About: Effects of Crystal Packing on NMR Chemical Shift Tensors : Interpretation and Visualization

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Density functional calculations were employed to obtain various molecular properties (the ground-state electron density, the magnitudes and orientations of the components of NMR chemical shift tensor, and the spatial distribution of the isotropic magnetic shielding) for the isolated molecules and for the molecules embedded in supramolecular clusters modeling the crystal environment and their differences were evaluated. Density functional calculations were employed to obtain various molecular properties (the ground-state electron density, the magnitudes and orientations of the components of NMR chemical shift tensor, and the spatial distribution of the isotropic magnetic shielding) for the isolated molecules and for the molecules embedded in supramolecular clusters modeling the crystal environment and their differences were evaluated. (en)
Title	Effects of Crystal Packing on NMR Chemical Shift Tensors : Interpretation and Visualization Effects of Crystal Packing on NMR Chemical Shift Tensors : Interpretation and Visualization (en)
skos:prefLabel	Effects of Crystal Packing on NMR Chemical Shift Tensors : Interpretation and Visualization Effects of Crystal Packing on NMR Chemical Shift Tensors : Interpretation and Visualization (en)
skos:notation	RIV/00216224:14740/13:00066049!RIV14-MSM-14740___
http://linked.open...avai/predkladatel	Středoevropský technologický institut
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(GAP206/11/0550)
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Bouzková, Kateřina Novosadová, Lucie Pipíška, Matej Marek, Radek Babinský, Martin
http://linked.open.../riv/druhVysledku	O - Ostatní výsledky nezařaditelné do žádného z výše uvedených druhů výsledku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	71926
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/13:00066049
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR chemical shift tensor; electron deformation density; shielding deformation density; intermolecular interactions (en)
http://linked.open.../riv/klicoveSlovo	NMR chemical shift tensor electron deformation density shielding deformation density intermolecular interactions
http://linked.open...ontrolniKodProRIV	[8835349BC7F7]
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	5 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Solid-State NMR Spectroscopy of Organic Molecules, Polymorphs, Solvates, and Complexes Central european institute of technology
http://linked.open...UplatneniVysledku	2013
http://linked.open...iv/tvurceVysledku	Bouzková, Kateřina Marek, Radek Novosadová, Lucie Pipíška, Matej Babinský, Martin
http://localhost/t...ganizacniJednotka	14740

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