Search Results - "Uzunova, Ellie L" :: K.UTB vyhledávací portál

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Cation site preference in zeolite clinoptilolite: A density functional study

by Uzunova, Ellie L., Mikosch, Hans
Published in Microporous and mesoporous materials (01.09.2013)

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A theoretical study of nitric oxide adsorption and dissociation on copper-exchanged zeolites SSZ-13 and SAPO-34: the impact of framework acid-base properties

by Uzunova, Ellie L, Mikosch, Hans
Published in Physical chemistry chemical physics : PCCP (28.04.2016)

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Adsorption and Activation of Ethene in Transition Metal Exchanged Zeolite Clinoptilolite: a Density Functional Study

by Uzunova, Ellie L, Mikosch, Hans
Published in ACS catalysis (06.12.2013)

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Electronic, magnetic structure and water splitting reactivity of the iron-sulfur dimers and their hexacarbonyl complexes: A density functional study

by Uzunova, Ellie L, Mikosch, Hans
Published in The Journal of chemical physics (28.07.2014)

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Electronic structure and reactivity in water splitting of the iron oxide dimers and their hexacarbonyls: a density functional study

by Uzunova, Ellie L, Mikosch, Hans
Published in The Journal of chemical physics (14.01.2014)

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Cation binding of Li(), Na() and Zn() to cobalt and iron sulphide clusters electronic structure study

by Uzunova, Ellie L
Published in Physical chemistry chemical physics : PCCP (31.08.2022)

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Cation pair formation in copper and palladium exchanged MFI zeolite frameworks - a theoretical study

by Uzunova, Ellie L
Published in Physical chemistry chemical physics : PCCP (10.07.2019)

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Density functional study of copper-exchanged zeolites and related microporous materials: Adsorption of nitrosyls

by Uzunova, Ellie L., Mikosch, Hans, St. Nikolov, Georgi
Published in International journal of quantum chemistry (05.03.2013)

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CO2 conversion to methanol on Cu(I) oxide nanolayers and clusters: an electronic structure insight into the reaction mechanism

by Uzunova, Ellie L, Seriani, Nicola, Mikosch, Hans
Published in Physical chemistry chemical physics : PCCP (28.04.2015)

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Adsorption of phosphates and phosphoric acid in zeolite clinoptilolite: Electronic structure study

by Uzunova, Ellie L., Mikosch, Hans
Published in Microporous and mesoporous materials (15.09.2016)

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Pathways of selective catalytic CO2 two-step reduction on di-iron, di-cobalt and iron-cobalt disulfide carbonyls – an electronic structure study

by Uzunova, Ellie L
Published in Catalysis science & technology (21.02.2019)

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Electronic Structure of Trioxide, Oxoperoxide, Oxosuperoxide, and Ozonide Clusters of the 3d Elements: Density Functional Theory Study

by Uzunova, Ellie L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.03.2011)

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Density Functional Study of the Stable Oxidation States and the Binding of Oxygen in MO4 Clusters of the 3d Elements

by Uzunova, Ellie L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.10.2011)

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: a comparative density functional study

by Uzunova, Ellie L, Mikosch, Hans, Nikolov, Georgi St
Published in The Journal of chemical physics (07.03.2008)

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Electronic Structure and Reactivity of Cobalt Oxide Dimers and Their Hexacarbonyl Complexes: A Density Functional Study

by Uzunova, Ellie L, Mikosch, Hans
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.03.2012)

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Intersystem Crossings of the Triplet and Singlet States in Cobalt and Copper Mononitrosyls

by Uzunova, Ellie L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.10.2009)

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Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study

by Uzunova, Ellie L, Göltl, Florian, Kresse, Georg, Hafner, Jürgen
Published in Journal of physical chemistry. C (02.04.2009)

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Interaction of Molecular Nitrogen and Oxygen with Extraframework Cations in Zeolites with Double Six-Membered Rings of Oxygen-Bridged Silicon and Aluminum Atoms: A DFT Study

by Mikosch, Hans, Uzunova, Ellie L, St. Nikolov, Georgi
Published in The journal of physical chemistry. B (09.06.2005)

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Electronic Structure and Stability of Double Six-Membered Rings of Oxygen-Bridged Silicon and Aluminum Atoms Related to Cation Site Occupancy in FAU Zeolites: a DFT Study

by Uzunova, Ellie L, Mikosch, Hans
Published in The journal of physical chemistry. B (03.06.2004)

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Cation-deficient nano-dimensional particle size cobalt–manganese spinel mixed oxides

by Klissurski, Dimitar G., Uzunova, Ellie L.
Published in Applied surface science (31.05.2003)

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