Zong, X. ., & Vlachos, D. . (2022). Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine Learning. Journal of Chemical Information and Modeling, 62, 4361-4368. https://doi.org/10.1021/acs.jcim.2c00872
Khan, S. ., Caratzoulas, S. ., & Vlachos, D. . G. Computational kinetic discrimination of ethane dehydrogenation rates over dispersed Pt sites in M (M= Si, Sn, Ti, Zr, Zn, Hf) substituted chabazites.
Cohen, M. ., & Vlachos, D. . G. (2021). Chemical Kinetics Bayesian Inference Toolbox (CKBIT). Computer Physics Communications, 265, 107989. https://doi.org/10.1016/j.cpc.2021.107989
Zong, X. ., & Vlachos, D. . G. (2023). Reconciling experimental catalytic data stemming from structure sensitivity. Chemical Science, 14, 4337-4345. https://doi.org/https://doi.org/10.1039/D2SC06819B
Khan, S. ., Caratzoulas, S. ., & Vlachos, D. . G. Modeling the distribution of γ-Al2O3 supported Pt sub-nanometer clusters using actively learned machine learning potentials.
Toraman, H. . E., Alexopoulos, K. ., Oh, S. . C., Cheng, S. ., Liu, D. ., & Vlachos, D. . G. (2021). Ethylene production by direct conversion of methane over isolated single active centers. Chemical Engineering Journal, 420, 130493. https://doi.org/10.1016/j.cej.2021.130493 (Original work published 2025)
Zong, X. ., Lym, J. ., & Vlachos, D. . G. (2023). Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software. Computer Physics Communications, 290, 108754. https://doi.org/https://doi.org/10.1016/j.cpc.2023.108754 (Original work published 2025)
Kasiraju, S. ., Wang, Y. ., & Vlachos, D. . G. petBOA- A python based modular parameter estimation tool based on surrogate Bayesian optimization and parameter sensitivity analysis capabilities.
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)
Wu, Y. ., Sourav, S. ., Worrad, A. ., Zhou, J. ., Caratzoulas, S. ., Tsilomelekis, G. ., … Vlachos, D. . G. (2023). Dynamic Formation of Brønsted Acid Sites over Supported WOx/Pt on SiO2 Inverse Catalysts-Spectroscopy, Probe Chemistry, and Calculations. ACS Catalysis, 13, 7371-7382. https://doi.org/https://doi.org/10.1021/acscatal.3c00279 (Original work published 2025)
