Felix Mayr

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Publications (9)

• AUGUR, a flexible and efficient optimization algorithm for identification of optimal adsorption sites
  npj Computational Materials 2025 DOI: 10.1038/s41524-025-01630-5
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• Trace Adsorptive Removal of PFAS from Water by Optimizing the UiO‐66 MOF Interface
  Nebojša Ilić, Kui Tan, Felix Mayr +10 more
  Advanced Materials 2025 DOI: 10.1002/adma.202413120
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• Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo
  npj Computational Materials 2024 DOI: 10.1038/s41524-024-01277-8
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• Adsorption and sensing properties of SF6 decomposed gases on Mg-MOF-74
  Solid State Communications 2023 DOI: 10.1016/j.ssc.2023.115120
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• Machine learning and DFT investigation of CO, CO2 and CH4 adsorption on pristine and defective two-dimensional magnesene
  Siby Thomas, Felix Mayr, Ajith Kulangara Madam

  +1 more

  • Alessio Gagliardi
  Physical Chemistry Chemical Physics 2023 DOI: 10.1039/D3CP00613A
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• Machine Learning and Optoelectronic Materials Discovery: A Growing Synergy
  Felix Mayr, Milan Harth, Ioannis Kouroudis

  +2 more

  • Michael Rinderle
  • Alessio Gagliardi
  The Journal of Physical Chemistry Letters 2022 DOI: 10.1021/acs.jpclett.1c04223
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• Global Property Prediction: A Benchmark Study on Open-Source, Perovskite-like Datasets
  Felix Mayr, Alessio Gagliardi
  ACS Omega 2021 DOI: 10.1021/acsomega.1c00991
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• Oxygen Reduction Activities of Strained Platinum Core–Shell Electrocatalysts Predicted by Machine Learning
  Marlon Rück, Batyr Garlyyev, Felix Mayr

  +2 more

  • Aliaksandr S. Bandarenka
  • Alessio Gagliardi
  The Journal of Physical Chemistry Letters 2020 DOI: 10.1021/acs.jpclett.0c00214
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• Machine Learning Stability and Bandgaps of Lead‐Free Perovskites for Photovoltaics
  Advanced Theory and Simulations 2020 DOI: 10.1002/adts.201900178
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