Spezialforschungsbereich “Taming Complexity in Materials Modeling”


Project Acronym Projekt Kurzbezeichnung
SFB TACO
 
Project Title (de) Projekttitel (de)
Spezialforschungsbereich “Taming Complexity in Materials Modeling”
 
Project Title (en) Projekttitel (en)
Taming Complexity in Materials Modeling
 
Consortium Coordinator Koordinator des Konsortiums
 
Principal Investigator Projektleiter_in
 
Funder/Funding Agency Fördergeber
FWF - Österr. Wissenschaftsfonds
Grant number Förderkennnummer
F 8100
 

Publications

Results 1-20 of 43 (Search time: 0.008 seconds).

PreviewAuthor(s)TitleTypeIssue Date
1Wang-2026-ANGEWANDTE CHEMIE-INTERNATIONAL EDITION-vor.pdf.jpgWang, Chunlei ; Sombut, Panukorn ; Puntscher, Lena ; Barama, Nail ; Hao, Maosheng ; Kraushofer, Florian ; Pavelec, Jiří ; Meier, Matthias ; Libisch, Florian ; Schmid, Michael ; Diebold, Ulrike ; Franchini, Cesare ; Parkinson, Gareth S. Hydrogen Activation via Dihydride Formation on a Rh₁/Fe₃O₄(001) Single‐Atom CatalystArticle Artikel 27-Mar-2026
2Imre-2026-JOURNAL OF PHYSICS-CONDENSED MATTER-vor.pdf.jpgImre, Alexandra M ; Hammer, Lutz ; Diebold, Ulrike ; Riva, Michele ; Schmid, Michael An improved reliability factor for quantitative low-energy electron diffractionArticle Artikel 13-Mar-2026
3Adel-2026-Physical Chemistry Chemical Physics-vor.pdf.jpgAdel, Alexander ; Wanzenböck, Ralf ; Madsen, Georg K. H. Completing the hierarchy of rotational defects in monolayer MoS₂ through symmetry-aware evolutionary searchArticle Artikel 14-Jan-2026
4Li-2025-ACS Catalysis-vor.pdf.jpgLi, Wen ; Shi, Junjie ; Tangpakonsab, Parinya Lewis ; Zhang, Bin ; Haunold, Thomas ; Genest, Alexander ; Yigit, Nevzat ; Atzl, Leonard ; Kokkonen, Esko ; Qin, Yong ; Rupprechter, Günther Synergy of Oxygen and Water in Ceria-Catalyzed Direct Conversion of Methane to Methanol under Continuous FlowArticle Artikel 19-Dec-2025
5Tampieri-2025-ChemCatChem-vor.pdf.jpgTampieri, Alberto ; Romanelli, Federica ; Pittenauer, Michael ; Lederer, Thomas ; Föttinger, Karin Phase-Dependent Catalytic Oxidation of Secondary Alcohols Using Spinel Cobaltite Catalysts Under Liquid- and Gas-Phase Flow ConditionsArticle Artikel 24-Nov-2025
6Jiang-2025-Advanced Science-vor.pdf.jpgJiang, Yingying ; Tangpakonsab, Parinya (Lewis) ; Genest, Alexander ; Rupprechter, Günther ; Mirsaidov, Utkur Operando TEM Study of Partial Oxidation of Methane Over Pd NanoparticlesArticle Artikel 20-Nov-2025
7Wadhwa-2025-Physical Review B-vor.pdf.jpgWadhwa, Payal ; Schmid, Michael ; Kresse, Georg Machine learning study of surface reconstructions of the Cu₂O(111) surfaceArticle Artikel 15-Nov-2025
8Huetner-2025-Science Advances-vor.pdf.jpgHütner, Johanna I. ; Conti, Andrea ; Kugler, David ; Sabath Franziska ; Dreier, Kim Noelle ; Stammler, Hans-Georg ; Mittendorfer, Florian ; Kühnle Angelika ; Schmid, Michael ; Diebold, Ulrike ; Balajka, Jan Surface reconstructions govern ice nucleation on silver iodideArticle Artikel 31-Oct-2025
