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Publications

Computational Modeling & Materials Simulations

Computational Modeling & Materials Simulations

  • A machine learning approach to predict tight-binding parameters for point defects via the projected density of states (2025)

  • Automated image acquisition and analysis of graphene and hexagonal boron nitride from pristine to highly defective and amorphous structures (2024)

  • Basal-Plane Pores Activate Monolayer MoS2 for the Hydrogen Evolution Reaction (2025)

  • Corrugation-Dominated Mechanical Softening of Defect-Engineered Graphene (2025)

  • Uncovering the Atomic Structure of Substitutional Platinum Dopants in MoS2 with Single-Sideband Ptychography (2025)

  • Two-Dimensional One-Atom-Thick Gold Grown on Defect-Engineered Graphene (2025)

  • Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation (2025)

  • Dissociation Energies via Embedding Techniques (2024)

  • Strain fingerprinting of exciton valley character in 2D semiconductors (2024)

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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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