Cohen, M. ., & Vlachos, D. . G. (2022). Modified Energy Span Analysis of Catalytic Parallel Pathways and Selectivity. Industrial & Engineering Chemistry Research, 62, 2191-2201. https://doi.org/10.1021/acs.iecr.2c01991 (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)
Kurdziel, S. . J., Lansford, J. . L., & Vlachos, D. . G. (2021). Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations. The Journal of Physical Chemistry, 125, 19780-19790. https://doi.org/https://doi.org/10.1021/acs.jpcc.1c05425 (Original work published 2025)
Xie, T. ., Wittreich, G. . R., & Vlachos, D. . G. (2022). Multiscale modeling of hydrogenolysis of ethane and propane on Ru(0001): Implications for plastics recycling. Applied Catalysis B: Environmental, 316, 121597. https://doi.org/10.1016/j.apcatb.2022.121597 (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)
Lansford, J. . L., & Vlachos, D. . G. (2020). Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning. ACS Nano, 14, 17295–17307. https://doi.org/https://doi.org/10.1021/acsnano.0c07408 (Original work published 2025)
Wittreich, G. . R., & Vlachos, D. . G. (2022). Python Group Additivity (pGrAdd) software for estimating species thermochemical properties. Computer Physics Communications, 273, 108277. https://doi.org/10.1016/j.cpc.2021.108277 (Original work published 2025)
Bhattacharjee, H. ., Burns, J. ., & Vlachos, D. . G. (2023). AIMSim: An accessible cheminformatics platform for similarity operations on chemicals datasets. Computer Physics Communications, 283, 108579. https://doi.org/https://doi.org/10.1016/j.cpc.2022.108579 (Original work published 2025)
Lambor, S. . M., Kasiraju, S. ., & Vlachos, D. . G. (2023). CKineticsDB - An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis. Journal of Chemical Information and Modeling, 63, 4342-4354. https://doi.org/https://doi.org/10.1021/acs.jcim.3c00123 (Original work published 2025)
Li, Q. ., Wittreich, G. ., Wang, Y. ., Bhattacharjee, H. ., Gupta, U. ., & Vlachos, D. . G. (2021). Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning. ACS Sustainable Chemistry & Engineering, 9, 3043-3049. https://doi.org/10.1021/acssuschemeng.0c08856 (Original work published 2025)
