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Publications

Computational Modeling & Materials Simulations

Computational Modeling & Materials Simulations

  • Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations (2025)

  • Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation (2025)

  • Strain Control of Valley Polarization Dynamics in a 2D Semiconductor via Exciton Hybridization (2025)

  • Outside Back Cover: Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters (Angew. Chem. Int. Ed. 41/2025) Journal: Angewandte Chemie International Edition (2025)

  • Spin-frustration determines the stability and reactivity of MOFs with triangular Fe(III) centers (2025)

  • Spinfrustration bestimmt Stabilität und Reaktivität von metallorganischen Gerüstverbindungen mit dreieckigen Eisen(III)‐Oxo‐Clustern (2025)

  • Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters (2025)

  • Current-induced brightening of vacancy-related emitters in hexagonal boron nitride (2025)

  • From flat to stepped: active learning frameworks for investigating local structure at copper–water interfaces (2025)

  • Spatially Resolved Uncertainties for Machine Learning Potentials (2024)

12Next

Catalyzing ideas. Energizing change.

Reach out to us at mecs.contact@tuwien.ac.at to explore collaboration opportunities.
MECS Cluster of Excellence

Technische Universität Wien
Institut für Materialchemie

Getreidemarkt 9
1060 Wien / Österreich

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