Christina Ertural
Developer and Full Stack Quantum Chemist
Scientific Software Development
Scientific Software Development
Hello, I'm Dr. Christina Ertural, a passionate scientist bridging theoretical chemistry with cutting-edge software development. I am a former PostDoc researcher in materials informatics in the Digital Materials Chemistry group at BAM and former core developer of LOBSTER.
So far, my work focused on developing innovative Python-based workflows powered by MongoDB to automate machine-learned interatomic potential generation, collaborating with the Deringer group from Oxford to discover new low thermal conductivity thermoelectric materials. Furthermore, I specialize in employing automation tools for scientific workflows, combining machine learning with chemical bonding analysis in materials informatics.
I also have several smaller projects using C++, Python and JS/TS for several different applications. Check out my GitHub profile to explore my work, or visit the Parse Patrol demo video on my YouTube channel to have a glimpse into MCP servers and AI agents.
Automated Python-based workflow for machine-learned interatomic potential generation. Using the Materials project frameworks like atomate2 and jobflow as well as the MongoDB database program.
Learn MoreA C++ application for chemical bonding analysis from plane waves. Build on boost and Eigen frameworks.
Learn MorePython-based tool for parsing large quantum chemistry software files with MCP servers and AI agents. You can find a demo video on my YouTube channel.
Learn MorePython-based Discord chatbot. Text-based AI chatbot for various tasks to entertain the users.
Learn MoreBundesanstalt für Materialforschung und -prüfung • 2022-2025
Software development of Python-based workflows for automation of machine-learned interatomic potential generation
RWTH Aachen University • 2017-2022
Leading research projects. Supervision of Bachelor's and Master's students. Lab supervision for undergrad students
RWTH Aachen University • 2017-2022
Specialization in Software Development and Chemical Bonding Analysis,
Dissertation Über die elektronische Struktur funktioneller Festkörpermaterialien und ihre Beschreibung mittels lokaler Bindungsindikatoren
(On the electronic structure of solid-state functional materials and their characterization using local bonding indicators)
Supervised by Prof. Dr. Richard Dronskowski
RWTH Aachen University • 2015-2017
Specialization in theoretical and catalytic chemistry
