Publications & Patents



Yuan, Y., Brady, C., Annamalai, L., Lobo, R.F., Xu, B, “Ga speciation in Ga/H-ZSM-5 by in-situ transmission FTIR spectroscopy.” J. Catal., 393, 60-69 (2021). [DOI: 10.1016/j.jcat.2020.11.004].

Chen, T.Y., Cheng, Z., Desir, P., Saha, B., Vlachos, D.G., “Fast microflow kinetics and acid catalyst deactivation in glucose conversion to 5-hydroxymethylfurfural.” React. Chem. Eng., 6, 152-164 (2021). [DOI: 10.1039/D0RE00391C].

Brady, C., Debruyne, Q., Majumder, A., Goodfellow, B., Lobo, R.F., Calverley, T., Xu, B., “An integrated methane dehydroaromatization and chemical looping process.” Chem. Eng. J., 406, 127168 (2021). [DOI: 10.1016/j.cej.2020.127168].


Lansford, J.L., Vlachos, D.G., “Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning.” ACS Nano, 14, 17295–17307 (2020). [DOI: 10.1021/acsnano.0c07408].

Su, Y., Zhang, L., Wang, Y., Liu, J., Muravev, V., Alexopoulos, K., Filot, I.A.W., Vlachos, D.G., Hensen, E.J.M., “Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics.” npj Comput. Mater., 6, 144 (2020). [DOI: 10.1038/s41524-020-00411-6].

Wang, Y., Su, Y.Q., Hensen, E. J. M., Vlachos, D.G., “Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization.” ACS Nano, 14, 13995–14007 (2020). [DOI: 10.1021/acsnano.0c06472].

Chen, T.Y., Baker-Fales, M., Vlachos, D.G., “Operation and optimization of microwave-heated continuous-flow microfluidics.” Ind. Eng. Chem. Res., 59, 10418–10427 (2020). [DOI: 10.1021/acs.iecr.0c01650].

Desir, P., Chen, T.Y., Bracconi, M., Saha, B., Maestri, M., Vlachos, D.G., “Experiments and computations of microfluidic liquid–liquid flow patterns.” React. Chem. Eng., 5, 39-50 (2020). [DOI: 10.1039/C9RE00332K].

Bhattacharjee, H., Vlachos, D.G., “Thermochemical Data Fusion Using Graph Representation Learning.” J. Chem. Inf. Model., 60, 4673-4683 (2020). [DOI: 10.1021/acs.jcim.0c00699].

Prodinger, S., Verstreken, M.F.K., Lobo, R.F., “Selective and Efficient Production of Biomass-Derived Vinylfurans.” ACS Sustain. Chem. Eng., 8(32), 11930-11939 (2020). [DOI: 10.1021/acssuschemeng.0c00119].

Wang, Z. X., Bhattacharyya, S., Vlachos, D.G., “Solvent selection for biphasic extraction of 5-hydroxymethylfurfural via multiscale modeling and experiments. Green Chem., 22(24), 8699-8712 (2020). [DOI: 10.1039/d0gc03251d].

Goyal, H., Vlachos, D.G., “Multiscale modeling of microwave-heated multiphase systems.” Chem. Eng. J., 397, 10 (2020). [DOI: 10.1016/j.cej.2020.125262].

Feng, J. C., Lansford, J.L., Katsoulakis, M.A., Vlachos, D.G., “Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences.” Sci. Adv., 6(42), 10 (2020). [DOI: 10.1126/sciadv.abc3204].

Gupta, U., Vlachos, D.G., “Original publication Reaction Network Viewer (ReNView): An open -source framework for reaction path visualization of chemical reaction systems.” SoftwareX, 11, 9 (2020). [DOI: 10.1016/j.softx.2020.100442].


Lym, J., Wittreich, G., Vlachos, D.G., “A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation, Computer Physics Communications.” Comput. Phys. Commun., 247, 106864 (2019). [DOI: 10.1016/j.cpc.2019.106864].

Desir, P., Saha, B., Vlachos, D.G., “Ultrafast flow chemistry for the acid-catalyzed conversion of fructose.” Energy Environ. Sci., 12, 2463-2475 (2019). [DOI: 10.1039/c9ee01189g].

Goyal, H., Mehdad, A., Lobo, R.F., Stefanidis, G.D., Vlachos, D.G., “Scale-up of a Single-Mode Microwave Reactor.” Ind. Eng. Chem. Res., 59, 2516-2523 (2019). [DOI: 10.1021/acs.iecr.9b04491].


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