In silico design of three-dimensional porous covalent organic frameworks via known synthesis routes and commercially available species

Richard L. Martin, Cory M. Simon, Bharat Medasani, David K. Britt, Berend Smit & Maciej Haranczyk
Covalent organic frameworks (COFs) are a class of advanced nanoporous polymeric materials which combine the crystallinity of metal–organic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). Like other advanced porous materials, COFs can potentially be designed to meet the needs of a variety of applications, from energy, to security, to human health. In this work, we construct in silico a database of hypothetical three-dimensional, crystalline COFs. In constructing...
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