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Electron density building block approach for metal organic frameworks

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Publication date 2013
Author Chimpri Abita S, Macchi P,
Project Properties of metal-organic materials from accurate electron density determination
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Original article (peer-reviewed)

Journal Physica Scripta
Volume (Issue) 87
Page(s) 048105
Title of proceedings Physica Scripta

Open Access

URL http://boris.unibe.ch/id/eprint/45658
Type of Open Access Repository (Green Open Access)

Abstract

A general introduction to the state of the art in modeling metal organic materials using transferable atomic multipoles is provided. The method is based on the building block partitioning of the electron density, which is illustrated with some examples of potential applications and with detailed discussions of the advantages and pitfalls. The interactions taking place between building blocks are summarized and are used to discuss the properties that can be calculated.
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