Dionisios Vlachos

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)

Goyal, H., Sadula, S., & Vlachos, D. G. (2020). Microwave heating of slurries. Chemical Engineering Journal, 417, 127892. https://doi.org/10.1016/j.cej.2020.127892 (Original work published 2025)

Chen, T.-Y., Desir, P., Bracconi, M., Saha, B., Maestri, M., & Vlachos, D. G. (2021). Liquid–Liquid Microfluidic Flows for Ultrafast 5-Hydroxymethyl Furfural Extraction. Industrial & Engineering Chemistry Research, 60, 3723-3735. https://doi.org/10.1021/acs.iecr.0c05759 (Original work published 2025)

Liu, Y., Zong, X., Patra, A., Caratzoulas, S., & Vlachos, D. G. (2023). Propane Dehydrogenation on PtxSny (x, y ≤ 4) Clusters on Al2O3(110). ACS Catalysis, 13, 2802-2812. https://doi.org/https://doi.org/10.1021/acscatal.2c05671 (Original work published 2025)

Chen, T.-Y., Hsiao, Y. W., Baker-Fales, M., Cameli, F., Dimitrakellis, P., & Vlachos, D. G. (2022). Microflow chemistry and its electrification for sustainable chemical manufacturing. Chemical Science, 13, 10644–10685. https://doi.org/https://doi.org/10.1039/D2SC01684B (Original work published 2025)

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)

Goyal, H., & Vlachos, D. G. (2020). Multiscale modeling of microwave-heated multiphase systems. Chemical Engineering Journal, 397, 125262. https://doi.org/10.1016/j.cej.2020.125262 (Original work published 2025)

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

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

Chen, T.-H., Vlachos, D. G., & Caratzoulas, S. (2023). Ab Initio Molecular Dynamics Study of Pd Nucleation on a γ-Al2O3 Surface. The Journal of Physical Chemistry C, 127, 13911-13917. https://doi.org/https://doi.org/10.1021/acs.jpcc.3c02682 (Original work published 2025)

Batchu, S. P., Hernandez, B., Malhotra, A., Fang, H., Ierapetritou, M., & Vlachos, D. G. (2022). Accelerating manufacturing for biomass conversion via integrated process and bench digitalization: a perspective. Reaction Chemistry & Engineering, 7, 813-832. https://doi.org/10.1039/D1RE00560J

Wang, Z., Bhattacharyya, S., & Vlachos, D. G. (2021). Extraction of Furfural and Furfural/5-Hydroxymethylfurfural from Mixed Lignocellulosic Biomass-Derived Feedstocks. ACS Sustainable Chemistry & Engineering, 9, 7489-7498. https://doi.org/10.1021/acssuschemeng.1c00982 (Original work published 2025)

Chen, T.-Y., Baker-Fales, M., & Vlachos, D. G. (2020). Operation and Optimization of Microwave-Heated Continuous-Flow Microfluidics. Industrial & Engineering Chemistry Research, 59, 10418-10427. https://doi.org/10.1021/acs.iecr.0c01650 (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)

Kurdziel, S. J., & Vlachos, D. G. (2023). Transition-state correlations for predicting thermochemistry of adsorbates and surface reactions. Physical Chemistry Chemical Physics, 25, 8412-8423. https://doi.org/https://doi.org/10.1039/D2CP04425K (Original work published 2025)

Baker-Fales, M., Chen, T.-Y., Bhalode, P., Wang, Z., & Vlachos, D. G. (2023). Temperature gradient-enhanced liquid-liquid extraction under selective microwave heating. Chemical Engineering Journal, 476, 146552. https://doi.org/10.1016/j.cej.2023.146552 (Original work published 2025)

Wittreich, G. R., Liu, S., Dauenhauer, P. J., & Vlachos, D. G. (2022). Catalytic resonance of ammonia synthesis by simulated dynamic ruthenium crystal strain. Science Advances, 8, eabl6576. https://doi.org/10.1126/sciadv.abl6576 (Original work published 2025)

Bhattacharyya, S., Desir, P., Prodinger, S., Lobo, R. F., & Vlachos, D. G. (2021). Improved slit-shaped microseparator and its integration with a microreactor for modular biomanufacturing. Green Chemistry, 23, 3700-3714. https://doi.org/10.1039/D1GC00642H (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)

Yu, K., Srinivas, S., Wang, C., Chen, W., Ma, L., Ehrlich, S. N., … Vlachos, D. G. (2022). High-Temperature Pretreatment Effect on Co/SiO2 Active Sites and Ethane Dehydrogenation. ACS Catalysis, 12, 11749-11760. https://doi.org/https://doi.org/10.1021/acscatal.2c03180 (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)

Wang, Y., Lee, S., Zhou, J., Fu, J., Foucher, A., Stach, E., … Vlachos, D. G. (2022). Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation. Catalysis Science & Technology, 12, 2920-2928. https://doi.org/10.1039/D2CY00193D (Original work published 2025)

