Materials for Energy Conversion and Storage
Disciplines
Chemistry (50%); Nanotechnology (25%); Physics, Astronomy (25%)
Keywords
- Energy Conversion,
- Energy Storage,
- Surfaces,
- Interfaces,
- Electrocatalysis,
- Photocatalysis
The continued combustion of fossil fuels to satisfy a growing energy demand have led the world to the brink of a climate crisis. We can no longer transfer carbon from the lithosphere into the atmosphere to obtain our energy, chemicals, materials, and fuels. Instead, we must re-cycle elements already present in the atmosphere or biosphere to produce recyclable carriers for renewable energy. Closing the associated water and carbon dioxide cycles will be crucial for this challenge, as this holds the key to store sustainable energy in synthetic chemicals (=fuels). Our vision is to create a leading Energy Materials Research Centre enabling the understanding and design of efficient energy conversion, paving the way towards a fossil fuel-free society. Abundant molecules such as water and carbon dioxide are the ideal feedstock for the chemical storage of energy created from renewable sources. Two potential routes are splitting water into oxygen and hydrogen, and converting carbon dioxide into higher-value products: commodity chemicals (formic acid, formaldehyde, methanol, methane as substitute natural gas), and fuels (longer-chain alkanes, olefines). The most-promising conversion processes are electrocatalysis (using electricity) and photocatalysis (using sunlight), but they suffer from low efficiencies and the need for precious metal catalysts. We need to replace rare with abundant elements or discover alternative, inexpensive catalysts with high activity, selectivity, and stability. To achieve these goals, we need to understand the fundamental processes, mechanisms, and material properties of photo- and electrocatalysts at the most basic, the atomic scale. We also need to establish how the surfaces/interfaces function on a molecular level over a wide parameter range, particularly under the working conditions of the catalysts. A long-term secondary goal of MECS will be to transfer the fundamental understanding and design of advanced energy materials to applications via interactions with industry and relevant stakeholders. The multi-faceted nature of the problem calls for a interdisciplinary approach exploiting synergies and cross- fertilization. This COE brings together our country`s best minds and provides them with the means to cooperate and create a sustainable network that promises scientific breakthroughs and attracts future talent. The team includes experts in physics, chemistry, surface and material science, and leaders in computational modeling. Promoting young scientists, the COE includes a structured doctorate program for PhDs and special training for postdocs and early career researchers. Interactions with stakeholders will be intertwined with scientific and technical studies. The Board of Directors includes Ulrike Diebold (TU Wien), Stefan Freunberger (IST Austria), Leticia Gonzlez (Universität Wien), Julia Kunze-Liebhäuser (Universität Innsbruck), and Günther Rupprechter (TU Wien; Director of Research).
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Board of Directors (01.10.2023 -)
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Director of Research (01.10.2023 -)
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Board of Directors (01.10.2023 -)
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Stefan Freunberger, Institute of Science and Technology - Austria (ISTA)Board of Directors (01.10.2023 -)
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Board of Directors (01.10.2023 -)
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Bingqing Cheng, Institute of Science and Technology - Austria (ISTA) (31.3.2023 -)
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Alexander Opitz, Technische Universität Wien (31.3.2023 -)
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Alexey Cherevan, Technische Universität Wien (31.3.2023 -)
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Dominik Eder, Technische Universität Wien (31.3.2023 -)
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Florian Libisch, Technische Universität Wien (31.3.2023 -)
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Gareth Parkinson, Technische Universität Wien (31.3.2023 -)
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Georg Kent Hellerup Madsen, Technische Universität Wien (31.3.2023 -)
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Jürgen Fleig, Technische Universität Wien (31.3.2023 -)
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Katharina Schröder, Technische Universität Wien (31.3.2023 -)
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Markus Valtiner, Technische Universität Wien (31.3.2023 -)
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Davide Bonifazi, Universität Wien (31.3.2023 -)
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Georg Kresse, Universität Wien (31.3.2023 -)
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Jani Kotakoski, Universität Wien (31.3.2023 -)
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Christoph Rameshan, Montanuniversität Leoben (3.7.2024 -)
- Institute of Science and Technology - Austria (ISTA) - 8%
- Technische Universität Wien - 72%
- Universität Innsbruck - 4%
- Universität Wien - 16%
- Jan Rossmeisl, University of Copenhagen - Denmark
- Andreas Stierle, Deutsches Elektronensynchrotron - Germany
- Norbert H. Menzler, Forschungszentrum Jülich - Germany
- Martin Bram, Forschungszentrum Jülich GmbH - Germany
- Karsten Reuter, Fritz-Haber-Institut d. Max-Planck-Gesellschaft Berlin - Germany
- Aliaksandr Bandarenka, Technical University of Munich - Germany
- Nicola Armaroli, ISOF - Italy
- Luca Gregoratti, Elettra-Sincrotrone Trieste - Italy
- Livia B. Pártay, University of Warwick
