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Cover Image, Volume 34, Issue 30 Journal of Computational Chemistry 34

Article first published online: 10 OCT 2013 | DOI: 10.1002/jcc.23467

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Kick3 is an extension of the Kick-fragment algorithm, defined as being paired with a computationally efficient method such as third-order self-consistent-charge densityfunctional tight-binding (DFTB3). In the study by Matthew A. Addicoat et al. on page 2591, arbitrary molecular fragments from a pre-described ordered list of an arbitrary number of different fragments are placed in a 3-dimensional space, in much the same manner as haphazard Legos. The structure generation algorithm is conformationally aware and will create conformational isomers by random rotations around pre-described rotatable bonds, which is useful, for example, for the side chains of ionic liquid ions.

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