| STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK a Michal STRAKA. 129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent. Journal of Computational Chemistry. New York: John Wiley & Sons, 2013, roč. 34, č. 22, s. 1890-1898. ISSN 0192-8651. Dostupné z: https://dx.doi.org/10.1002/jcc.23334. |
Další formáty:
BibTeX
LaTeX
RIS
@article{1107893,
author = {Standara, Stanislav and Kulhánek, Petr and Marek, Radek and Straka, Michal},
article_location = {New York},
article_number = {22},
doi = {http://dx.doi.org/10.1002/jcc.23334},
keywords = {129Xe NMR; Xe@C60; dynamical averaging; explicit solvent ; relativistic effects},
language = {eng},
issn = {0192-8651},
journal = {Journal of Computational Chemistry},
title = {129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent},
url = {http://dx.doi.org/10.1002/jcc.23334},
volume = {34},
year = {2013}
}
TY - JOUR
ID - 1107893
AU - Standara, Stanislav - Kulhánek, Petr - Marek, Radek - Straka, Michal
PY - 2013
TI - 129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
JF - Journal of Computational Chemistry
VL - 34
IS - 22
SP - 1890-1898
EP - 1890-1898
PB - John Wiley & Sons
SN - 01928651
KW - 129Xe NMR
KW - Xe@C60
KW - dynamical averaging
KW - explicit solvent
KW - relativistic effects
UR - http://dx.doi.org/10.1002/jcc.23334
L2 - http://dx.doi.org/10.1002/jcc.23334
N2 - 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.
ER -
STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK a Michal STRAKA. 129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent. \textit{Journal of Computational Chemistry}. New York: John Wiley \&{} Sons, 2013, roč.~34, č.~22, s.~1890-1898. ISSN~0192-8651. Dostupné z: https://dx.doi.org/10.1002/jcc.23334.
|
