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Fakultät für Chemie
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S05 V06 E86
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Wissenschaftliche/r Mitarbeiter/in, Prof. Spohr
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Die folgenden Publikationen sind in der Online-Universitätsbibliographie der Universität Duisburg-Essen verzeichnet. Weitere Informationen finden Sie gegebenenfalls auch auf den persönlichen Webseiten der Person.
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2-Propanol interacting with Co3O4(001) : A combined vSFS and AIMD studyIn: The Journal of Chemical Physics (JCP) Jg. 158 (2023) Nr. 16,ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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African fictions to boost the scientific culture in AfricaIn: Nature Reviews Materials Jg. 7 (2022) Nr. 9, S. 675 - 676ISSN: 2058-8437Online Volltext: dx.doi.org/ (Open Access)
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Electronic, Elastic and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles CalculationsIn: Crystals Jg. 13 (2022) Nr. 1,ISSN: 2073-4352Online Volltext: dx.doi.org/ (Open Access)
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Electronic, Structural, Mechanical, and Thermodynamic Properties of CoYSb (Y = Cr, Mo, W) Half-Heusler Compounds as Potential Spintronic MaterialsIn: Solids Jg. 3 (2022) Nr. 1, S. 22 - 33ISSN: 2673-6497Online Volltext: dx.doi.org/ (Open Access)
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Engineering of Cation Occupancy of CoFe₂O₄ Oxidation Catalysts by Nanosecond, Single-Pulse Laser Excitation in WaterIn: ChemCatChem Jg. 14 (2022) Nr. 10,ISSN: 1867-3899; 1867-3880Online Volltext: dx.doi.org/ (Open Access)
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First-Principles Calculations of the Phonon, Mechanical and Thermoelectric Properties of Half-Heusler Alloy VIrSi AlloysIn: Crystals Jg. 12 (2022) Nr. 12,ISSN: 2073-4352Online Volltext: dx.doi.org/ (Open Access)
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Influence of temperature, surface composition and electrochemical environment on 2-propanol decomposition at the Co O (001)/H O interfaceIn: Applied Surface Science Advances Jg. 12 (2022)ISSN: 2666-5239Online Volltext: dx.doi.org/ (Open Access)
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Magnesium-Modified Co₃O₄ Catalyst with Remarkable Performance for Toluene Low Temperature Deep OxidationIn: Catalysts Jg. 12 (2022) Nr. 4,ISSN: 2073-4344Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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Probing the Local Environment of Active Sites during 2-Propanol Oxidation to Acetone on the Co₃O₄ (001) Surface : Insights from First-Principles O K-Edge XANES SpectroscopyIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 127 (2022) Nr. 11, S. 5351 - 5357ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edgeIn: Beilstein Journal of Nanotechnology Jg. 13 (2022) S. 975 - 985ISSN: 2190-4286Online Volltext: dx.doi.org/ (Open Access)
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X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co₃ O₄ : Experimental and Theoretical StudiesIn: Nanomaterials Jg. 12 (2022) Nr. 6,ISSN: 2079-4991Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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2d slab models of nanotubes based on tetragonal tio2 structures : Validation over a diameter rangeIn: Nanomaterials Jg. 11 (2021) Nr. 8,ISSN: 2079-4991Online Volltext: dx.doi.org/ (Open Access)
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Band structure and absorption spectra of NH₄XI₃ (X = Pb, Mg) based hybrid Perovskite for UV ray protector and electrochromic materials applicationsIn: Journal of Physics and Chemistry of Solids Jg. 151 (2021)ISSN: 0022-3697; 1879-2553; 0369-8726Online Volltext: dx.doi.org/
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Bandgap Correction and Spin-Orbit Coupling Induced Absorption Spectra of Dimethylammonium Lead Iodide for Solar Cell AbsorberIn: Frontiers in Energy Research Jg. 9 (2021)ISSN: 2296-598XOnline Volltext: dx.doi.org/ Online Volltext (Open Access)
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Impact of single-pulse, low-intensity laser post-processing on structure and activity of mesostructured cobalt oxide for the oxygen evolution reactionIn: ACS Applied Materials & Interfaces Jg. 13 (2021) Nr. 44, S. 51962 - 51973ISSN: 1944-8252; 1944-8244Online Volltext: dx.doi.org/ (Open Access)
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Theoretical insights into magnetization in graphene containing single and interacting nanoporous defectsIn: Physica E: Low-dimensional systems & nanostructures Jg. 128 (2021) S. 114564ISSN: 1386-9477; 1873-1759Online Volltext: dx.doi.org/
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Two good friends? : Interactions between experiments and molecular dynamics simulationsIn: Unikate: Berichte aus Forschung und Lehre (2021) Nr. 57: Katalyse : Alles andere als oberflächlich, S. 123 - 132ISSN: 0944-6060; 1869-3881Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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2D slab models of TiO₂ nanotubes for simulation of water adsorption : Validation over a diameter rangeIn: Results in Physics Jg. 19 (2020) S. 103527ISSN: 2211-3797Online Volltext: dx.doi.org/ (Open Access)
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Computer modeling of semiconductor nanotubes for water splittingIn: Current Opinion in Electrochemistry Jg. 19 (2020) S. 88 - 95ISSN: 2451-9111; 2451-9103Online Volltext: dx.doi.org/
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Impact of Solvation on the Structure and Reactivity of the Co₃O₄ (001)/H₂O Interface : Insights From Molecular Dynamics SimulationsIn: Frontiers in Energy Research Jg. 8 (2020)ISSN: 2296-598XOnline Volltext: dx.doi.org/ Online Volltext (Open Access)
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An army of science championsIn: Nature Jg. 572 (2019) Nr. 7767, S. 143 - 145ISSN: 0028-0836; 1476-4687Online Volltext: dx.doi.org/ (Open Access)
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Electronic and optical properties of pristine, N- and S-doped water-covered TiO₂ nanotube surfacesIn: The Journal of Chemical Physics (JCP) Jg. 150 (2019) Nr. 4, S. 041714ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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First-Principles Evaluation of the Morphology of WS₂ Nanotubes for Application as Visible-Light-Driven Water-Splitting PhotocatalystsIn: ACS Omega Jg. 4 (2019) Nr. 1, S. 1434 - 1442ISSN: 2470-1343Online Volltext: dx.doi.org/ (Open Access)
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Photooxidation of Water on Pristine, S- And N-Doped TiO₂(001) Nanotube Surfaces : A DFT + U StudyIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 123 (2019) Nr. 37, S. 22691 - 22698ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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Validation of a constrained 2D slab model for water adsorption simulation on 1D periodic TiOIn: Computational Condensed Matter Jg. 15 (2018) S. 69 - 78ISSN: 2352-2143Online Volltext: dx.doi.org/
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Water Adsorption on Clean and Defective Anatase TiO₂ (001) Nanotube Surfaces : A Surface Science ApproachIn: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 122 (2018) Nr. 21, S. 5432 - 5440ISSN: 1520-6106; 1089-5647; 1520-5207Online Volltext: dx.doi.org/
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Water adsorbate phases on ZnO and impact of vapor pressure on the equilibrium shape of nanoparticlesIn: The Journal of Chemical Physics (JCP) Jg. 148 (2018) Nr. 5,ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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Water aggregation and dissociation on the ZnO(1010) surfaceIn: Physical Chemistry, Chemical Physics (PCCP) Jg. 19 (2017) Nr. 2, S. 1466 - 1486ISSN: 1463-9076; 1463-9084Online Volltext: dx.doi.org/ (Open Access)