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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. (en)
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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 (en)
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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 (en)
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skos:notation
| - RIV/61388963:_____/14:00428633!RIV15-GA0-61388963
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/14:00428633
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - DFT; Ne-21 NMR; dispersion interactions; carbazole; cyclacenes; fullerenes (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Kaminský, Jakub
- Kupka, T.
- Nieradka, M.
- Stachów, M.
- Stobinski, L.
- Radula-Janik, K.
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http://linked.open...ain/vavai/riv/wos
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issn
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number of pages
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http://bibframe.org/vocab/doi
| - 10.1080/00268976.2013.848301
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