Research Output
- 138 Publications
- 1 Patents
- 1 Policies
- 19 Disseminations
- 45 Scientific Awards
- 14 Fundings
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2026
Title Atomically clean free-standing two-dimensional materials through heating in ultra-high vacuum DOI 10.1088/2053-1583/ae33d1 Type Journal Article Author Irschik P Journal 2D Materials -
2026
Title In situ Raman study on sulfur vacancies in monolayer MoS 2 DOI 10.1088/2053-1583/ae6b2b Type Journal Article Author Daniel L Journal 2D Materials -
2026
Title The Oxygen Partial Pressure Dependence of Space Charges at SrTiO3|Mixed Ionic Electronic Conducting Oxide Heterojunctions. DOI 10.1002/smtd.202500728 Type Journal Article Author Steinbach C Journal Small methods -
2026
Title Probing the structure of D 2 O ice layers on ALD-grown ZrO 2 , Al 2 O 3 and TiO 2 thin films by sum frequency generation (SFG) spectroscopy DOI 10.1039/d5fd00152h Type Journal Article Author Li X Journal Faraday Discussions -
2026
Title CO on a Rh/Fe3O4 single-atom catalyst: high-resolution infrared spectroscopy and near-ambient-pressure scanning tunnelling microscopy. DOI 10.1039/d5fd00158g Type Journal Article Author Barama Neh Journal Faraday discussions -
2026
Title Extending SHARC to Periodic Systems: A SHARC-VASP Interface for First-Principles Nonadiabatic Dynamics DOI 10.1021/acs.jctc.6c01191 Type Journal Article Author Romanelli M Journal Journal of Chemical Theory and Computation -
2026
Title From batch to flow plasmon catalysis: revealing mass transport limits in Au@Pd nanocatalysts for Suzuki coupling. DOI 10.1039/d5nr03832d Type Journal Article Author Erzina M Journal Nanoscale Pages 5357-5370 -
2026
Title Laser writing of plasmonic catalytic microchannels on UiO-66 layer. DOI 10.1039/d5nr05068e Type Journal Article Author Gorbunova A Journal Nanoscale Pages 6369-6380 -
2026
Title Cu-doped perovskites: Tuning methanol steam reforming performance DOI 10.1016/j.cej.2026.177447 Type Journal Article Author Berger T Journal Chemical Engineering Journal -
2026
Title The redox chemistry of La0.5Sr0.5Cr0.2Mn0.8O3- and its application in high capacity anodes of oxygen ion batteries. DOI 10.1039/d6ta00585c Type Journal Article Author Wagner B Journal Journal of materials chemistry. A Pages 25240-25254 -
2026
Title Sulfone-decorated hypercrosslinked polymers for sacrificial light-driven hydrogen evolution from water. DOI 10.1039/d6ta01673a Type Journal Article Author Schweng P Journal Journal of materials chemistry. A Pages 31624-31631 -
2026
Title Engineering hierarchical porosity in MOFs for host-guest chemistry with large organometallic complexes. DOI 10.1039/d6ta02595a Type Journal Article Author Blaschke J Journal Journal of materials chemistry. A Pages 27667-27682 -
2026
Title Valorization of pineapple leaf waste into Fe-Modified biochar for efficient H2S adsorption. DOI 10.1016/j.biortech.2026.134556 Type Journal Article Author Chanka N Journal Bioresource technology Pages 134556 -
2026
Title Guided Adaptive Diffusion: An Evolutionary Framework for Multimodal Atomistic Structure Prediction. DOI 10.1021/acs.jcim.6c00843 Type Journal Article Author Adel A Journal Journal of chemical information and modeling -
2026
Title A XANES study of Cu adatom coordination on Fe3O4(001). DOI 10.1039/d5cc04046a Type Journal Article Author Eratam F Journal Chemical communications (Cambridge, England) -
2026
Title Nanoporous BNC network on Au(111) from a borazine-based arylalkyne. DOI 10.1039/d5cc07416a Type Journal Article Author Ibarra-Barreno Cm Journal Chemical communications (Cambridge, England) Pages 6945-6949 -
2026
Title Photocatalytic upcycling of PET into methane, hydrogen and high-value liquid products. DOI 10.1039/d5gc03562g Type Journal Article Author Weisweiller M Journal Green chemistry : an international journal and green chemistry resource : GC Pages 309-317 -
2026
Title In-situ surface reconstruction of silver-based MOCHAs via chalcogen depletion for durable CO-to-CO electrocatalysis DOI 10.1016/j.jcou.2026.103488 Type Journal Article Author Rabl-Wolff H Journal Journal of CO2 Utilization -
2026
Title Photocatalytic Ammonia Synthesis using Fe-Based MOFs: The Role of Ligand Functionalization. DOI 10.1021/jacs.5c22833 Type Journal Article Author Bischoff J Journal Journal of the American Chemical Society Pages 21382-21392 -
2026
Title Single photon emitters in hBN: Limitations of atomic resolution imaging and potential sources of error. DOI 10.1016/j.ultramic.2026.114318 Type Journal Article Author Lamprecht D Journal Ultramicroscopy Pages 114318 -
2026
Title Designing effective single-molecule electromagnets with radially -conjugated carbon structures DOI 10.1038/s41467-026-74365-6 Type Journal Article Author Shi W Journal Nature Communications -
2026
Title Band Alignment in Ultrathin Mixed Conducting Oxide Layers. DOI 10.1021/acsami.6c08854 Type Journal Article Author Steinbach C Journal ACS applied materials & interfaces Pages 34596-34607 -
2026
Title Active learning potentials for first-principles phase diagrams using replica-exchange nested sampling. DOI 10.1038/s41524-026-01989-z Type Journal Article Author Unglert N Journal npj computational materials Pages 107 -
2026
Title Structural and Plasmonic Evolution in Mixed-Dimensionality Bismuth/Graphene Heterostructures. DOI 10.1021/acsami.5c20752 Type Journal Article Author Gupta T Journal ACS applied materials & interfaces Pages 15430-15443 -
2026
Title Quantitative Modeling of Nanopore Formation in 2D MoS2 by Swift Heavy-Ion Irradiation. DOI 10.1021/acsami.5c20044 Type Journal Article Author Liebsch Y Journal ACS applied materials & interfaces Pages 7237-7248 -
2026
Title Upcycling Pond Coal Ash for CO Oxidation: An Operando Spectroscopic Study DOI 10.1021/acssusresmgt.6c00299 Type Journal Article Author Maqbool Q Journal ACS Sustainable Resource Management -
2026
