Density functional theory

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)

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)