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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F12%3A10124309%21RIV13-GA0-11310___
rdf:type
n12:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.3390/molecules171113146
dcterms:description
Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed. Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.
dcterms:title
Stability Computations for Isomers of La@Cn (n = 72, 74, 76) Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
skos:prefLabel
Stability Computations for Isomers of La@Cn (n = 72, 74, 76) Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
skos:notation
RIV/00216208:11310/12:10124309!RIV13-GA0-11310___
n12:predkladatel
n16:orjk%3A11310
n3:aktivita
n8:I n8:P n8:Z
n3:aktivity
I, P(GAP208/10/0179), Z(MSM0021620857)
n3:cisloPeriodika
11
n3:dodaniDat
n13:2013
n3:domaciTvurceVysledku
n4:3305406
n3:druhVysledku
n6:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n22:predkladatel
n3:idSjednocenehoVysledku
170815
n3:idVysledku
RIV/00216208:11310/12:10124309
n3:jazykVysledku
n7:eng
n3:klicovaSlova
IPR and non-IPR fullerene cages; Gibbs-energy evaluations; isomeric stabilities; DFT computations; metallofullerenes
n3:klicoveSlovo
n9:isomeric%20stabilities n9:IPR%20and%20non-IPR%20fullerene%20cages n9:Gibbs-energy%20evaluations n9:DFT%20computations n9:metallofullerenes
n3:kodStatuVydavatele
CH - Švýcarská konfederace
n3:kontrolniKodProRIV
[4A7447510C60]
n3:nazevZdroje
Molecules
n3:obor
n20:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:projekt
n17:GAP208%2F10%2F0179
n3:rokUplatneniVysledku
n13:2012
n3:svazekPeriodika
17
n3:tvurceVysledku
Nagase, Shigeru Lee, Shyi-Long Slanina, Zdeněk Adamowicz, Ludwik Uhlík, Filip Akasaka, Takeshi
n3:wos
000311428400051
n3:zamer
n21:MSM0021620857
s:issn
1420-3049
s:numberOfPages
11
n19:doi
10.3390/molecules171113146
n18:organizacniJednotka
11310