This HTML5 document contains 48 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
n14http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F61388963%3A_____%2F09%3A00327979%21RIV10-MSM-61388963/
dctermshttp://purl.org/dc/terms/
n15http://linked.opendata.cz/resource/domain/vavai/riv/tvurce/
n9http://linked.opendata.cz/resource/domain/vavai/projekt/
n12http://linked.opendata.cz/ontology/domain/vavai/
n10http://linked.opendata.cz/resource/domain/vavai/zamer/
shttp://schema.org/
skoshttp://www.w3.org/2004/02/skos/core#
n3http://linked.opendata.cz/ontology/domain/vavai/riv/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n4http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n18http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n13http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n8http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n17http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n11http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n7http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F09%3A00327979%21RIV10-MSM-61388963
rdf:type
n12:Vysledek skos:Concept
dcterms:description
To gain insight into the prospects for a few-dimensional ab initio quantum-mechanical description of the vibrational motions of conformationally flexible molecular systems, the characteristic stretching vibrations of the most stable tryptophan conformations have been probed using simple one- and two-dimensional anharmonic Hamiltonians and potential energy functions evaluated by quantum chemical procedures. The calculated vibrational spectral patterns have been found to be in a robust harmony with their experimental counterparts, thus proving the adequacy of the theory used for the reliable assignment of the experimental data. Therefore, the approach appears to be a suitable tool for assigning the vibrational probing modes even of systems which are too large to be tractable by the standard normal-coordinate analysis. To gain insight into the prospects for a few-dimensional ab initio quantum-mechanical description of the vibrational motions of conformationally flexible molecular systems, the characteristic stretching vibrations of the most stable tryptophan conformations have been probed using simple one- and two-dimensional anharmonic Hamiltonians and potential energy functions evaluated by quantum chemical procedures. The calculated vibrational spectral patterns have been found to be in a robust harmony with their experimental counterparts, thus proving the adequacy of the theory used for the reliable assignment of the experimental data. Therefore, the approach appears to be a suitable tool for assigning the vibrational probing modes even of systems which are too large to be tractable by the standard normal-coordinate analysis.
dcterms:title
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies
skos:prefLabel
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies
skos:notation
RIV/61388963:_____/09:00327979!RIV10-MSM-61388963
n3:aktivita
n13:P n13:Z
n3:aktivity
P(GA203/06/0420), P(IAA400550511), P(IAA400550808), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
n3:cisloPeriodika
20
n3:dodaniDat
n7:2010
n3:domaciTvurceVysledku
n15:2932016 n15:5865875 n15:1890646
n3:druhVysledku
n11:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
301679
n3:idVysledku
RIV/61388963:_____/09:00327979
n3:jazykVysledku
n8:eng
n3:klicovaSlova
tryptophan; anharmonicity; harmonic frequencies; ab initio
n3:klicoveSlovo
n4:anharmonicity n4:ab%20initio n4:harmonic%20frequencies n4:tryptophan
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[150D148047F3]
n3:nazevZdroje
Physical Chemistry Chemical Physics
n3:obor
n17:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:projekt
n9:GA203%2F06%2F0420 n9:IAA400550511 n9:IAA400550808 n9:LC512
n3:rokUplatneniVysledku
n7:2009
n3:svazekPeriodika
11
n3:tvurceVysledku
Hobza, Pavel Špirko, Vladimír Kabeláč, Martin
n3:wos
000266065400014
n3:zamer
n10:MSM6198959216 n10:AV0Z40550506
s:issn
1463-9076
s:numberOfPages
6