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Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm
[post]
2019
unpublished
<p>A function-led computational discovery using an evolutionary algorithm was used to find potential fullerene (C60) encapsulants within the chemical space of porous organic cages. This makes use of a tailored fitness function that includes consideration of the interaction energy between the cage and the C60 molecule, the shape persistence of the cage, and the symmetry of the assemblies. We find that the promising host cages for C60 evolve over the simulations towards systems that share
doi:10.26434/chemrxiv.9757862.v1
fatcat:cml3xp242faenmucgi3ym6cigu