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  • The siting and coordination of Cu1 pairs in zeolite ZSM-5 have been studied by means of a combined quantum mechanics/interatomic potential function technique. A missing Cu1-Cu1 interaction potential term in the force field has been parameterized. Several distinct coordination sites for Cu1 pairs have been identified within the ZSM-5 framework. The excitation and emission energies for the singlet-triplet transition of the Cu1 pairs have been studied.
  • The siting and coordination of Cu1 pairs in zeolite ZSM-5 have been studied by means of a combined quantum mechanics/interatomic potential function technique. A missing Cu1-Cu1 interaction potential term in the force field has been parameterized. Several distinct coordination sites for Cu1 pairs have been identified within the ZSM-5 framework. The excitation and emission energies for the singlet-triplet transition of the Cu1 pairs have been studied. (en)
Title
  • On the Existence of Cu(I) Dimers in ZSM-5 - A Computational Study.
  • On the Existence of Cu(I) Dimers in ZSM-5 - A Computational Study. (en)
skos:prefLabel
  • On the Existence of Cu(I) Dimers in ZSM-5 - A Computational Study.
  • On the Existence of Cu(I) Dimers in ZSM-5 - A Computational Study. (en)
skos:notation
  • RIV/61388955:_____/02:54020007!RIV/2003/AV0/A54003/N
http://linked.open.../vavai/riv/strany
  • 2099;2115
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika
  • 9
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 656949
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/02:54020007
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • copper; - density functional calculations; - ion pairs (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV
  • [BDC264B9347B]
http://linked.open...i/riv/nazevZdroje
  • Chemistry European Journal
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...ocetUcastnikuAkce
http://linked.open...nichUcastnikuAkce
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 8
http://linked.open...iv/tvurceVysledku
  • Nachtigall, Petr
  • Nachtigallová, Dana
  • Sauer, J.
  • Holthausen, M. C.
  • Spuhler, P.
http://linked.open...n/vavai/riv/zamer
issn
  • 0947-6539
number of pages
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