Vibrational Averaging of the Chemical Shift in Crystalline alpha-Glycine

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00376578" target="_blank" >RIV/61388963:_____/12:00376578 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/jcc.22940" target="_blank" >http://dx.doi.org/10.1002/jcc.22940</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.22940" target="_blank" >10.1002/jcc.22940</a>

Result language
angličtina
Original language name
Vibrational Averaging of the Chemical Shift in Crystalline alpha-Glycine
Original language description
Averaging of the chemical shift over the molecular motion improves the simulated data and provides additional information about the temperature dependence and system dynamics. However, crystal modeling is difficult due to the limited precision of the plane-wave density functional theory (DFT) methods and approximate vibrational schemes. On the glycine example, we investigate how the averaging can be achieved within the periodic boundary conditions at the DFT level.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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