Description
This repository contains structural data and quantum chemical calculations on binary d-metal oxides. Detailed description can be found from the following publication:
Structural properties and magnetic ground states of 100 binary d-metal oxides studied by hybrid density functional methods, M. S. Kuklin, K. Eklund, J. Linnera, A. Ropponen, N. Tolvanen, A. J. Karttunen, Molecules 2022, 27, 874. DOI: 10.3390/molecules27030874
Structural properties and magnetic ground states of 100 binary d-metal oxides studied by hybrid density functional methods, M. S. Kuklin, K. Eklund, J. Linnera, A. Ropponen, N. Tolvanen, A. J. Karttunen, Molecules 2022, 27, 874. DOI: 10.3390/molecules27030874
| Date made available | 16 Mar 2023 |
|---|---|
| Publisher | GitHub |
| Date of data production | Nov 2021 - Mar 2023 |
Dataset Licences
- CC0-1.0
Research output
- 2 Article
-
Elastic Properties of Binary d-Metal Oxides Studied by Hybrid Density Functional Methods
Eklund, K., Alajoki, J. & Karttunen, A. J., 3 May 2023, In: Crystal Growth and Design. 23, 5, p. 3427–3436Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile12 Citations (Scopus)172 Downloads (Pure) -
Structural Properties and Magnetic Ground States of 100 Binary d-Metal Oxides Studied by Hybrid Density Functional Methods
Kuklin, M. S., Eklund, K., Linnera, J., Ropponen, A., Tolvanen, N. & Karttunen, A. J., 1 Feb 2022, In: Molecules. 27, 3, 26 p., 874.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile31 Citations (Web of Science)317 Downloads (Pure)
Projects
- 1 Finished
-
ATOM-THERMOX: Atomistic Thermal Engineering of Metal Oxides (ATOM-THERMOX)
Karttunen, A. (Principal investigator), Conley, K. (Project Member), Linnera, J. (Project Member), Makara, E. (Project Member), Hellsten, N. (Project Member), Kuklin, M. (Project Member), Albrecht, E. (Project Member), Mattila, N. (Project Member), Eklund, K. (Project Member) & Modi, V. (Project Member)
01/09/2018 → 31/08/2022
Project: Academy of Finland: Other research funding
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- DataSetCite