Title Origin of circular and triangular pores in electron-irradiated hexagonal boron nitride DOI 10.1038/s41467-026-76612-2 Type Journal Article Author Javed U Journal Nature Communications -
2026
Title Low curvature combined with high amorphization improves SERS sensitivity of semiconducting Rh-Se mesoporous nanospheres toward non-adsorbing resistant pollutants. DOI 10.1038/s41467-026-75365-2 Type Journal Article Author Kang Y Journal Nature communications -
2026
Title Vibrationally Induced Resonances in Lasing. DOI 10.1021/acs.jpclett.5c04028 Type Journal Article Author Müller K Journal The journal of physical chemistry letters Pages 5275-5279 -
2026
Title Multiscale Microscopy via Automation: Dual Magnification Environmental Scanning Electron Microscopy Imaging by Frame Alternation DOI 10.1002/admt.202600009 Type Journal Article Author Vuijk M Journal Advanced Materials Technologies -
2026
Title Hydrogen Activation via Dihydride Formation on a Rh1/Fe3O4(001) Single-Atom Catalyst. DOI 10.1002/anie.202525745 Type Journal Article Author Wang C Journal Angewandte Chemie (International ed. in English) -
2026
Title Benzoyl-Xanthenoxanthenes: Versatile Chromophores for Light-Engaging Applications. DOI 10.1002/anie.202523349 Type Journal Article Author De Luca C Journal Angewandte Chemie (International ed. in English) -
2026
Title Thermoelectrics-Mediated Photon-Phonon-Electron Coupling Enables Unconventional Thermal Contributions in Plasmonic Catalysis DOI 10.1002/adfm.77363 Type Journal Article Author Ma Y Journal Advanced Functional Materials -
2026
Title Facet-Selective Electrostatic Assembling of 2D MXene onto Anisotropic Single-Crystal Metal Oxides for Enhanced Photocatalysis. DOI 10.1002/adma.202519087 Type Journal Article Author Kashiwaya S Journal Advanced materials (Deerfield Beach, Fla.) -
2026
Title Entropic-dielectric interplay governs ion adsorption in inner electric double layers. DOI 10.1126/sciadv.aee9469 Type Journal Article Author Olgiati M Journal Science advances -
2026
Title Atomically Precise Cluster Cocatalysts: Missing Link toward Heterogenized Photocatalytic Systems. DOI 10.1021/acsnano.5c15286 Type Journal Article Author Nagaraju Myakala S Journal ACS nano Pages 99-118 -
2026
Title How Realistic Are Idealized Copper Surfaces? A Machine Learning Study of Rough Copper-Water Interfaces. DOI 10.1021/acsmaterialsau.5c00174 Type Journal Article Author Erhard Lc Journal ACS materials Au Pages 379-389 -
2026
Title Oxide Growth and Place-Exchange on Au(111) in Alkaline Electrolyte. DOI 10.1021/acselectrochem.5c00505 Type Journal Article Author Moser T Journal ACS electrochemistry Pages 726-734 -
2026
Title Revisiting MOF-Derived Single-Atom Electrocatalysts: Limitations, Characterizations, and Design Strategies. DOI 10.1021/acs.nanolett.5c05986 Type Journal Article Author Huang Z Journal Nano letters Pages 1152-1162 -
2026
Title Facile and Fast Microwave-Assisted Synthesis of Metalated PCN-222 for Light-Driven Hydrogen Evolution Reaction DOI 10.1021/acsomega.6c01020 Type Journal Article Author Ebrahimi A Journal ACS Omega -
2026
Title Substrate-dependent pore formation in molybdenum disulfide monolayers under ion irradiation. DOI 10.3762/bjnano.17.54 Type Journal Article Author Liebsch Y Journal Beilstein journal of nanotechnology Pages 769-780 -
2025
Title "Single-atom" catalysis: An opportunity for surface science DOI 10.1016/j.susc.2024.122687 Type Journal Article Author Parkinson G Journal Surface Science -
2025
Title Rationalizing the "anomalous" electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations DOI 10.1016/j.susc.2025.122694 Type Journal Article Author Diesen E Journal Surface Science -
2025
Title Quantifying protons in triple conducting perovskite-type oxides via laser-induced breakdown spectroscopy - A comparative validation approach DOI 10.1016/j.ssi.2025.117033 Type Journal Article Author Maurer M Journal Solid State Ionics -
2025
Title Computing anharmonic infrared spectra of polycyclic aromatic hydrocarbons using machine learning molecular dynamics DOI 10.1093/mnras/staf1156 Type Journal Article Author Mai X Journal Monthly Notices of the Royal Astronomical Society -
2025
Title Online Coupling High-Temperature Electrolysis with Carbonylation Reactions: A Powerful Method for Continuous Carbon Dioxide Utilization DOI 10.1002/ange.202420578 Type Journal Article Author Stagel K Journal Angewandte Chemie -
2025
Title Uncovering the Atomic Structure of Substitutional Platinum Dopants in MoS2 with Single-Sideband Ptychography. DOI 10.1021/acs.nanolett.5c00919 Type Journal Article Author Lamprecht D Journal Nano letters Pages 8931-8938 -
2025
Title Strain Control of Valley Polarization Dynamics in a 2D Semiconductor via Exciton Hybridization. DOI 10.1021/acs.nanolett.5c02636 Type Journal Article Author Kumar Am Journal Nano letters Pages 15164-15172 -
2025
Title Upcycling hazardous waste into high-performance Ni/-Al2O3 catalysts for CO2 methanation. DOI 10.1039/d4gc05217j Type Journal Article Author Maqbool Q Journal Green chemistry : an international journal and green chemistry resource : GC Pages 2706-2722 -
2025
Title Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations. DOI 10.1039/d4sc03378g Type Journal Article Author Jinnouchi R Journal Chemical science Pages 2335-2343 -
2025
Title The dark side of metal exsolution: a combined in situ surface spectroscopic and electrochemical study on perovskite-type cathodes for high-temperature CO 2 electrolysis DOI 10.1039/d5ey00013k Type Journal Article Author Melcher C Journal EES Catalysis -
2025
Title Calcium-Functionalized MgCeAl-Supported Nickel Catalysts for Enhancing Syngas Production via Dry Reforming. DOI 10.1021/acs.iecr.5c00941 Type Journal Article Author Phichairatanaphong O Journal Industrial & engineering chemistry research Pages 11782-11793 -
2025
