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Description
| - Density functional theory (DFT) calculations are reported for Eu@C74, where the considered C74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagonpentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Eu@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible.
- Density functional theory (DFT) calculations are reported for Eu@C74, where the considered C74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagonpentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Eu@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible. (en)
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Title
| - Stability Calculations for Eu@C74 Isomers
- Stability Calculations for Eu@C74 Isomers (en)
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skos:prefLabel
| - Stability Calculations for Eu@C74 Isomers
- Stability Calculations for Eu@C74 Isomers (en)
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skos:notation
| - RIV/00216208:11310/13:10134037!RIV14-GA0-11310___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - I, P(GAP208/10/0179), Z(MSM0021620857)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/00216208:11310/13:10134037
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - nanoscience; Gibbs-energy evaluations; optimized syntheses; stability islands; DFT computations; lanthanoid encapsulations; C74 endohedrals; metallofullerenes (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - International Journal of Quantum Chemistry
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Adamowicz, Ludwik
- Lee, Shyi-Long
- Nagase, Shigeru
- Slanina, Zdeněk
- Uhlík, Filip
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://bibframe.org/vocab/doi
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http://localhost/t...ganizacniJednotka
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