Ab initio Simulation of Cu-Species in Zeolites: Siting, Coordination, UV-VIS Spectra and Reactivity.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F01%3A54010081" target="_blank" >RIV/61388955:_____/01:54010081 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Ab initio Simulation of Cu-Species in Zeolites: Siting, Coordination, UV-VIS Spectra and Reactivity.
Original language description
Reliability of various models commonly used for the description of interaction of transition metal ions with zeolite matrices was investigated and discused. Currently the most reliable combined quantum mechanics/molecular mechanics model was used for thestudy of copper ion interaction with high-silica zeolite matrices (ZSM-5,FER). The interaction of copper sites inside the zeolite matrices with NO molecule was also investigated.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of the NATO Advanced Research Workshop on Catalysis by Unique Metal Ion Structures in Solid Matrices.
ISBN
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ISSN
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e-ISSN
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Number of pages
14
Pages from-to
221-234
Publisher name
Kluwer Academic
Place of publication
Dordrecht
Event location
Praha-Průhonice [CZ]
Event date
Jul 4, 2000
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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