Title From flat to stepped: active learning frameworks for investigating local structure at copper-water interfaces. DOI 10.1039/d5cp00396b Type Journal Article Author Schörghuber J Journal Physical chemistry chemical physics : PCCP Pages 9169-9177 -
2025
Title The surface phase diagram of Fe3O4(001) revisited. DOI 10.1039/d5lf00022j Type Journal Article Author Sombut P Journal RSC applied interfaces Pages 673-683 -
2025
Title Molecular arrangements in the first monolayer of Cu-phthalocyanine on In2O3(111). DOI 10.1039/d5tc01394a Type Journal Article Author Blatnik Ma Journal Journal of materials chemistry. C Pages 17650-17661 -
2025
Title Reducibility, adsorption energies, surface acidity - fundamental material properties for fast oxygen exchange. DOI 10.1039/d5ta05637c Type Journal Article Author Siebenhofer M Journal Journal of materials chemistry. A Pages 29885-29899 -
2025
Title Engineering active intermetallic Pt-Zn sites via vapour-solid synthesis for photocatalytic hydrogen production. DOI 10.1039/d5se00487j Type Journal Article Author Garstenauer D Journal Sustainable energy & fuels Pages 3283-3292 -
2025
Title Multi-technique characterization of rhodium gem-dicarbonyls on TiO 2 (110) DOI 10.1039/d5sc04889c Type Journal Article Author Eder M Journal Chemical Science -
2025
Title Corrugation-Dominated Mechanical Softening of Defect-Engineered Graphene. DOI 10.1103/physrevlett.134.166102 Type Journal Article Author Joudi W Journal Physical review letters Pages 166102 -
2025
Title Dynamics of Adatom and Vacancy Islands on Au(111) in Alkaline and Acidic Media. DOI 10.1021/acs.jpcc.5c03661 Type Journal Article Author Moser T Journal The journal of physical chemistry. C, Nanomaterials and interfaces Pages 14411-14417 -
2025
Title Local Geometry, Structure and Electronic Resonances Enhancing the SFG Signal from CO on Ir Surfaces. DOI 10.1021/acs.jpcc.5c02545 Type Journal Article Author Li X Journal The journal of physical chemistry. C, Nanomaterials and interfaces Pages 12551-12560 -
2025
Title Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation. DOI 10.1021/acs.jpclett.5c00065 Type Journal Article Author Piteša T Journal The journal of physical chemistry letters Pages 2800-2807 -
2025
Title Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation DOI 10.1007/s11244-025-02102-2 Type Journal Article Author Tangpakonsab P Journal Topics in Catalysis -
2025
Title Harnessing the structural evolution of metal-organic frameworks under electrocatalytic conditions. DOI 10.1038/s42004-025-01747-0 Type Journal Article Author Huang Z Journal Communications chemistry Pages 359 -
2025
Title Surface Chemistry of WC Powder Electrocatalysts Probed In Situ with NAP-XPS. DOI 10.1002/anie.202500965 Type Journal Article Author Griesser C Journal Angewandte Chemie (International ed. in English) -
2025
Title Quantifying Asymmetric Coordination to Correlate with Oxygen Reduction Activity in Fe-Based Single-Atom Catalysts. DOI 10.1002/anie.202423556 Type Journal Article Author Cao Y Journal Angewandte Chemie (International ed. in English) -
2025
Title Spin Frustration Determines the Stability and Reactivity of Metal-Organic Frameworks with Triangular Iron(III)-Oxo Clusters. DOI 10.1002/anie.202514014 Type Journal Article Author Lechner P Journal Angewandte Chemie (International ed. in English) -
2025
Title Online Coupling High-Temperature Electrolysis with Carbonylation Reactions: A Powerful Method for Continuous Carbon Dioxide Utilization. DOI 10.1002/anie.202420578 Type Journal Article Author Stagel K Journal Angewandte Chemie (International ed. in English) -
2025
Title Engineering of HO-Zn-N2 Active Sites in Zeolitic Imidazolate Frameworks for Enhanced (Photo)Electrocatalytic Hydrogen Evolution. DOI 10.1002/anie.202419913 Type Journal Article Author Huang Z Journal Angewandte Chemie (International ed. in English) -
2025
Title BN/BO Doping of peri-Acenoacenes: Modulating Excited States in Trapeziumene Congeners. DOI 10.1002/anie.202517114 Type Journal Article Author Poletto D Journal Angewandte Chemie (International ed. in English) -
2025
Title The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3. DOI 10.1063/5.0278026 Type Journal Article Author Bučková N Journal The Journal of chemical physics -
2025
Title A machine learning approach to predict tight-binding parameters for point defects via the projected density of states DOI 10.1038/s41524-025-01634-1 Type Journal Article Author Fried H Journal npj Computational Materials -
2025
Title Development of spectroelectrochemical microscopy for the real-time study of electrochemical surface processes DOI 10.1038/s41529-025-00728-x Type Journal Article Author Olgiati M Journal npj Materials Degradation -
2025
Title Quantifying the distinct role of plasmon enhancement mechanisms in prototypical antenna-reactor photocatalysts. DOI 10.1038/s41467-025-57569-0 Type Journal Article Author Liu S Journal Nature communications Pages 2245 -
2026
Title Closing the Carbon Loop: Continuous-Flow Synthesis of N-Aroyl Sulfoximines via Electrochemical CO2 Reduction. DOI 10.1002/cssc.70810 Type Journal Article Author Moroni G Journal ChemSusChem -
2026
Title Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy. DOI 10.1021/acs.jctc.6c00854 Type Journal Article Author Schönbauer S Journal Journal of chemical theory and computation Pages 6906-6916 -
2026
Title Revealing the Intricate Structure of Surface Phases of Methanol on In2O3(111). DOI 10.1021/acs.jpcc.5c07043 Type Journal Article Author Ziegler A Journal The journal of physical chemistry. C, Nanomaterials and interfaces Pages 2341-2351 -
2026
Title Dynamical properties of abinitio water from machine-learning potentials. DOI 10.1063/5.0348453 Type Journal Article Author Montero De Hijes P Journal The Journal of chemical physics -
2026
Title Accurate thermophysical properties of water using machine-learned potentials. DOI 10.1063/5.0325444 Type Journal Article Author Hilpert T Journal The Journal of chemical physics -
2026
