About: Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The benchmark set is proposed, which comprises 126 principal elements of chemical shielding tensors, and the respective isotropic chemical shielding values, of all 42 13C nuclei in crystalline Tyr–D–Ala–Phe and Tyr–Ala–Phe tripeptides with known, but highly dissimilar structures. These data are obtained by both the NMR measurements and the density functional theory in the pseudopotential plane-wave scheme. Using the CASTEP program, several computational strategies are employed, for which the level of agreement between calculations and experiment is established. This set is mainly intended for the validation of methods capable of predicting the 13C NMR parameters in solid-state systems. The benchmark set is proposed, which comprises 126 principal elements of chemical shielding tensors, and the respective isotropic chemical shielding values, of all 42 13C nuclei in crystalline Tyr–D–Ala–Phe and Tyr–Ala–Phe tripeptides with known, but highly dissimilar structures. These data are obtained by both the NMR measurements and the density functional theory in the pseudopotential plane-wave scheme. Using the CASTEP program, several computational strategies are employed, for which the level of agreement between calculations and experiment is established. This set is mainly intended for the validation of methods capable of predicting the 13C NMR parameters in solid-state systems. (en)
Title	Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state (en)
skos:prefLabel	Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state (en)
skos:notation	RIV/61389013:_____/12:00374890!RIV12-AV0-61389013
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(2B08021), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Czernek, Jiří
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 makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	124700
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/12:00374890
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR; CST; DFT (en)
http://linked.open.../riv/klicoveSlovo	CST NMR DFT
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[71D11A916F3F]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	NMR crystallography of active pharmaceuticals ingredients for industrial applications
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	527
http://linked.open...iv/tvurceVysledku	Czernek, Jiří Pawlak, T. Potrzebowski, M. J.
http://linked.open...ain/vavai/riv/wos	000300614300007
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	0009-2614
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2012.01.013

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