Dr. Ellie L. Uzunova

Institute of General and Inorganic Chemistry

List of SELECTED Publications

“Cation binding of Li(I), Na(I) and Zn(II) to cobalt and iron sulphide clusters – electronic structure study”

E. L. Uzunova Phys. Chem. Chem. Phys., 2022, 24, 20228-20238.

“Cation pair formation in copper and palladium exchanged MFI zeolite frameworks – a theoretical study”

E. L. Uzunova Phys. Chem. Chem. Phys., 2019, 21, 14786-14798.

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

E. L. Uzunova Catal. Sci. Technol., 2019, 9, 1039-1047.

“Theoretical Study of Nitrogen Dioxide and Nitric Oxide Co-Adsorption and DeNOx Reaction on Cu-SAPO-34 and Cu-SSZ-13 in Presence of Brønsted Acid Sites”

E. L. Uzunova Molecular Catalysis 2018, 447, 47-55.

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

E. L. Uzunova, H. Mikosch Microporous and Mesoporous Materials 2016, 232, 119.

“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”

E. L. Uzunova, H. Mikosch Phys. Chem. Chem. Phys., 2016, 18, 11233.

“CO₂ Conversion to Methanol on Cu(I) Oxide Nanolayers and Clusters: Electronic Structure Insight into the Reaction Mechanism ”

E. L. Uzunova, N. Seriani, H. Mikosch Phys. Chem. Chem. Phys., 2015, 17, 11088.

“Electronic, Magnetic Structure and Water Splitting Reactivity of the Iron-Sulfur Dimers and their Hexacarbonyl Complexes: A Density Functional Study”

E. L. Uzunova, H. Mikosch J. Chem. Phys., 2014, 141, 044307.

“Electronic Structure and Reactivity in Water Splitting of the Iron Oxide Dimers and their Hexacarbonyls: a Density Functional Study”

E. L. Uzunova, H. Mikosch J. Chem. Phys., 2014, 140, 024303.

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

E. L. Uzunova, H. Mikosch ACS Catal. 2013, 3, 2759.

“Cation Site Preference in Zeolite Clinoptilolite: A Density Functional Study”

E. L. Uzunova, H. Mikosch Microporous and Mesoporous Materials 2013, 177, 113.

“Electronic Structure and Reactivity of Cobalt Oxide Dimers and their Hexacarbonyl Complexes: a Density Functional Study”

E. L. Uzunova, H. Mikosch J. Phys. Chem. A, 2012, 116, 3295 Reprint

“Density Functional Study of Copper-Exchanged Zeolites and Related Microporous Materials. Adsorption of Nitrosyls”

E. L. Uzunova, H. Mikosch, G. Nikolov Int. J. Quant. Chem., 2013, 113, 723.

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

E. L. Uzunova J. Phys. Chem. A, 2011, 115, 10665 Reprint

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

E. L. Uzunova J. Phys. Chem. A, 2011, 115, 1320 Reprint

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

E. L. Uzunova J. Phys. Chem. A, 2009, 113, 11266 Reprint

“Electronic Structure of Oxide, Peroxide and Superoxide Clusters of the 3d elements: a Comparative Density Functional Study”

E. L. Uzunova, H. Mikosch, G. Nikolov J. Chem. Phys., 2008, 128, 094307

“Theoretical Study of Transition Metal Cation Exchanged Zeolites: Interaction with NO”

E. L. Uzunova, H. Mikosch, J. Hafner J. Mol. Struct. (THEOCHEM) 2009, 912, 88

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

E. L. Uzunova, F. Göltl, G. Kresse, J. Hafner J. Phys. Chem. C, 2009, 113, 5274

“Adsorption of NO on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study”

E. L. Uzunova, H. Mikosch, J. Hafner J. Phys. Chem. C, 2008, 112, 2632

“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”

H. Mikosch, E. L. Uzunova, G. Nikolov J. Phys. Chem. B, 2005, 109, 11119

“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”

