Casper Steinmann
Associate Professor
Aalborg, North Denmark Region
Summary
👤
Senior🎓
Top SchoolCasper Steinmann is an Associate Professor of Computational Chemistry at Aalborg University with 16 years of experience developing scalable quantum and hybrid quantum/classical methods to probe biomolecular machines, catalytic effects, and protein mutations. He combines rigorous algorithm and software development (notably contributions to community tools like Avogadro and Open Babel) with data-driven models to predict optical properties and binding energetics for large systems. His work uniquely emphasizes precision at scale—designing methods that bring high-accuracy quantum chemistry to biologically relevant systems such as beta-lactamase–antibiotic complexes. An experienced educator, he integrates hands-on simulation and data science training into the curriculum to build quantum literacy among students. Based in Aalborg, Denmark, he maintains an active research software presence through the steinmanngroup, bridging open-source tooling and academic innovation.
16 years of coding experience
2 years of employment as a software developer
Cand.scient., Theoretical Chemistry, Cand.scient., Theoretical Chemistry at Københavns Universitet - University of CopenhagenDoctor of Philosophy (PhD), Theoretical Chemistry, Doctor of Philosophy (PhD), Theoretical Chemistry at Københavns Universitet
Danish, English
Github Skills (14)
chemistry10
c-language10
cpp10
computational-chemistry10
cprogramming-language10
parsing10
file-parsing10
cplus10
cheminformatics10
toolbox10
file-format10
file-parser10
qt9
front-end-development8
Programming languages (4)
Github contributions (5)
openbabel/openbabel
Apr 2013 - Nov 2017
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Role in this project:
Back-end Developer
Back-end DeveloperContributions:9 commits, 3 PRs, 8 comments in 4 years 8 months
Contributions summary:Casper primarily contributed to the DALTON file format support within the Open Babel chemical toolbox. Their work involved implementing both reading and writing functionalities for DALTON input and output files, including coordinate parsing, atom basis set handling, and coordinate unit conversion. They added features to parse and read data from DALTON log files. The user also addressed various format-specific issues, improved error messages, and incorporated options to specify the basis set.
chemical-datacheminformaticsbabelchemistrytoolbox
cryos/avogadro
Sep 2009 - Oct 2009
Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Role in this project:Back-end Developer
Back-end DeveloperContributions:6 commits in 19 days
Contributions summary:Casper primarily focused on enhancing the `gamesshighlighter.cpp` file to include a comprehensive set of keywords for the GAMESS computational chemistry software. They fixed a bug in the GAMESS advanced setup menu related to memory settings and updated the input to use `MWORDS` instead of `MEMORY`. Further improvements addressed minor issues with ComboBoxes to ensure the proper updates in the GUI.
openchemistrychemistrysciencemolecularbioinformatics
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