Johannes T Margraf

32PUBLICATIONS
147CO-AUTHORS
Metals and alloy materialsElectrical energy generation (incl. renewables, excl. photovoltaics)Metal organic frameworksMain group metal chemistryNonlinear optics and spectroscopy
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Publications (32)

|Aug 11, 2026
Benchmarking local geometry optimization algorithms for computational materials discovery.

|Jun 20, 2026
Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic Potentials.

|Jun 02, 2026
Tunable Half-Sandwich Iridium Coordination Cages for PAH Guest Encapsulation.

|Feb 17, 2026
Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm.

Felix Neumann, Johannes T Margraf, Emanuele Telari

|Jan 10, 2026
Spectral Tuning of Hyperbolic Shear Polaritons in Monoclinic Gallium Oxide via Isotopic Substitution.

Giulia Carini, Mohit Pradhan, Elena Gelžinytė

|Nov 13, 2025
A foundation model for atomistic materials chemistry.

Ilyes Batatia, Philipp Benner, Yuan Chiang

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Frequent Collaborators

22 joint publications

Karsten Reuter

6 joint publications

Gábor Csányi

3 joint publications

Konstantin S Jakob

2 joint publications

William J Baldwin