Verstraelen Toon
Prof. Dr. Ir. at Ghent University
Ghent, East Flanders, Belgium
Summary
👤
Senior🎓
Top SchoolVerstraelen Toon is a Prof. Dr. Ir. and theoretical researcher at Ghent University with 20 years of experience at the intersection of applied physics and computer science, specializing in molecular modeling and toolkit-oriented software development. He combines deep theoretical model development with hands-on implementation, cluster administration (Linux and AIX), and web/database design to deliver practical answers to research questions. As an active backend contributor to notable open-source projects like Psi4 and MDTraj, he has improved numerical robustness and file-format precision in widely used quantum chemistry and molecular dynamics tools. His work reveals a knack for low-level optimization and numerical stability that complements his academic research, and he often steps into ad hoc IT roles to keep complex computational infrastructure running smoothly.
20 years of coding experience
Burgerlijk natuurkundig ingenieur / Master of Engineering Physics, Burgerlijk natuurkundig ingenieur / Master of Engineering Physics at Universiteit Gent
Stackoverflow
467reputation
36kreached
7answers
1question
Github Skills (24)
quantum-chemistry10
c-language10
python10
molecular-simulation10
computational-chemistry10
mdm10
dynamics10
chemistry10
molecular-dynamics-simulation10
mdt10
cprogramming-language10
data-structure9
algorithm9
algorithms9
documentation9
Programming languages (14)
Github contributions (5)
psi4/psi4
Jan 2019 - May 2019
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Role in this project:
Backend Developer
Backend DeveloperContributions:5 commits, 3 PRs, 43 comments in 3 months
Contributions summary:Verstraelen's commits primarily focus on improving the functionality and documentation related to writing molecular orbital (Molden) files within the Psi4 quantum chemistry package. They fixed documentation errors, modified the `driver.py` file to correct usage examples, and altered the `writer.cc` file to control file appending and increase precision of the data written to the files. These modifications enhanced the accuracy and usability of the Molden file output for various quantum chemistry calculations.
physicschemistrypythonquantum-computingelectronic-structure
mdtraj/mdtraj
Aug 2016 - Nov 2016
An open library for the analysis of molecular dynamics trajectories
Role in this project:Back-end Developer
Back-end DeveloperContributions:5 commits, 2 PRs, 18 comments in 2 months
Contributions summary:Verstraelen primarily contributed to the `mdtraj` repository by addressing critical issues related to numerical computations within the molecular dynamics trajectory analysis library. Their commits focused on fixing errors in the fvec4 initialization and handling of corner cases, specifically within the geometry calculations and distance kernel functions. The user also made code changes related to optimizing the neighborlist calculations and ensuring the code's robustness, including updates to the C++ code. The commits demonstrate a strong understanding of low-level optimizations and numerical stability in scientific computing.
pythonmdtrajmolecular-dynamicspdbpdb-files
Find and Hire Top DevelopersWe’ve analyzed the programming source code of over 60 million software developers on GitHub and scored them by 50,000 skills. Sign-up on Prog,AI to search for software developers.