Thomas S Hofer

40PUBLICATIONS
60CO-AUTHORS
Computational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Inorganic materials (incl. nanomaterials)Mathematical aspects of general relativityOptical properties of materialsGreenhouse gas inventories and fluxes
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Publications (40)

|Oct 29, 2026
Assessing Structural, Thermal, and Mechanical Properties of Zirconium-Based Metal-Organic Frameworks via DFTB3/3OB MD Simulations: A Benchmark Beyond UiO Frameworks.

|Apr 02, 2026
Tackling Orientational Isomerism in Metal-Organic Frameworks Comprising Low-Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential.

Benedikt E Hörfarter, Stefan Seiwald, Clemens Hofstötter

|Mar 12, 2026
DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations.

Felix R S Purtscher, Armin Penz, Josef M Gallmetzer

|Dec 24, 2025
Structure-Function Correlation in Switchable DTE@MOF Hybrids: Tracking Local Dynamics and Fatigue Pathways.

Markus Rödl, Eva Neuner, Armin Penz

|Dec 06, 2025
Autocatalytic degradation of the extremely potent greenhouse gas SF6 in basic alcoholic solution.

A Sietmann, P Heinzel, J Gamper

|Sep 12, 2025
Coupling causality and interpretable machine learning to reveal the reaction coordinate of C-N coupling with a supramolecular Cu-calix[8]arene catalyst.

R A Talmazan, J Gamper, I Castillo

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Frequent Collaborators

12 joint publications

Felix R S Purtscher

10 joint publications

Jakob Gamper

8 joint publications

Josef M Gallmetzer

6 joint publications

Armin Penz