Title Proton Activity as a Promoter for the CO2 Electroreduction to Formic Acid in Acidic Media. DOI 10.1002/cssc.70906 Type Journal Article Author Mairegger T Journal ChemSusChem -
2026
Title Molecular-Polymeric Hybrid Photocathodes for CO 2 Reduction: A Modular Approach to Sustainable Photoelectrocatalysis DOI 10.1002/celc.70219 Type Journal Article Author Hulaj B Journal ChemElectroChem -
2026
Title Scalar machine learning of tensorial quantities-Born effective charges from monopole models. DOI 10.1063/5.0327083 Type Journal Article Author Schmiedmayer B Journal The Journal of chemical physics -
2026
Title Unexpected Reactivity of Zirconium Carbide on Nickel/Yttria-Stabilized Zirconia Boosts CO2/H2O Co-electrolysis to Methane. DOI 10.1021/acs.chemmater.6c00480 Type Journal Article Author Thurner Cw Journal Chemistry of materials : a publication of the American Chemical Society Pages 7637-7648 -
2026
Title Steering Langevin Dynamics toward Transition States Using Collective-Variable-Free Resampling. DOI 10.1021/acs.jctc.6c00679 Type Journal Article Author Ketter M Journal Journal of chemical theory and computation Pages 5797-5806 -
2026
Title Hierarchical on-surface assembly of nanoribbons through concurrent hydrogen- and chalcogen-bonding interactions. DOI 10.1039/d5sc08883f Type Journal Article Author Caporale A Journal Chemical science Pages 13148-13154 -
2025
Title Current-induced brightening of vacancy-related emitters in hexagonal boron nitride DOI 10.1103/cd62-5hq8 Type Journal Article Author Steiner C Journal Physical Review Research -
2025
Title Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation DOI 10.1103/cd6s-cdkf Type Journal Article Author Vijay S Journal Physical Review B -
2025
Title Neue Materialien für Energieumwandlung und -speicherung: Aktuelle Forschung am Lehrstuhl für Physikalische Chemie DOI 10.1007/s00501-025-01573-w Type Journal Article Author Ruh T Journal BHM Berg- und Hüttenmännische Monatshefte -
2025
Title Identifying Electronic Doorway States in Secondary Electron Emission from Layered Materials DOI 10.1103/qls7-tr4v Type Journal Article Author Niggas A Journal Physical Review Letters -
2025
Title From Batch to Flow Plasmon Catalysis: Revealing Mass Transport Limits inAu@Pd Nanocatalysts for Suzuki Coupling DOI 10.26434/chemrxiv-2025-mmcv4 Type Preprint Author Erzina M -
2025
Title Steering Langevin dynamics towards transition states using collective-variable-free resampling DOI 10.26434/chemrxiv-2025-1psv7 Type Preprint Author Ketter M -
2025
Title Green Syngas from Photothermal Catalytic Cellulose Steam Reforming on Ni/SiO2 Nanocatalysts: Synergy of La3+ Promotion and Ni-O Photoactivation. DOI 10.1002/smll.202411977 Type Journal Article Author Wu J Journal Small (Weinheim an der Bergstrasse, Germany) -
2025
Title Revising Model Reactions in Plasmonic Chemistry: From Nitrothiophenol Coupling to Alkoxyamine Homolysis. DOI 10.1021/acscatal.5c01129 Type Journal Article Author Gorbunova A Journal ACS catalysis Pages 11163-11176 -
2025
Title Synergy of Oxygen and Water in Ceria-Catalyzed Direct Conversion of Methane to Methanol under Continuous Flow. DOI 10.1021/acscatal.5c05829 Type Journal Article Author Li W Journal ACS catalysis Pages 20496-20511 -
2025
Title Using Sorbitol as Electrolyte Additive to Control Interfacial Environments in Electrochemical CO2 Reduction on Silver. DOI 10.1021/acscatal.5c04382 Type Journal Article Author Sihag Ak Journal ACS catalysis Pages 16643-16652 -
2025
Title Influence of MXene and TiO2 on the Performance of Microalgae-Derived Ru-Based Catalysts for CO2 Hydrogenation to Methane. DOI 10.1021/acscatal.5c04285 Type Journal Article Author Sidorowicz A Journal ACS catalysis Pages 15261-15278 -
2025
Title Engineering Catalytic Efficiency by Thiolate-Protected Trimetallic (Cu, Pd, Au) Nanoclusters: Single-Atom Alloy Catalysts for Water-Gas Shift. DOI 10.1021/acscatal.5c04165 Type Journal Article Author Pollitt S Journal ACS catalysis Pages 15459-15474 -
2025
Title Femtosecond Laser Generation of LaCoO3 Perovskite Nanocatalysts for Preferential CO Oxidation. DOI 10.1021/acsanm.5c03993 Type Journal Article Author Lasemi N Journal ACS applied nano materials Pages 21948-21963 -
2025
Title Space Charges at SrTiO3|Mixed Ionic and Electronic Conducting Oxide Heterojunctions and Their Relation to Defect Chemistry. DOI 10.1021/acsami.4c21843 Type Journal Article Author Steinbach C Journal ACS applied materials & interfaces Pages 17543-17557 -
2025
Title Strategic Secondary Ligand Selection for Enhanced Pore-Type Construction and Water Purification Capacity in Zeolitic Imidazolate Frameworks. DOI 10.1021/acsami.4c21221 Type Journal Article Author Huang Z Journal ACS applied materials & interfaces Pages 21133-21142 -
2025
Title Basal-Plane Pores Activate Monolayer MoS 2 for the Hydrogen Evolution Reaction DOI 10.1021/acscatal.4c07970 Type Journal Article Author Fruehwald H Journal ACS Catalysis -
2025
Title Stacking Mode-Driven Enhancement of Optoelectronic and Electrocatalytic Properties in Bilayer 2H MoS2. DOI 10.1021/acsami.5c11713 Type Journal Article Author Aggarwal V Journal ACS applied materials & interfaces Pages 48658-48669 -
2025
Title Boosting Formic Acid Production in Mildly Acidic MediaThe Role of Native Surface Oxide on the CO2 Reduction Performance. DOI 10.1021/acsomega.5c10136 Type Journal Article Author Mairegger T Journal ACS omega Pages 56863-56869 -
2025
Title Elucidation of a Core-Shell Structure in Phenyl-Grafted Carbon Nitride/TiO2 Nanohybrids for Visible-Light-Mediated H2 Production with Simultaneous Rhodamine B Degradation. DOI 10.1021/acsanm.4c05592 Type Journal Article Author Hazra M Journal ACS applied nano materials Pages 1683-1699 -
2025
Title BN/BO Doping of peri -Acenoacenes: Modulating Excited States in Trapeziumene Congeners DOI 10.1002/ange.202517114 Type Journal Article Author Poletto D Journal Angewandte Chemie -
2025
