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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

2012
journal article
article
10.1002/cphc.201200500
Journal
ChemPhysChem
Author
de Silva Piotr

Korchowiec Jacek

Wesolowski Tomasz A.
Volume
13
Number
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
Journal 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
47
cris.lastimport.wos2024-04-10T02:31:30Z
dc.abstract.enWe 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.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorde Silva, Piotr - 126082 pl
dc.contributor.authorKorchowiec, Jacek - 129106 pl
dc.contributor.authorWesolowski, Tomasz A.pl
dc.date.accessioned2015-03-11T09:11:24Z
dc.date.available2015-03-11T09:11:24Z
dc.date.issued2012pl
dc.description.number15pl
dc.description.physical3462-3465pl
dc.description.volume13pl
dc.identifier.doi10.1002/cphc.201200500pl
dc.identifier.eissn1439-7641pl
dc.identifier.issn1439-4235pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/3687
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licenceBez licencji otwartego dostępu
dc.rights.uri*
dc.subject.enbondingpl
dc.subject.encomputational chemistrypl
dc.subject.enelectron densitypl
dc.subject.enelectron localization functionpl
dc.subject.ensingle exponential decay detectorpl
dc.subtypeArticlepl
dc.titleRevealing the bonding pattern from the molecular electron density using single exponential decay detector : an orbital-free alternative to the electron localization functionpl
dc.title.journalChemPhysChempl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-10T02:31:30Z
dc.abstract.enpl
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.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.contributor.authorpl
de Silva, Piotr - 126082
dc.contributor.authorpl
Korchowiec, Jacek - 129106
dc.contributor.authorpl
Wesolowski, Tomasz A.
dc.date.accessioned
2015-03-11T09:11:24Z
dc.date.available
2015-03-11T09:11:24Z
dc.date.issuedpl
2012
dc.description.numberpl
15
dc.description.physicalpl
3462-3465
dc.description.volumepl
13
dc.identifier.doipl
10.1002/cphc.201200500
dc.identifier.eissnpl
1439-7641
dc.identifier.issnpl
1439-4235
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/3687
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
Bez licencji otwartego dostępu
dc.rights.uri*
dc.subject.enpl
bonding
dc.subject.enpl
computational chemistry
dc.subject.enpl
electron density
dc.subject.enpl
electron localization function
dc.subject.enpl
single exponential decay detector
dc.subtypepl
Article
dc.titlepl
Revealing the bonding pattern from the molecular electron density using single exponential decay detector : an orbital-free alternative to the electron localization function
dc.title.journalpl
ChemPhysChem
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations
No affiliation
de Silva, Piotr
Korchowiec, Jacek
Wesolowski, Tomasz A.

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