Electron density building block approach for metal organic frameworks

Chimpri, Abita S.; Macchi, Piero (2013). Electron density building block approach for metal organic frameworks. Physica scripta, 87(4), 048105. Institute of Physics Publishing IOP 10.1088/0031-8949/87/04/048105

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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.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Chimpri, Abita Shyorotra and Macchi, Piero

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry
500 Science > 530 Physics

ISSN:

0031-8949

Publisher:

Institute of Physics Publishing IOP

Funders:

[4] Swiss National Science Foundation

Projects:

[168] Properties of organometallic molecular materials from accurate electron density distribution

Language:

English

Submitter:

Piero Macchi

Date Deposited:

10 Apr 2014 14:54

Last Modified:

01 Dec 2016 08:32

Publisher DOI:

10.1088/0031-8949/87/04/048105

BORIS DOI:

10.7892/boris.45658

URI:

https://boris.unibe.ch/id/eprint/45658

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