About: Vibrational Averaging of the Chemical Shift in Crystalline alpha-Glycine

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Vibrational Averaging of the Chemical Shift in Crystalline alpha-Glycine Vibrational Averaging of the Chemical Shift in Crystalline alpha-Glycine (en)
skos:prefLabel	Vibrational Averaging of the Chemical Shift in Crystalline alpha-Glycine Vibrational Averaging of the Chemical Shift in Crystalline alpha-Glycine (en)
skos:notation	RIV/61388963:_____/12:00376578!RIV13-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/11/0105), P(KJB400550903), P(LH11033), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Bouř, Petr Dračínský, Martin
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	177399
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/12:00376578
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	glycine; chemical shifts calculations; solid-state NMR spectroscopy (en)
http://linked.open.../riv/klicoveSlovo	glycine chemical shifts calculations solid-state NMR spectroscopy
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[21473D92D949]
http://linked.open...i/riv/nazevZdroje	Journal of Computational Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Expanding the Optical Activity Method to the Realm of Biomolecules Development of spectroscopic methods for structural studies of biomolecules Study of isotopic exchange of hydrogen in the position 5 of pyrimidine derivatives and synthesis of pyrimidines with biological activity labeled with tritium.
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	33
http://linked.open...iv/tvurceVysledku	Bouř, Petr Dračínský, Martin
http://linked.open...ain/vavai/riv/wos	000301342100008
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0192-8651
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/jcc.22940

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