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. |
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@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.
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