Experimental tests for quality validation of computationally predicted crystal structures – a case of a conformationally flexible procyanidin A-2 dihydrate
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DOI: 10.1039/c7ce00618g
Abstract: Crystal structure prediction (CSP) of large, flexible, multi-component crystals is currently one of the most challenging computational tasks. In this work, we present a new approach to the CSP procedure, in which computationally generated crystal… read more here.
Keywords: crystal structure; experimental tests; procyanidin dihydrate; crystal structures ... See more keywords