Curriculum vitae
Manuel Cardosa-Gutierrez
Computational scientist · PhD
Profile
Computational scientist with a PhD in theoretical and computational chemistry. I build HPC software and reproducible pipelines that turn quantum-mechanical simulation into results others can check and reuse. My work spans quantum dynamics, scientific code modernisation, large datasets and containerised workflows on Linux clusters. I am looking for roles where scientific software, high performance computing and careful data work matter.
Experience
Research Assistant
University of Liège, Belgium
- Developed HPC software for molecular simulation and quantum dynamics, from numerical kernels to analysis tooling.
- Ported qmd-cpp from Fortran/MKL to C++17 with an AI coding agent and validated it against the original reference output.
- Built reproducible pipelines and statistical models for large experimental and computational datasets, including smoothing, fitting and Fourier analysis.
- Managed Linux HPC clusters and deployed containerised workflows with Docker and Singularity.
- Worked with experimental colleagues to turn scientific questions into documented, repeatable workflows.
Publications 07
Electronic coherences built by ultrashort pulse drive the vibronic forces at nonadiabatic seams
Pandey, G., Cardosa-Gutierrez, M., et al. · Ultrafast Science 6, 0167
doi.org/10.34133/ultrafastscience.0167Entanglement of molecular orientation and vibronic degrees of freedom by ultrafast photoexcitation in an ensemble of initially randomly oriented molecules
Cardosa-Gutierrez, M., Pandey, G., Levine, R. D., Remacle, F. · J. Phys. Chem. Lett. 16, 7642–7648
doi.org/10.1021/acs.jpclett.5c01729Visualizing the strong field–induced molecular breakup of C60 via x-ray diffraction
Schnorr, K., et al. · Science Advances 11, eadz1900
doi.org/10.1126/sciadv.adz1900Isotope effect on the few-femtosecond relaxation dynamics of the ethylene cation
Lucchini, M., Cardosa-Gutierrez, M., Murari, M., Frassetto, F., Poletto, L., Nisoli, M., Remacle, F. · J. Phys. Chem. A 129, 3063–3070
doi.org/10.1021/acs.jpca.5c01020Electronic coherences excited by an ultra short pulse are robust with respect to averaging over randomly oriented molecules as shown by singular value decomposition
Cardosa-Gutierrez, M., Levine, R. D., Remacle, F. · J. Phys. Chem. A 128, 2937–2947
doi.org/10.1021/acs.jpca.3c07856Electronic coherences built by an attopulse control the forces on the nuclei
Cardosa-Gutierrez, M., Levine, R. D., Remacle, F. · J. Phys. B: At. Mol. Opt. Phys. 57, 133501
doi.org/10.1088/1361-6455/ad4fd3Bond breaking of furan–maleimide adducts via a diradical sequential mechanism under an external mechanical force
Cardosa-Gutierrez, M., De Bo, G., Duwez, A.-S., Remacle, F. · Chemical Science 14, 1263–1271
doi.org/10.1039/d2sc05051j