129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00068377" target="_blank" >RIV/00216224:14740/13:00068377 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/jcc.23334" target="_blank" >http://dx.doi.org/10.1002/jcc.23334</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.23334" target="_blank" >10.1002/jcc.23334</a>

Result language
angličtina
Original language name
129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
Original language description
The isotropic 129Xe NMR chemical shift for Xe@C60 dissolved in benzene is calculated by piecewise approximation to simulate the real experimental conditions and to evaluate the role of different physical factors influencing the 129Xe NMR chemical shift.The developed computational protocol serves as a prototype for calculations of 129Xe NMR in different Xe atom guest-host systems.
Czech name
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Czech description
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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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Project
<a href="/en/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: Central european institute of technology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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