Chen, W., Malhotra, A., Yu, K., Zheng, W., Plaza-Gonzalez, P. J., Catala-Civera, J. M., … Vlachos, D. G. (2021). Intensified microwave-assisted heterogeneous catalytic reactors for sustainable chemical manufacturing. Chemical Engineering Journal, 420, 130476. https://doi.org/10.1016/J.CEJ.2021.130476 (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)

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)

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)

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)

Gupta, U., & Vlachos, D. G. (2021). Learning Chemistry of Complex Reaction Systems via a Python First-Principles Reaction Rule Stencil (pReSt) Generator. Journal of Chemical Information and Modeling, 61. https://doi.org/10.1021/acs.jcim.1c00297

Goyal, H., Mehdad, A., Lobo, R. F., Stefanidis, G. D., & Vlachos, D. G. (2020). Scaleup of a Single-Mode Microwave Reactor. Industrial and Engineering Chemistry Research, 59, 2516-2523. https://doi.org/10.1021/acs.iecr.9b04491 (Original work published 2025)

Worrad, A., & Vlachos, D. G. (2023). Ab Initio Molecular Dynamics Spectra for Characterization of Hydrated Al2O3-Supported MoOx. Journal of Physical Chemistry C, 127, 21635-21643. https://doi.org/10.1021/acs.jpcc.3c05499 (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)

Desir, P., & Vlachos, D. G. (2022). Intensified reactive extraction for the acid-catalyzed conversion of fructose to 5-hydroxymethyl furfural. Chemical Engineering Journal, 428, 132556. https://doi.org/10.1016/j.cej.2021.132556

Adjiman, C. S., Sahinidis, N. V., Vlachos, D. G., Bakshi, B., Maravelias, C. T., & Georgakis, C. (2021). Process Systems Engineering Perspective on the Design of Materials and Molecules. Industrial & Engineering Chemistry Research, 60, 5194-5206. https://doi.org/10.1021/acs.iecr.0c05399 (Original work published 2025)

Wang, Z., Bhattacharyya, S., & Vlachos, D. G. (2020). Solvent selection for biphasic extraction of 5-hydroxymethylfurfural: Via multiscale modeling and experiments. Green Chemistry, 22, 8699-8712. https://doi.org/10.1039/d0gc03251d (Original work published 2025)

Vlachos, D. G., Baker-Fales, M., Chen, T.-Y., Bhalode, P., & Wang, Z. (2023). Microwave Enhancement of Extractions and Reactions in Liquid-Liquid Biphasic Systems. SSRN. https://doi.org/https://dx.doi.org/10.2139/ssrn.4510426 (Original work published 2025)

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.

Chen, T.-Y., Baker-Fales, M., Goyal, H., & Vlachos, D. G. (2022). Microwave Heating-Induced Temperature Gradients in Liquid–Liquid Biphasic Systems. Industrial & Engineering Chemistry Research, 61, 3011-3022. https://doi.org/10.1021/acs.iecr.1c04859 (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)

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)

Vargheese, V., Dimitrakellis, P., Sourav, S., Zheng, W., Liao, V., & Vlachos, D. G. Plasma-Assisted PVP Removal from Palladium Nanocubes Reveals Electronic Structure Modification.

Khan, S., Caratzoulas, S., & Vlachos, D. G. Modeling the distribution of γ-Al2O3 supported Pt sub-nanometer clusters using actively learned machine learning potentials.

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)

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)

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)

Selvam, E., Luo, Y., Ierapetritou, M., Lobo, R., & Vlachos, D. G. (2023). Microwave-assisted depolymerization of PET over heterogeneous catalysts. Catalysis Today, 418, 114124. https://doi.org/https://doi.org/10.1016/j.cattod.2023.114124 (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.

Cameli, F., Dimitrakellis, P., Chen, T.-Y., & Vlachos, D. G. (2022). Modular Plasma Microreactor for Intensified Hydrogen Peroxide Production. ACS Sustainable Chemistry & Engineering, 10, 1829-1838. https://doi.org/10.1021/acssuschemeng.1c06973 (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)

Desir, P., Chen, T.-Y., Bracconi, M., Saha, B., Maestri, M., & Vlachos, D. G. (2019). Experiments and computations of microfluidic liquid–liquid flow patterns. Reaction Chemistry & Engineering, 5, 39-50. https://doi.org/10.1039/c9re00332k (Original work published 2025)

Selvam, E., Kots, P. A., Hernandez, B., Malhotra, A., Chen, W., Catala-Civera, J. M., … Vlachos, D. G. (2023). Plastic waste upgrade to olefins via mild slurry microwave pyrolysis over solid acids. Chemical Engineering Journal, 454, 140332. https://doi.org/https://doi.org/10.1016/j.cej.2022.140332. (Original work published 2025)