About: Influence of stacking interactions on NMR chemical shielding tensors in benzene and formamide homodimers as studied by HF, DFT and MP2 calculations.

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Influence of stacking interactions on NMR chemical shielding tensors in benzene and formamide homodimers as studied by HF, DFT and MP2 calculations. Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Systematic investigation of the dependencies of the isotropic chemical shielding and the chemical shielding anisotropy upon the vertical-stacking distance for the respective N-15, H-1, and C-13 nuclei present in simple models representing the aromatic and nonaromatic stacking has been carried out. Although the approaches employed differ in the way they treat the effects of electron correlation and hence their ability to account for the energetics of stacking varies significantly, the qualitative characteristics of the stacking-induced variation in the chemical shielding parameters remain unchanged. This substantiates the use of the computationally cheap, DFT based methods in modeling the secondary structural effects on chemical shielding parameters of biomolecular systems. Systematic investigation of the dependencies of the isotropic chemical shielding and the chemical shielding anisotropy upon the vertical-stacking distance for the respective N-15, H-1, and C-13 nuclei present in simple models representing the aromatic and nonaromatic stacking has been carried out. Although the approaches employed differ in the way they treat the effects of electron correlation and hence their ability to account for the energetics of stacking varies significantly, the qualitative characteristics of the stacking-induced variation in the chemical shielding parameters remain unchanged. This substantiates the use of the computationally cheap, DFT based methods in modeling the secondary structural effects on chemical shielding parameters of biomolecular systems. (en)
Title	Influence of stacking interactions on NMR chemical shielding tensors in benzene and formamide homodimers as studied by HF, DFT and MP2 calculations. Influence of stacking interactions on NMR chemical shielding tensors in benzene and formamide homodimers as studied by HF, DFT and MP2 calculations. (en)
skos:prefLabel	Influence of stacking interactions on NMR chemical shielding tensors in benzene and formamide homodimers as studied by HF, DFT and MP2 calculations. Influence of stacking interactions on NMR chemical shielding tensors in benzene and formamide homodimers as studied by HF, DFT and MP2 calculations. (en)
skos:notation	RIV/61389013:_____/03:55033170!RIV/2004/AV0/A55004/N
http://linked.open.../vavai/riv/strany	3952;3959
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(KJB4050311), Z(AV0Z4050913)
http://linked.open...iv/cisloPeriodika	19
http://linked.open...vai/riv/dodaniDat	2004
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	610362
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/03:55033170
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR; chemical shielding tensor; ab initio (en)
http://linked.open.../riv/klicoveSlovo	NMR ab initio chemical shielding tensor
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[31AE6582FC02]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry. A
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Supramolecular Structures of Amphiphilic Block Copolymers Containing Oligopeptide Segments
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	107
http://linked.open...iv/tvurceVysledku	Czernek, Jiří
http://linked.open...n/vavai/riv/zamer	Cílená syntéza a studium chemických, fyzikálně-chemických a fyzikálních vlastností makromolekulárních a nadmolekulárních látek a soustav pro vyspělé technologie
issn	1089-5639
number of pages	8 (xsd:int)

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 112 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software