J. M. V. A. Koelman

Sorkun, M. C., Ghassemi, E. N., Yatbaz, C., Koelman, J. M. V. A., & Er, S. (2024). RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes. Artificial Intelligence Chemistry, 2(1), 100064. https://doi.org/10.1016/j.aichem.2024.100064 (Original work published 2024)

Onwudinanti, C., Pols, M., Brocks, G., Koelman, J. M. V. A., van Duin, A. T., Morgan, T. W., & Tao, S. (2022). A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium - the role of grain boundaries. Journal of Physical Chemistry C, 126(13), 5950-5959. https://doi.org/10.1021/acs.jpcc.1c08776 (Original work published 2022)

Sorkun, M. C., Mullaj, D., Koelman, J. M. V. A., & Er, S. (2022). ChemPlot, a Python Library for Chemical Space Visualization. Chemistry-Methods, 2(7), e202200005. https://doi.org/10.1002/cmtd.202200039

Sorkun, M. C., Koelman, J. M. V. A., & Er, S. (2021). Pushing the limits of solubility prediction via quality-oriented data selection. IScience, 24(1), 101961. https://doi.org/10.1016/j.isci.2020.101961

Onwudinanti, C., Brocks, G., Koelman, J. M. V. A., Morgan, T. W., & Tao, S. X. (2021). Tin deposition on ruthenium and its influence on blistering in multi-layer mirrors. Physical Chemistry Chemical Physics, 23(25), 13878-13884. https://doi.org/10.1039/d1cp01082d (Original work published 2021)

Onwudinanti, C., Brocks, G., Koelman, J. M. V. A., Morgan, T. W., & Tao, S. X. (2020). Hydrogen diffusion out of ruthenium - an ab initio study of the role of adsorbates. Physical Chemistry Chemical Physics, 22(15), 7935-7941. https://doi.org/10.1039/d0cp00448k (Original work published 2020)

Sorkun, M. C., Astruc, S., Koelman, J. M. V. A., & Er, S. (2020). An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery. NPJ Computational Materials, 6(1), 106. https://doi.org/10.1038/s41524-020-00375-7 (Original work published 2020)

Agarwal, U., Alpak, F. O., & Koelman, J. M. V. A. (2018). Permeability from 3D Porous Media Images: a Fast Two-Step Approach. Transport in Porous Media, 124(3), 1017-1033. https://doi.org/10.1007/s11242-018-1108-0