Computational scientist · PhD
Manuel Cardosa-Gutierrez
I build software that turns quantum-mechanical simulation into reproducible, usable results — from attosecond dynamics to validated HPC code.
01 — Selected research
Three problems worth solving carefully.
Chem. Sci. · 2023
Breaking a bond with force, not heat
A diradical sequential mechanism explains how furan–maleimide adducts rupture under mechanical load — resolved with quantum dynamics rather than a static picture.
J. Phys. Chem. A · 2024
Coherence survives molecular disorder
Randomly oriented molecules should wash out an electronic beat. Averaging over orientations showed the coherence is robust — and SVD made it measurable.
Codeberg · qmd-cpp
Porting a scientific codebase to C++17
A validated port of a quantum molecular dynamics code, built with an AI coding agent and checked against the original — same physics, modern tooling.
02 — Recent publications
Evidence, in print.
- 2026
Electronic coherences built by ultrashort pulse drive the vibronic forces at nonadiabatic seams
Pandey, G., Cardosa-Gutierrez, M., et al. · Ultrafast Science 6, 0167
- 2025
Entanglement of molecular orientation and vibronic degrees of freedom by ultrafast photoexcitation
Cardosa-Gutierrez, M., Pandey, G., Levine, R. D., Remacle, F. · J. Phys. Chem. Lett. 16, 7642–7648
- 2025
Visualizing the strong field–induced molecular breakup of C60 via x-ray diffraction
Schnorr, K., et al. · Science Advances 11, eadz1900
Reproducible by default
Containers, pinned dependencies and scripts that run from a clean checkout. If a result cannot be regenerated, it is not a result yet.
Validated against the original
When I ported qmd-cpp from Fortran/MKL to C++17, every step was checked against reference output. Speed is only useful if the physics is unchanged.
Documented for the next person
READMEs, input decks and notes written for the colleague who inherits the project — not for the author who already knows.
Toolkit
- Languages
- PythonC++FortranRSQLBash
- Simulation
- GaussianMolproMolcasQ-ChemAmberOpenMMSHARC
- HPC & infrastructure
- MPIOpenMPCUDALinuxDockerSingularityGit
- Data & AI
- PandasNumPySciPyMatplotlibLangGraphsmolagents
04 — Track record
Five years of turning methods into tools.
Experience & education
- 2020–2025
Research Assistant
University of Liège, Belgium
HPC software for molecular simulation and quantum dynamics; data pipelines and statistical models; containerised workflows on Linux clusters.
- 2020–2025
PhD, Theoretical & Computational Chemistry
University of Liège, Belgium
Stress-responsive polymers, quantum dynamics, attosecond chemistry and computational code development.
- 2014–2019
MSc, Radiochemistry — Summa Cum Laude
University of Havana, Cuba
Awards & honours
- Frédéric Swarts PrizeRoyal Belgian Academy of Science · 2025
- Best Poster AwardIntl. Theoretical Chemistry Symposium, IIT Madras · 2023
- Best Oral PresentationSRC Young Chemist's Day, University of Mons · 2023
References available on request.
05 — Voices
What people say.
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Read all comments06 — Contact
Let’s talk.
I’m looking for roles where scientific software, high-performance computing and careful data work matter. Also happy to talk about collaborations, code, or a paper.
- macardosa@outlook.com
- Location
- Houthalen-Helchteren, Belgium
I reply within three working days. For formal correspondence, email is best.