Modeling Ne-21 NMR parameters for carbon nanosystems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00397507" target="_blank" >RIV/61388963:_____/13:00397507 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/mrc.3999" target="_blank" >http://dx.doi.org/10.1002/mrc.3999</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/mrc.3999" target="_blank" >10.1002/mrc.3999</a>
Alternative languages
Result language
angličtina
Original language name
Modeling Ne-21 NMR parameters for carbon nanosystems
Original language description
The potential of nuclear magnetic resonance (NMR) technique in probing the structure of porous systems including carbon nanostructures filled with inert gases is analysed theoretically using accurate calculations of neon (Ne-21) nuclear magnetic shieldings. The CBS estimates of Ne-21 NMR parameters were performed for single atom, its dimer and neon interacting with acetylene, ethylene and 1,3-cyclopentadiene. Several levels of theory including restricted Hartree-Fock (RHF), MOller-Plesset perturbation theory to the second order (MP2), density functional theory (DFT) with van Voorhis and Scuseria's t-dependent gradient-corrected correlation functional (VSXC), coupled cluster with single and doubles excitations (CCSD), with single, doubles and triples included in a perturbative way (CCSD(T)) and single, doubles and tripes excitations (CCSDT) combined with polarization-consistent aug-pcS-n series of basis sets were employed. The impact of neon confinement inside selected fullerene cages u
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Magnetic Resonance in Chemistry
ISSN
0749-1581
e-ISSN
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Volume of the periodical
51
Issue of the periodical within the volume
10
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
676-681
UT code for WoS article
000324072800011
EID of the result in the Scopus database
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