Michael Freitas Gustavo

Publications

A1 publications

Published

2023

[A1 Publication] Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion

Authors

Freitas Gustavo M.; Hellström M.; Verstraelen T.

Journal of Chemical Theory and Computation 2023. 19(9): 2557 - 2573.

https://doi.org/10.1021/acs.jctc.2c01320

2022

[A1 Publication] GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations

Authors

Freitas Gustavo M.; Verstraelen T.

Journal of Cheminformatics 2022.

http://dx.doi.org/10.1186/s13321-022-00581-z

Other publications

Dissertations [MSc and PhD]

PhD thesis

2023

[PhD Thesis] New tools for high-dimensional, expensive, black-box global optimization functions applied to ReaxFF parameterizations

Authors

Freitas Gustavo M.

Supervisor(s):

prof. dr. Toon Verstraelen

Doctor of Science: Physics, 29/06/2023.

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

michael.freitasgustavo@ugent.be

References