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Revealing the bonding pattern from the molecular electron density using single exponential decay detector : an orbital-free alternative to the electron localization function
Journal
ChemPhysChem
Author
de Silva Piotr
Korchowiec Jacek
Wesolowski Tomasz A.
Volume
13
Issue
15
Pages
3462-3465
ISSN
1439-4235
eISSN
1439-7641
Keywords in English
bonding
computational chemistry
electron density
electron localization function
single exponential decay detector
Language
English
Container language
English
Abstract in English
We introduce a new tool (single exponential decay detector: SEDD) to extract information about bonding and localization in atoms, molecules, or molecular assemblies. The practical evaluation of SEDD does not require any explicit information about the orbitals. The only quantity needed is the electron density (calculated or experimental) and its derivatives up to the second order.
Affiliation
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
Scopus© citations
43
| cris.lastimport.scopus | 2024-04-24T05:53:19Z | |
| cris.lastimport.wos | 2024-04-10T02:31:30Z | |
| dc.abstract.en | We introduce a new tool (single exponential decay detector: SEDD) to extract information about bonding and localization in atoms, molecules, or molecular assemblies. The practical evaluation of SEDD does not require any explicit information about the orbitals. The only quantity needed is the electron density (calculated or experimental) and its derivatives up to the second order. | pl |
| dc.affiliation | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego | pl |
| dc.contributor.author | de Silva, Piotr - 126082 | pl |
| dc.contributor.author | Korchowiec, Jacek - 129106 | pl |
| dc.contributor.author | Wesolowski, Tomasz A. | pl |
| dc.date.accessioned | 2015-03-11T09:11:24Z | |
| dc.date.available | 2015-03-11T09:11:24Z | |
| dc.date.issued | 2012 | pl |
| dc.description.number | 15 | pl |
| dc.description.physical | 3462-3465 | pl |
| dc.description.volume | 13 | pl |
| dc.identifier.doi | 10.1002/cphc.201200500 | pl |
| dc.identifier.eissn | 1439-7641 | pl |
| dc.identifier.issn | 1439-4235 | pl |
| dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/3687 | |
| dc.language | eng | pl |
| dc.language.container | eng | pl |
| dc.rights | Dodaję tylko opis bibliograficzny | * |
| dc.rights.licence | bez licencji | |
| dc.rights.uri | * | |
| dc.subject.en | bonding | pl |
| dc.subject.en | computational chemistry | pl |
| dc.subject.en | electron density | pl |
| dc.subject.en | electron localization function | pl |
| dc.subject.en | single exponential decay detector | pl |
| dc.subtype | Article | pl |
| dc.title | Revealing the bonding pattern from the molecular electron density using single exponential decay detector : an orbital-free alternative to the electron localization function | pl |
| dc.title.journal | ChemPhysChem | pl |
| dc.type | JournalArticle | pl |
| dspace.entity.type | Publication |
Affiliations
No affiliation
de Silva, Piotr
Korchowiec, Jacek
Wesolowski, Tomasz A.