Title Spinfrustration bestimmt Stabilität und Reaktivität von metallorganischen Gerüstverbindungen mit dreieckigen Eisen(III)-Oxo-Clustern DOI 10.1002/ange.202514014 Type Journal Article Author Lechner P Journal Angewandte Chemie -
2025
Title Surface Chemistry of WC Powder Electrocatalysts Probed In Situ with NAP-XPS DOI 10.1002/ange.202500965 Type Journal Article Author Griesser C Journal Angewandte Chemie -
2025
Title Quantifying Asymmetric Coordination to Correlate with Oxygen Reduction Activity in Fe-Based Single-Atom Catalysts DOI 10.1002/ange.202423556 Type Journal Article Author Cao Y Journal Angewandte Chemie -
2025
Title Marcus kinetics control singlet and triplet oxygen evolving from superoxide. DOI 10.1038/s41586-025-09587-7 Type Journal Article Author Mondal S Journal Nature Pages 601-605 -
2025
Title Combining Electrochemical Scanning Tunneling Microscopy with Force Microscopy. DOI 10.1021/acsnano.5c00591 Type Journal Article Author Auer A Journal ACS nano Pages 8401-8410 -
2025
Title Facet-Dependent Restructuring and Catalytic Activity of Cu Single Crystals during CO Electro-Oxidation. DOI 10.1021/acsnano.5c13881 Type Journal Article Author Leitner M Journal ACS nano Pages 42310-42318 -
2025
Title Two-Dimensional One-Atom-Thick Gold Grown on Defect-Engineered Graphene. DOI 10.1021/acsnano.5c01538 Type Journal Article Author Joudi W Journal ACS nano Pages 22032-22043 -
2024
Title Single atoms and metal nanoclusters anchored to graphene vacancies. DOI 10.1016/j.micron.2024.103667 Type Journal Article Author Trentino A Journal Micron (Oxford, England : 1993) Pages 103667 -
2024
Title Individual Marcus-type kinetics controls singlet and triplet oxygen evolution from superoxide DOI 10.26434/chemrxiv-2024-3vrzz Type Preprint Author Mondal S -
2024
Title MOCHAs: An Emerging Class of Materials for Photocatalytic H2 Production. DOI 10.1002/smll.202400348 Type Journal Article Author Nagaraju Myakala S Journal Small (Weinheim an der Bergstrasse, Germany) -
2024
Title Automated image acquisition and analysis of graphene and hexagonal boron nitride from pristine to highly defective and amorphous structures. DOI 10.1038/s41598-024-77740-9 Type Journal Article Author Propst D Journal Scientific reports Pages 26939 -
2024
Title Oxygen Vacancies and Ti 3+ In-Gap Defects Dictate Photocatalytic H 2 Generation in BaTiO 3 DOI 10.1021/acsaem.4c02142 Type Journal Article Author Chandrappa S Journal ACS Applied Energy Materials -
2024
Title Defect-Rich CuZn Nanoparticles for Model Catalysis Produced by Femtosecond Laser Ablation. DOI 10.1021/acsami.4c07766 Type Journal Article Author Lasemi N Journal ACS applied materials & interfaces Pages 38163-38176 -
2024
Title The Relevance of the Interfacial Water Reactivity for Electrochemical CO Reduction on Copper Single Crystals. DOI 10.1021/acscatal.3c02700 Type Journal Article Author Winkler D Journal ACS catalysis Pages 1098-1106 -
2024
Title Highly Active W2C-Based Composites for the HER in Alkaline Solution: the Role of Surface Oxide Species. DOI 10.1021/acsami.4c01612 Type Journal Article Author Díaz-Coello S Journal ACS applied materials & interfaces Pages 21877-21884 -
2024
Title Role of Interfacial Hydrogen in Ethylene Hydrogenation on Graphite-Supported Ag, Au, and Cu Catalysts. DOI 10.1021/acscatal.4c05246 Type Journal Article Author Wicht T Journal ACS catalysis Pages 16905-16919 -
2024
Title A thiomolybdate cluster for visible-light-driven hydrogen evolution: comparison of homogeneous and heterogeneous approaches. DOI 10.1039/d3se01658g Type Journal Article Author Batool S Journal Sustainable energy & fuels Pages 1225-1235 -
2024
Title Thiomolybdate Clusters: From Homogeneous Catalysis to Heterogenization and Active Sites. DOI 10.1002/adma.202305730 Type Journal Article Author Batool S Journal Advanced materials (Deerfield Beach, Fla.) -
2024
Title Spatially Resolved Uncertainties for Machine Learning Potentials. DOI 10.1021/acs.jcim.4c00904 Type Journal Article Author Heid E Journal Journal of chemical information and modeling Pages 6377-6387 -
2024
Title Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation DOI 10.26434/chemrxiv-2024-q61wb Type Preprint Author Tangpakonsab P -
2024
Title Rationalizing the "Anomalous" Electrochemical Stark Shift of CO at Pt(111) Through Vibrational Spectroscopy and Density-Functional Theory Calculations DOI 10.26434/chemrxiv-2024-kpfsl Type Preprint Author Diesen E -
2024
Title Spatially resolved uncertainties for machine learning potentials DOI 10.26434/chemrxiv-2024-k27ps-v2 Type Preprint Author Heid E -
2024
Title Spatially resolved uncertainties for machine learning potentials DOI 10.26434/chemrxiv-2024-k27ps Type Preprint Author Heid E -
2024
Title A Design Concept Towards Water-Stable Cu-Based MOFs for Efficient Nitrate Adsorption DOI 10.26434/chemrxiv-2024-z9pvs Type Preprint Author Naghdi S -
2024
Title Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation DOI 10.1016/j.surfrep.2024.100645 Type Journal Article Author Li X Journal Surface Science Reports -
2024
Title Strain fingerprinting of exciton valley character in 2D semiconductors. DOI 10.1038/s41467-024-51195-y Type Journal Article Author Kumar Am Journal Nature communications Pages 7546 -
2024
Title Dissociation Energies via Embedding Techniques. DOI 10.1021/acs.jpca.4c02851 Type Journal Article Author Feyersinger F Journal The journal of physical chemistry. A Pages 9275-9286 -
2024
Title Enhanced photochemical effects of plasmonic cluster catalysts through aggregated nanostructures DOI 10.1039/d4gc00560k Type Journal Article Author Hu X Journal Green Chemistry -
2024
Title Harnessing a Ti-based MOF for selective adsorption and visible-light-driven water remediation. DOI 10.1039/d4ta01967a Type Journal Article Author Myakala Sn Journal Journal of materials chemistry. A Pages 19924-19934 -
2024
