pyCOFBuilder: A python package for automated creation of Covalent Organic Framework structures based on the reticular approach

Vol 2, 2023 - 165135
Oral
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Abstract

- Here we introduce pyCOFBuilder, a software to generate the structure of Covalent Organic Frameworks based on the reticular approach
- We show that the structures generated are similar to the experimentally observed
- We show examples of the application of the software to discover new materials for CO2 capture

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Institutions
  • 1 Universidade Federal do Rio de Janeiro
Track
  • Solids and Surfaces
Keywords
covalent organic framework; reticular chemistry; CO2 capture; python code