Project 9.5

Chen, W., Cohen, M., Yu, K., Wang, H. L., Zheng, W., & Vlachos, D. G. (2021). Experimental data-driven reaction network identification and uncertainty quantification of CO2-assisted ethane dehydrogenation over Ga2O3/Al2O3. Chemical Engineering Science, 237, 116534. https://doi.org/10.1016/j.ces.2021.116534 (Original work published 2025)

Bhattacharjee, H., Anesiadis, N., & Vlachos, D. G. (2021). Regularized Machine Learning on Molecular Graph Model Explains Systematic Error in DFT Enthalpies. Scientific Reports 2021 11:1, 11, 1-10. https://doi.org/10.1038/s41598-021-93854-w (Original work published 2025)

Lansford, J. L., Kurdziel, S. J., & Vlachos, D. G. (2021). Scaling of Transition State Vibrational Frequencies and Application of d-Band Theory to the Brønsted-Evans-Polanyi Relationship on Surfaces. Journal of Physical Chemistry C, 125, 7119-7129. https://doi.org/10.1021/acs.jpcc.0c09686 (Original work published 2025)

Feng, J., Lansford, J. L., Katsoulakis, M. A., & Vlachos, D. G. (2020). Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences. Science Advances, 6, 3204-3218. https://doi.org/10.1126/sciadv.abc3204 (Original work published 2025)

Hensen, E. J. M., Vlachos, D. G., Wang, Y., & Su, Y. Q. (2020). Finite-temperature structures of supported subnanometer catalysts inferred via statistical learning and genetic algorithm-based optimization. ACS Nano, 14, 13995-14007. https://doi.org/10.1021/acsnano.0c06472 (Original work published 2025)

Lym, J., Wittreich, G. R., & Vlachos, D. G. (2020). A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation. Computer Physics Communications, 247, 106864. https://doi.org/10.1016/j.cpc.2019.106864 (Original work published 2025)

Gupta, U., & Vlachos, D. G. (2020). Reaction Network Viewer (ReNView): An open-source framework for reaction path visualization of chemical reaction systems. SoftwareX, 11, 100442. https://doi.org/10.1016/j.softx.2020.100442 (Original work published 2025)

Su, Y. Q., Zhang, L., Wang, Y., Liu, J. X., Muravev, V., Alexopoulos, K., … Hensen, E. J. M. (2020). Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics. Npj Computational Materials, 6, 144. https://doi.org/10.1038/s41524-020-00411-6 (Original work published 2025)

Bhattacharjee, H., & Vlachos, D. G. (2020). Thermochemical data fusion using graph representation learning. Journal of Chemical Information and Modeling, 60, 4673-4683. https://doi.org/10.1021/acs.jcim.0c00699 (Original work published 2025)