Title Bulk-independent surface oxide composition controls the electrochemical performance of high-entropy alloys. DOI 10.1039/d4ta03619k Type Journal Article Author Kogler M Journal Journal of materials chemistry. A Pages 22565-22575 -
2024
Title How reduction temperature influences the structure of perovskite-oxide catalysts during the dry reforming of methane. DOI 10.1039/d4su00483c Type Journal Article Author Schrenk F Journal RSC sustainability Pages 3334-3344 -
2024
Title Bimetallic CuPd nanoparticles supported on ZnO or graphene for CO2 and CO conversion to methane and methanol. DOI 10.1039/d4su00339j Type Journal Article Author Maqbool Q Journal RSC sustainability Pages 3276-3288 -
2024
Title Ligand engineering enhances (photo) electrocatalytic activity and stability of zeolitic imidazolate frameworks via in-situ surface reconstruction. DOI 10.1038/s41467-024-53385-0 Type Journal Article Author Huang Z Journal Nature communications Pages 9393
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2006
Title Member of the Austrian Academy of Sciences Committee for the decarboniczation of the European Energy system Type Contribution to a national consultation/review
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2024
Title Member of the Austrian Academy of Sciences Committee for the decarboniczation of the European Energy system Type A formal working group, expert panel or dialogue -
2024
Title Panel Discussion at the Energy storage panel at Verbund & xista Venture Day Type A formal working group, expert panel or dialogue -
2026
Title TV interview Type A broadcast e.g. TV/radio/film/podcast (other than news/press) -
2026
Title talk at the meeting of the Association of Industrials of Lower Austria Type A talk or presentation -
2026
Title Instagram account of the physics faculty Type Engagement focused website, blog or social media channel -
2025
Title Exhibition "More than recycling" at Technsiches Museum Wien Type Participation in an open day or visit at my research institution -
2025
Title press release about the nature paper Type A press release, press conference or response to a media enquiry/interview -
2025
Title poster at conference Type A talk or presentation -
2026
Title Presentation at the Roadshow of the Young Academy of the Austrian Academy of Sciences Type A talk or presentation -
2026
Title visit of chemistry teachers Type Participation in an open day or visit at my research institution -
2026
Title Pop-up Science (Kultursommer) Type Participation in an open day or visit at my research institution -
2026
Title Student visit from Utrecht Uni Type Participation in an open day or visit at my research institution -
2025
Title Conference talk Type A talk or presentation -
2025
Title Renewable Energy Carriers 2.0" - Technology Transfer to Industry and AI in Materials Discovery Type Participation in an activity, workshop or similar -
2026
Title Wie werden Batterien nachhaltig? Type Participation in an open day or visit at my research institution -
2026
Title Organized school visits at the TU Wien via head of physics outreach Type Participation in an activity, workshop or similar -
2026
Title Lange Nacht der Forschung 2026 Type Participation in an open day or visit at my research institution -
2024
Title Tag der Offenen Tür - TU Wien Type Participation in an open day or visit at my research institution -
2025
Title MECS Topics and Activities presented at "Wing Forum 2025" (Verband der Wirtschaftsingenieure. Type A talk or presentation
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2026
Title 1st Place in our Green Inventor of the Year Call 2025 Type Research prize Level of Recognition National (any country) -
2026
Title Mechanistic Understanding of Surface Modifications for Optimizing Oxygen Exchange at SOC Electrodes Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title VASP Young Investigators Award Type Poster/abstract prize Level of Recognition National (any country) -
2026
Title Invited keynote / plenary Type Personally asked as a key note speaker to a conference Level of Recognition National (any country) -
2026
Title Plenary talk "Surface Chemistry at the Atomic Scale" Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title Decoupling Electronic and Ionic Defect Properties in mixed conducting oxides Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title From space charge potentials to battery voltages Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title Unifying perspectives on perovskite oxides: From PZT and STO to LSF and LSM Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title Decoupling electronic and ionic properties of mixed conducting oxides Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title Conference Summary Talk Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title Invited Keynote at 19th International Conference on Similarity Search and Applications, SISAP 2026 Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title Quantum Matter Distinguished Lecture Series, 2026 Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title CHESS26 Bari Poster Award Type Poster/abstract prize Level of Recognition Continental/International -
2026
Title Symposium on microscopic characterization of the solid/liquid interface - Speakers Type Personally asked as a key note speaker to a conference Level of Recognition National (any country) -
2026
Title Keynote talk "Fundamentals of STM and AFM" Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2026
Title ISTA Outstanding PhD Award Type Medal Level of Recognition National (any country) -
2026
Title Best poster award, Solid State Ionics Type Poster/abstract prize Level of Recognition Continental/International -
2026
Title Silver Medal of the Young Chemists' Award, PhD level Type Research prize Level of Recognition National (any country) -
2026
Title Best Poster Award, E-MRS Spring Meeting 2025 Type Poster/abstract prize Level of Recognition Continental/International -
2026
