Year: 2025
Type: article
Abstract: De novo prediction of reticular framework structures is a challenging task for chemists and materials scientists. Herein, a computational workflow that predicts a list of possible reticular frameworks based on only the connectivity and symmetry of node and linker building blocks is presented. This list is ranked based on the occurrence of topologies in known structures, thus providing a manageable number of structures that can be optimized using density functional theory, and inform future experiments. This workflow is broadly applicable, correctly predicts known reticular materials, and furthermore identifies novel unknown phases for some systems. This workflow is available online at https://rationaldesign.pythonanywhere.com/.
Source: Advanced Materials
Institutions: University of Chicago, University of Milan
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $6,070
OpenAlex ID: W4410061487