma16134626). The electrochemical characterisation data, which was measured in Universi...

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