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IOP Publishing, Physica Scripta, 4(87), p. 048106

DOI: 10.1088/0031-8949/87/04/048106

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Perspectives for quantum chemical topology in crystallography

Journal article published in 2013 by A. Martín Pendás ORCID, E. Francisco, A. Costales ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We present in this paper an outlook on how the use of quantum chemical topology techniques in crystallography has evolved over the years, together with a personal view of the fields where significant advances might be expected in the near future. The non-availability of either experimental or theoretical reduced density matrices of order greater than 1 is identified as a major bottleneck in future developments, and the use of cluster models is identified as a temporary solution to this problem that is explored in simple systems.