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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F02%3A54020007%21RIV%2F2003%2FAV0%2FA54003%2FN
rdf:type
skos:Concept n13:Vysledek
dcterms:description
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.
dcterms: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.
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.
skos:notation
RIV/61388955:_____/02:54020007!RIV/2003/AV0/A54003/N
n4:strany
2099;2115
n4:aktivita
n5:P n5:Z
n4:aktivity
P(LN00A032), Z(AV0Z4040901)
n4:cisloPeriodika
9
n4:dodaniDat
n9:2003
n4:domaciTvurceVysledku
n15:1747681 n15:9831339
n4:druhVysledku
n18:J
n4:duvernostUdaju
n17:S
n4:entitaPredkladatele
n14:predkladatel
n4:idSjednocenehoVysledku
656949
n4:idVysledku
RIV/61388955:_____/02:54020007
n4:jazykVysledku
n7:eng
n4:klicovaSlova
copper; - density functional calculations; - ion pairs
n4:klicoveSlovo
n6:-%20density%20functional%20calculations n6:-%20ion%20pairs n6:copper
n4:kodStatuVydavatele
DE - Spolková republika Německo
n4:kontrolniKodProRIV
[BDC264B9347B]
n4:nazevZdroje
Chemistry European Journal
n4:obor
n16:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
5
n4:pocetUcastnikuAkce
0
n4:pocetZahranicnichUcastnikuAkce
0
n4:projekt
n10:LN00A032
n4:rokUplatneniVysledku
n9:2002
n4:svazekPeriodika
8
n4:tvurceVysledku
Holthausen, M. C. Spuhler, P. Nachtigallová, Dana Nachtigall, Petr Sauer, J.
n4:zamer
n11:AV0Z4040901
s:issn
0947-6539
s:numberOfPages
17