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  • Byla provedena kvantově mechanická studie konformací ion–radikálů oligo[fenyl(methyl)silanu]. Konformace neutrálního, kladně a záporně nabitého oligomeru byly optimalizovány pomocí Hartreeho-Fockovy a B3LYP metody. Rozdíly konformací byly vysvětleny pomocí rozdílů v rozdělení elektronových hustot. (cs)
  • A quantum mechanical study of ion–radical conformations in oligo[methyl(phenyl)silane] was performed. The conformations of the neutral, positively, and negatively charged oligomers were optimized by means of the Hartree-Fock and B3LYP methods. The conformational changes are associated with changes of electron density distribution.
  • A quantum mechanical study of ion–radical conformations in oligo[methyl(phenyl)silane] was performed. The conformations of the neutral, positively, and negatively charged oligomers were optimized by means of the Hartree-Fock and B3LYP methods. The conformational changes are associated with changes of electron density distribution. (en)
Title
  • Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method
  • Výpočty konformací ion-radikálů oligo[fenyl(methyl)silanu] metodou B3LYP (cs)
  • Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method (en)
skos:prefLabel
  • Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method
  • Výpočty konformací ion-radikálů oligo[fenyl(methyl)silanu] metodou B3LYP (cs)
  • Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method (en)
skos:notation
  • RIV/61389013:_____/05:00022013!RIV06-GA0-61389013
http://linked.open.../vavai/riv/strany
  • 746;752
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GP203/02/D074)
http://linked.open...iv/cisloPeriodika
  • 6
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 534258
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  • RIV/61389013:_____/05:00022013
http://linked.open...riv/jazykVysledku
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  • polysilane; ion-radical; density functional theory (en)
http://linked.open.../riv/klicoveSlovo
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  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [52FB48700C82]
http://linked.open...i/riv/nazevZdroje
  • International Journal of Quantum Chemistry
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http://linked.open...ichTvurcuVysledku
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 101
http://linked.open...iv/tvurceVysledku
  • Nešpůrek, Stanislav
  • Toman, Petr
  • Jang, W. J.
  • Lee, Ch. E.
issn
  • 0020-7608
number of pages
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