Automated Interactive Infrastructure and Database for Computational Science

Journal article  G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016)
Open access preprint  arXiv:1504.0116 [physics.comp-ph]

AiiDA Graph Gallery

Covalent Organic Frameworks

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A database of 324 Covalent Organic Frameworks for computational modeling was prepared and evaluated in silico for carbon capture and storage. Authors: D. Ongari, L. Talirz, A. V. Yakutovich and B. Smit. doi:10.1021/acscentsci.9b00619

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