E. L. Uzunova, H. Mikosch J. Phys. Chem. B, 2004, 108, 6981

“Vibrational Modes of Double Six-Member Rings of Oxygen-Bridged Silicon and Aluminum Atoms in Zeolites: a DFT Study”

H. Mikosch, E. L. Uzunova, G. Nikolov J. Phys. Chem. B, 2004, 108, 13200

“Manganese, Iron, Cobalt and Nickel Oxo-, Peroxo- and Superoxo-Clusters: A Density Functional Theory Study”

E. L. Uzunova, G. Nikolov, H. Mikosch ChemPhysChem 5 (2004) 192-201

“Electronic Structure and Vibrational Modes of Cobalt Oxide Clusters CoO_n and their Monoanions”

E. L. Uzunova, G. Nikolov, H. Mikosch J. Phys. Chem. A, 2002, 106, 4104

“Cation-Deficient Nano-dimensional Particle Size Cobalt-Manganese Spinel Mixed Oxides”

D. Klissurski, E. L. Uzunova Applied Surface Science 214 (2003) 370

“DFT Study of Zeolite LTA Structural Fragments – Double Four-Member Rings of Oxygen-bridged Silicon and Aluminum Atoms”

E. L. Uzunova, G. Nikolov J. Phys. Chem. A, 2000, 104, 5302

“Vibrational Modes of Double Four-Member Rings of Oxygen-Bridged Silicon and Aluminum Atoms: A DFT Study”

E. L. Uzunova, G. Nikolov J. Phys. Chem. B, 2000, 104, 7299

“Surface Studies of Nano-dimensional Particle Size Iron-manganese Spinel Mixed Oxides”

E. L. Uzunova, D. Klissurski, S. Nemska Can. J. Chem., 76 (1998) 1361

“Synthesis of Nano-Dimensional Iron-Cobalt Mixed Oxides from Layered-Type Carbonate Hydroxide Precursors”

E. L. Uzunova, I. Mitov, D. Klissurski Bull. Chem. Soc. Japan, 70 (1997) 1985

“Iron-manganese Hydroxycarbonate Precursors in the Synthesis of High-Dispersity Spinel Mixed Oxides”

E. L. Uzunova, I. Mitov, D. Klissurski J. Mater. Chem., 6 (1996) 1035

“Synthesis and Features of Binary Cobaltite Spinels (A Review)”

D. G. Klissurski, E. L. Uzunova J. Mater. Sci., 29 (1994) 285

“Nickel-Iron Hydroxidecarbonate Precursors in the Synthesis of High-dispersity Oxides”

E. L. Uzunova, D. Klissurski, St. Kassabov J. Mater. Chem., 4 (1994) 153

“Selective Catalytic Oxydehydrogenation of Methane to Z-But-2-ene over Cobalt Ferrite”

C. P. Besoukhanova, E. L. Uzunova, V. Nenova J. Chem. Soc., Chem. Commun., 1993, 485

“Oxidative Oligomerization of Methane over Transition Metal Oxides, Supported on ZSM-5 Zeolite”

C. P. Besoukhanova, E. L. Uzunova, V. Nenova, H. Lechert Catalysis of Organic Reactions, (Ed. M. G. Scaros and M. L. Prunier), Marcel Dekker Inc. 1995, p. 497

“Cobalt-Iron Hydroxidecarbonate Precursor for the Synthesis of High-Dispersity Spinel Mixed Oxides”

E. L. Uzunova, D. Klissurski, I. Mitov, P. Stefanov Chem. Mater., 5 (1993) 576

“Synthesis of Nickel Cobaltite Spinel from Coprecipitated Nickel-Cobalt Hydroxidecarbonate”

D. G. Klissurski, E. L. Uzunova Chem. Mater., 3(6) (1991) 1060

Hexagonal Prism (D6R) in FAU - faujasite, CHA - chabazite and other Zeolites