9Pollitt, Stephan ; Haunold, Thomas ; Hossain, Sakiat ; Behrendt, Gereon ; Stöger-Pollach, Michael ; Kawawaki, Tokuhisa ; Barrabés, Noelia ; Behrens, Malte ; Negishi, Yuichi ; Rupprechter, Günther Engineering Catalytic Efficiency by Thiolate-Protected Trimetallic (Cu, Pd, Au) Nanoclusters: Single-Atom Alloy Catalysts for Water–Gas ShiftArticle Artikel 5-Sep-2025
10Sidorowicz-2025-ACS Catalysis-vor.pdf.jpgSidorowicz, Agnieszka ; Wicht, Thomas ; Stöger-Pollach, Michael ; Licheri, Roberta ; Cao, Giacomo ; Concas, Alessandro ; Rupprechter, Günther Influence of MXene and TiO₂ on the Performance of Microalgae-Derived Ru-Based Catalysts for CO₂ Hydrogenation to MethaneArticle Artikel 5-Sep-2025
11Parkinson, Gareth "Single-Atom" Catalysis: Atomic-Scale InsightsPresentation Vortrag19-Aug-2025
12Unglert-2025-Journal of Chemical Theory and Computation-vor.pdf.jpgUnglert, N. ; Pártay, L. B. ; Madsen, G. K. H. Replica Exchange Nested SamplingArticle Artikel 12-Aug-2025
13Uttenthaler-2025-Astronomy  Astrophysics-vor.pdf.jpgUttenthaler, S. ; Merchan-Benitez, P. A population analysis of Galactic Miras with light-curve asymmetriesArticle Artikel Aug-2025
14Sringam-2025-RSC Advances-vor.pdf.jpgSringam, Sarannuch ; Thansiriphat, Punyanut ; Witoon, Thongthai ; Donphai, Waleeporn ; Chareonpanich, Metta ; Wattanakit, Chularat ; Sohn, Hiesang ; Yigit, Nevzat ; Rupprechter, Günther ; Seubsai, Anusorn Direct conversion of methane to value-added hydrocarbons using alkali metal-promoted cobalt catalystsArticle Artikel 30-Jun-2025
15Phichairatanaphong-2025-Industrial  Engineering Chemistry Research-vor.pdf.jpgPhichairatanaphong, Orrakanya ; Yigit, Nevzat ; Wicht, Thomas ; Kuboon, Sanchai ; Witoon, Thongthai ; Rupprechter, Günther ; Chareonpanich, Metta ; Donphai, Waleeporn Calcium-Functionalized MgCeAl-Supported Nickel Catalysts for Enhancing Syngas Production via Dry ReformingArticle Artikel 18-Jun-2025
16Schoerghuber-2025-Physical Chemistry Chemical Physics-vor.pdf.jpgSchörghuber, Johannes ; Bučková, Nina ; Heid, Esther Carina ; Madsen, Georg K. H. From flat to stepped: active learning frameworks for investigating local structure at copper-water interfacesArticle Artikel 7-May-2025
17Parkinson-2025-Surface Science-vor.pdf.jpgParkinson, Gareth “Single-atom” catalysis: An opportunity for surface scienceArticle Artikel Apr-2025
18Maqbool-2025-Green Chemistry-vor.pdf.jpgMaqbool, Qaisar ; Aharanwa, Hamilton Uchenna ; Stöger-Pollach, Michael ; Rupprechter, Günther Upcycling hazardous waste into high-performance Ni/η-Al₂O₃ catalysts for CO₂ methanationArticle Artikel 14-Mar-2025
19Yigit-2025-Journal of Catalysis-vor.pdf.jpgYigit, Nevzat ; Föttinger, Karin ; Bernardi, Johannes ; Rupprechter, Günther Preferential CO oxidation (PROX) on LaCoO₃–based catalysts: Effect of cobalt oxidation state on selectivityArticle Artikel Mar-2025
20Kraushofer-2025-Physical Review Research PRResearch-vor.pdf.jpgKraushofer, Florian ; Imre, Alexander Michael ; Franceschi, Giada ; Kißlinger, Tilman ; Rheinfrank, Erik Hermann ; Schmid, Michael ; Diebold, Ulrike ; Hammer, Lutz ; Riva, Michele ViPErLEED package I: Calculation of I(V) curves and structural optimizationArticle Artikel 3-Jan-2025