Yifan Wang

Wang, Y., Su, Y.-Q., Hensen, E. J. M., & Vlachos, D. G. (2022). Insights into Supported Subnanometer Catalysts Exposed to CO via Machine-Learning-Enabled Multiscale Modeling. Chemistry of Materials, 34, 1611-1619. https://doi.org/10.1021/acs.chemmater.1c03616 (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)

Wang, Y., Kalscheur, J., Su, Y.-Q., Hensen, E. J. M., & Vlachos, D. G. (2021). Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations. Nature Communications, 12. https://doi.org/10.1038/s41467-021-25752-8 (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)

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)

Liao, V., Cohen, M., Wang, Y., & Vlachos, D. G. (2023). Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts. Nature Communications, 14. https://doi.org/https://doi.org/10.1038/s41467-023-37664-w

Dong, Q., Yao, Y., Cheng, S., Alexopoulos, K., Gao, J., Srinivas, S., … Hu, L. (2022). Programmable heating and quenching for efficient thermochemical synthesis. Nature, 605, 470-476. https://doi.org/https://doi.org/10.1038/s41586-022-04568-6 (Original work published 2025)