Powder X-ray diffraction assisted evolutionary algorithm for crystal structure prediction
First PXRD assisted crystal structure prediction method that can correct for temperature, strain, and choice of computational method.
Authors
- Eva Zurek (ORCID: https://orcid.org/0000-0003-0738-867X)
- Alberto Otero‐de‐la‐Roza (ORCID: https://orcid.org/0000-0002-6334-3516)
- Stefano Racioppi (ORCID: https://orcid.org/0000-0002-4174-1732)
- Samad Hajinazar (ORCID: https://orcid.org/0000-0002-7255-5932)
Institutions
- Universidad de Oviedo (ES)
- University at Buffalo, State University of New York (US)
Publication Details
- Journal
- Digital Discovery
- Published
- 2024-11-06
- DOI
- https://doi.org/10.1039/d4dd00269e
- Citations
- 9
- Primary Topic
- X-ray Diffraction in Crystallography
- Type
- article
- Field-Weighted Citation Impact
- 1.05
Funders
- National Science Foundation
- State University of New York
- European Commission
- University at Buffalo
- Agencia Estatal de Investigación
- Division of Materials Research