About: Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Periodický DFT a kombinovaný QM-pot přístup byl použit k popisu interakce CO s aktivními centry (Cu+) v zeolitech. CO vibrační frekvence v systému Cu+/FER byly vypočteny omega(CO)/r(CO) škálovací metodou, která je založena na korelaci mezi CO frekvencí (CCSD(T)) a CO vazebnou délkou (DFT) získanou na řadě modelových molekul. (cs) Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu+ sites in FER. The CO stretching frequencies were calculated using omega(CO)/r(CO) scaling method relating frequencies determined using a high-level quantum-chemical (coupled clusters) method for simple carbonyls to CO bond lengths calculated using periodic DFT and QM-pot methods for the Cu+-zeolite system. Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu+ sites in FER. The CO stretching frequencies were calculated using omega(CO)/r(CO) scaling method relating frequencies determined using a high-level quantum-chemical (coupled clusters) method for simple carbonyls to CO bond lengths calculated using periodic DFT and QM-pot methods for the Cu+-zeolite system. (en)
Title	Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study Studium interakce CO s aktivními centry (Cu) v zeolitech: periodický a hybridní QM/IPF přístup (cs) Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study (en)
skos:prefLabel	Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study Studium interakce CO s aktivními centry (Cu) v zeolitech: periodický a hybridní QM/IPF přístup (cs) Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study (en)
skos:notation	RIV/61388963:_____/05:00023554!RIV06-MSM-61388963
http://linked.open.../vavai/riv/strany	9631;9638
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC512), Z(AV0Z4055905)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Šilhan, Martin Nachtigall, Petr Bludský, Ota
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	546605
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/05:00023554
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Cu-exchanged zeolites; carbon-monoxide (en)
http://linked.open.../riv/klicoveSlovo	Cu-exchanged zeolites carbon-monoxide
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4692B6CF020E]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry. B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	109
http://linked.open...iv/tvurceVysledku	Bludský, Ota Nachtigall, Petr Benco, L. Bucko, T. Hafner, J. Šilhan, Martin
http://linked.open...n/vavai/riv/zamer	Chemical principles of selected biological phenomena in medicine and ecology
issn	1089-5647
number of pages	8 (xsd:int)

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 36 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software