From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00428633" target="_blank" >RIV/61388963:_____/14:00428633 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2013.848301" target="_blank" >http://dx.doi.org/10.1080/00268976.2013.848301</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2013.848301" target="_blank" >10.1080/00268976.2013.848301</a>
Alternative languages
Result language
angličtina
Original language name
From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures
Original language 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) anddensity 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP208%2F11%2F0105" target="_blank" >GAP208/11/0105: Expanding the Optical Activity Method to the Realm of Biomolecules</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
112
Issue of the periodical within the volume
5/6
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
645-653
UT code for WoS article
000333941400012
EID of the result in the Scopus database
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