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moleculartoolbox's Introduction

Hi there πŸ‘‹

πŸ‘©β€πŸ”¬ I am a permanent researcher and junior group leader at the Federal Institute for Materials Research and Testing (Bundesanstalt fΓΌr Materialforschung und -prΓΌfung) in Berlin, Germany, and I develop code to do materials science. Since September 2023, I am also a Professor for Materials Informatics at FSU Jena (https://www.uni-jena.de/).

βš›οΈ I am searching for new materials with desired properties for thermoelectric materials, solar cells and batteries. I aim at understanding materials properties with the help of bonding analysis (🦞) and coordination environments. For example, I have recently assessed the predictive power of the Pauling rules. We have also developed a code to automatically perform bonding analysis: LobsterPy 🦞🐍.

πŸ‘©β€πŸ’» I have contributed to pymatgen, custodian, atomate, and atomate2. I am currently part of the Materials Project Software Foundation. I have also developed some smaller packages to analyse phonons.

πŸ“ƒ You can find a list of my publications here.

πŸ’» My website contains more info. And, you can find me on Mastodon, Twitter and LinkedIn

πŸ”₯ My Stats:

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