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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F14%3A00428633%21RIV15-GA0-61388963
rdf:type
n9:Vysledek skos:Concept
dcterms:description
In this study, we outlined a pragmatic approach for structural studies leading to better understanding of polycarbon structures using Ne-21 as a nuclear magnetic resonance (NMR) probe. Ne-21 NMR parameters of a single neon atom and its dimer were predicted at the CCSD(T) level in combination with large basis sets. At a lower level of theory, an interaction of neon atom with 1,3-cyclopentadiene ring and with five- and six-membered rings in carbazole was studied using the restricted Hartree-Fock (RHF) and density functional theory (DFT) combined with smaller basis sets. The RHF and DFT modelling of neon interaction with nanosized objects were performed on cyclacenes and selected fullerenes. In this study, we outlined a pragmatic approach for structural studies leading to better understanding of polycarbon structures using Ne-21 as a nuclear magnetic resonance (NMR) probe. Ne-21 NMR parameters of a single neon atom and its dimer were predicted at the CCSD(T) level in combination with large basis sets. At a lower level of theory, an interaction of neon atom with 1,3-cyclopentadiene ring and with five- and six-membered rings in carbazole was studied using the restricted Hartree-Fock (RHF) and density functional theory (DFT) combined with smaller basis sets. The RHF and DFT modelling of neon interaction with nanosized objects were performed on cyclacenes and selected fullerenes.
dcterms:title
From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures
skos:prefLabel
From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures
skos:notation
RIV/61388963:_____/14:00428633!RIV15-GA0-61388963
n3:aktivita
n7:P n7:I
n3:aktivity
I, P(GAP208/11/0105)
n3:cisloPeriodika
5/6
n3:dodaniDat
n12:2015
n3:domaciTvurceVysledku
n5:8227322
n3:druhVysledku
n8:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n11:predkladatel
n3:idSjednocenehoVysledku
17578
n3:idVysledku
RIV/61388963:_____/14:00428633
n3:jazykVysledku
n18:eng
n3:klicovaSlova
DFT; Ne-21 NMR; dispersion interactions; carbazole; cyclacenes; fullerenes
n3:klicoveSlovo
n4:carbazole n4:cyclacenes n4:fullerenes n4:dispersion%20interactions n4:DFT n4:Ne-21%20NMR
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[23CC91259654]
n3:nazevZdroje
Molecular Physics
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:projekt
n17:GAP208%2F11%2F0105
n3:rokUplatneniVysledku
n12:2014
n3:svazekPeriodika
112
n3:tvurceVysledku
Stachów, M. Kupka, T. Radula-Janik, K. Kaminský, Jakub Nieradka, M. Stobinski, L.
n3:wos
000333941400012
s:issn
0026-8976
s:numberOfPages
9
n14:doi
10.1080/00268976.2013.848301