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 > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Chimpri, Abita Shyorotra, 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: |
05 Dec 2022 14:30 |
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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