Electron density building block approach for metal organic frameworks
| Data(s) |
01/04/2013
|
|---|---|
| Resumo |
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. |
| Formato |
application/pdf |
| Identificador |
http://boris.unibe.ch/45658/1/83_PhysScripta_2013.pdf 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 <http://dx.doi.org/10.1088/0031-8949/87/04/048105> doi:10.7892/boris.45658 info:doi:10.1088/0031-8949/87/04/048105 urn:issn:0031-8949 |
| Idioma(s) |
eng |
| Publicador |
Institute of Physics Publishing IOP |
| Relação |
http://boris.unibe.ch/45658/ |
| Direitos |
info:eu-repo/semantics/restrictedAccess |
| Fonte |
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 <http://dx.doi.org/10.1088/0031-8949/87/04/048105> |
| Palavras-Chave | #570 Life sciences; biology #540 Chemistry #530 Physics |
| Tipo |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion PeerReviewed |