Title 7th FemChem Scientific Workshop 2026 - From Breakdown to Breakthrough Type Poster/abstract prize Level of Recognition National (any country) -
2025
Title FemChem Travelgrant Type Research prize Level of Recognition National (any country) -
2025
Title Best Talk Award Type Research prize Level of Recognition National (any country) -
2025
Title Keynote talk "Anatase, Annabella, and I: A personal review of TiO2 surface science" Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title Plenary talk "Atomically-resolved Surfaces: Where Theory and Experiments Meet" Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title Fundamental design principles for fast oxygen exchange: Surface and bulk properties of MIEC oxides Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title Atomic-scale effects of surface modifications on mixed ionic and electronic conducting oxides Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title TU Mobility grant Type Research prize Level of Recognition National (any country) -
2025
Title 8th International Conference on Ionic Liquid-Based Materials - ILMAT 2025 Type Poster/abstract prize Level of Recognition Continental/International -
2025
Title Keynote talk "Non-contact Atomic Force Microscopy: The Ideal Tool for Investigating Insulating Oxides" Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title Electronic and ionic contributions to space charges in mixed conducting oxides: connecting experiment and theory Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title Lithium ion battery cathode materials meet oxide ion conductors Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title Keynote talk "Atomically-resolved surface structure - the prerequisite for understanding surface chemistry" Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title TU KuWi grant Type Research prize Level of Recognition National (any country) -
2025
Title Invited keynote / plenary Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2025
Title 8th International Conference on Ionic Liquid-Based Materials - ILMAT 2025 Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2024
Title The chemical capacitance as the link between defect chemistry and electrode potentials in lithium ion and oxygen ion batteries Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2024
Title Best Teaching Awards 2024 Type Research prize Level of Recognition National (any country) -
2024
Title Theodor Körner Preis 2024 Type Research prize Level of Recognition National (any country) -
2024
Title GÖCH Reisestipendium Type Research prize Level of Recognition National (any country) -
2024
Title FemChem Travelgrant Type Research prize Level of Recognition National (any country) -
2024
Title "The chemical capacitance as the link between defect chemistry and electrode potentials in lithium ion and oxygen ion batteries Lithium ion battery cathode materials meet oxide ion conductors" Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International -
2024
Title ACS Nano Best Oral Presentation Award Type Research prize Level of Recognition National (any country) -
2024
Title Hans Thirring Prize 2023/24 Type Research prize Level of Recognition National (any country) -
2024
Title TU Mobility grant Type Research prize Level of Recognition National (any country) -
2023
Title Fellow of the European Academy of Sciences (EurASc) Type Awarded honorary membership, or a fellowship, of a learned society Level of Recognition Continental/International
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2023
Title TU-DX: Towards Applications of 2D Materials Type Research grant (including intramural programme) Start of Funding 2023 Funder Austrian Science Fund (FWF) -
2026
Title Recycling Industrial CO2 to Carbonates via Solar-Driven Photoreactors Based on 3D-Printed Catalyst Type Research grant (including intramural programme) Start of Funding 2026 Funder Austrian Research Promotion Agency -
2024
Title Substrate-decoupled 2D MOF for Single-Atom Catalysis Type Research grant (including intramural programme) Start of Funding 2024 Funder Austrian Science Fund (FWF) -
2023
Title Direct Carbon Capture and Electrolysis Type Research grant (including intramural programme) Start of Funding 2023 Funder Austrian Research Promotion Agency -
2025
Title Christian Doppler Laboratory for Oxygen Ion Batteries Type Research grant (including intramural programme) Start of Funding 2025 Funder Christian Doppler Research Association -
2025
Title Oxygen exchange on modified oxide surfaces Type Research grant (including intramural programme) DOI 10.55776/pat5485224 Start of Funding 2025 Funder Austrian Science Fund (FWF) -
2024
Title CoE Fellowship Type Fellowship Start of Funding 2024 Funder Institute of Science and Technology Austria -
2026
Title Tracking down the mechanism of the oxygen exchange reaction Type Research grant (including intramural programme) DOI 10.55776/esp4504825 Start of Funding 2026 Funder Austrian Science Fund (FWF) -
2024
Title Advances in Single-Atom-Polaron Catalysis Type Research grant (including intramural programme) Start of Funding 2024 Funder Austrian Science Fund (FWF) -
2026
Title TU Bridge Doctoral network Type Research grant (including intramural programme) Start of Funding 2026 Funder Vienna University of Technology -
2024
Title Photo-electro integrated next-generation energy technologies Type Research grant (including intramural programme) Start of Funding 2024 Funder European Commission -
2027
Title ERC proof of Concept Grant Type Research grant (including intramural programme) Start of Funding 2027 Funder European Resuscitation Council -
2024
Title Deep learning of chemical reactions Type Research grant (including intramural programme) Start of Funding 2024 Funder Austrian Science Fund (FWF) -
2026
Title 1st Place in our Green Inventor of the Year Call 2025 Type Travel/small personal Start of Funding 2026 Funder University of Vienna