About: From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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)
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)
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)
skos:notation	RIV/61388963:_____/14:00428633!RIV15-GA0-61388963
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/11/0105)
http://linked.open...iv/cisloPeriodika	5/6
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Kaminský, Jakub
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	17578
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/14:00428633
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DFT; Ne-21 NMR; dispersion interactions; carbazole; cyclacenes; fullerenes (en)
http://linked.open.../riv/klicoveSlovo	cyclacenes carbazole DFT dispersion interactions Ne-21 NMR fullerenes
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[23CC91259654]
http://linked.open...i/riv/nazevZdroje	Molecular Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Expanding the Optical Activity Method to the Realm of Biomolecules
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	112
http://linked.open...iv/tvurceVysledku	Kaminský, Jakub Kupka, T. Nieradka, M. Stachów, M. Stobinski, L. Radula-Janik, K.
http://linked.open...ain/vavai/riv/wos	000333941400012
issn	0026-8976
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1080/00268976.2013.848301

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