Publications

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M. Baker-Fales, T. Y. Chen, and D. G. Vlachos, “Scale-Up of Microwave-Assisted, Continuous Flow, Liquid Phase Reactors: Application to 5-Hydroxymethylfurfural Production.” Chem. Eng. J., Submitted (2022).


S. P. Batchu, B. Hernandez, A. Malhotra, H. Fang, M. Ierapetritou, and D. G. Vlachos, “Accelerating manufacturing for biomass conversion via integrated process and bench digitalization: a perspective.” React. Chem. Eng. 7(4), 813-832 (2022). [DOI:10.1039/D1RE00560J]


H. Bhattacharjee, J. Burns, and D. G. Vlachos, “AIMSim: Accessible Cheminformatics Platform for Similarity Operations on Chemical Datasets.” J. Chem Inf. Model., In press (2022). [DOI:10.26434/chemrxiv-2022-nw6f5].


F. Cameli, P. Dimitrakellis, T.Y. Chen, and D.G. Vlachos, “Modular Plasma Microreactor for Intensified Hydrogen Peroxide Production.” ACS Sustain. Chem. Eng. 10(5), 1829-1838 (2022). [DOI:10.1021/acssuschemeng.1c06973].


T.Y. Chen, M. Baker-Fales, H. Goyal, and D.G. Vlachos, “Microwave Heating-Induced Temperature Gradients in Liquid-Liquid Biphasic Systems.” Ind. Eng. Chem. Res. 61(8), 3011-3022 (2022). [DOI:10.1021/acs.iecr.1c04859].


T.-Y. Chen, Y.W. Hsiao, M. Baker-Fales, F. Cameli, P. Dimitrakellis, and D.G. Vlachos, “Microflow chemistry and its electrification for sustainable chemical manufacturing.” Chemical Science 13(36), 10644-10685 (2022). [DOI:10.1039/D2SC01684B].


M. Cohen and D.G. Vlachos, “Modified Energy Span Analysis of Catalytic Parallel Pathways and Selectivity.” Ind. Eng. Chem. Res., (2022). [DOI:10.1021/acs.iecr.2c01991].


M. Cohen, T. Goculdas, and D.G. Vlachos, “Active Learning of Chemical Reaction Networks via Probabilistic Graphical Models and Boolean Reaction Circuits.” React. Chem. Eng., Submitted (2022).


P. Desir and D. G. Vlachos, “Intensified reactive extraction for the acid-catalyzed conversion of fructose to 5-hydroxymethyl furfural.” Chem. Eng. J. 428, 12 (2022). [DOI:10.1016/j.cej.2021.132556].


Q. Dong, Y.G. Yao, S.C. Cheng, K. Alexopoulos, J.L. Gao, S. Srinivas, Y.F. Wang, Y. Pei, C.L. Zheng, A.H. Brozena, H. Zhao, X.Z. Wang, H.E. Toraman, B. Yang, I.G. Kevrekidis, Y.G. Ju, D.G. Vlachos, D.X. Liu, and L.B. Hu, “Programmable heating and quenching for efficient thermochemical synthesis.” Nature 605(7910), 470-+ (2022). [DOI:10.1038/s41586-022-04568-6].


H. Goyal, T.Y. Chen, W.Q. Chen, and D.G. Vlachos, “A review of microwave-assisted process intensified multiphase reactors.” Chem. Eng. J. 430, 21 (2022). [DOI:10.1016/j.cej.2021.133183]


Y.W. Hsiao, X. Zong, J. Zhou, W. Zheng, and D.G. Vlachos, “Selective hydrodeoxygenation of 5-hydroxymethylfurfural (HMF) to 2,5-dimethylfuran (DMF) over carbon supported copper catalysts using isopropyl alcohol as a hydrogen donor.” Applied Catalysis B: Environmental 317, 121790 (2022). [DOI:https://doi.org/10.1016/j.apcatb.2022.121790]


V. Liao, M. Cohen, Y. Wang, and D.G. Vlachos, “Characterization of Supported Subnanometer Clusters via Computational Infrared Spectroscopy.” Submitted (2022).


Y. Wang, J. Kalscheur, E. Ebikade, Q. Li, and D.G. Vlachos, “LigninGraphs: lignin structure determination with multiscale graph modeling.” J. Cheminformatics 14(1), 11 (2022). [DOI:10.1186/s13321-022-00627-2].


Y. Wang, Y.-Q. Su, E.J.M. Hensen, and D.G. Vlachos, “Insights into Supported Subnanometer Catalysts Exposed to CO via Machine-Learning-Enabled Multiscale Modeling.” Chemistry of Materials 34(4), 1611-1619 (2022). [DOI:10.1021/acs.chemmater.1c03616].


Y.Z. Wang, S. Lee, J.H. Zhou, J.Y. Fu, A. Foucher, E. Stach, L. Ma, N. Marinkovic, S. Ehrlich, W.Q. Zheng, and D.G. Vlachos, “Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C-O bond activation.” Catal. Sci. Technol. 12(9), 2920-2928 (2022). [DOI:10.1039/d2cy00193d].


G.R. Wittreich and D.G. Vlachos, “Python Group Additivity (pGrAdd) software for estimating species thermochemical properties.” Comput. Phys. Commun. 273, 108277 (2022). [DOI:https://doi.org/10.1016/j.cpc.2021.108277].


G.R. Wittreich, S.Z. Liu, P.J. Dauenhauer, and D.G. Vlachos, “Catalytic resonance of ammonia synthesis by simulated dynamic ruthenium crystal strain.” Sci. Adv. 8(4), 9 (2022). [DOI:10.1126/sciadv.abl6576].


T. Xie, G.R. Wittreich, and D.G. Vlachos, “Multiscale modeling of hydrogenolysis of ethane and propane on Ru(0001): Implications for plastics recycling.” Applied Catalysis B: Environmental 316, 121597 (2022). [DOI:https://doi.org/10.1016/j.apcatb.2022.121597].


K. Yu, S. Srinivas, C. Wang, W. Chen, L. Ma, S. N. Ehrlich, N. Marinkovic, P. Kumar, E. A. Stach, S. Caratzoulas, W. Zheng, and D.G. Vlachos, “High-Temperature Pretreatment Effect on Co/SiO2 Active Sites and Ethane Dehydrogenation.” ACS Catal., 11749-11760 (2022). [DOI:10.1021/acscatal.2c03180].


X. Zong and D.G. Vlachos, “Learning structure-sensitive scaling relations for small species adsorption on platinum surfaces.” J. Chem Inf. Model., In press (2022).

S. Adjiman, N. V. Sahinidis, D. G. Vlachos, B. Bakshi, C. T. Maravelias, and C. Georgakis, “Process systems engineering perspective on the design of materials and molecules.” Ind. Eng. Chem. Res. 60(14), 5194-5206 (2021). [DOI: 10.1021/acs.iecr.0c05399].


A. Ashraf, S. Tacchino, N. R. Peela, G. Ercolino, K. K. Gill, D. G. Vlachos, and S. Specchia, “Experimental insights into the coupling of methane combustion and steam reforming in a catalytic plate reactor in transient mode.” Ind. Eng. Chem. Res. 60(1), 196-209 (2021). [DOI: 10.1021/acs.iecr.0c04837].


P. Batchu, H. L. Wang, W. Q. Chen, W. Q. Zheng, S. Caratzoulas, R. F. Lobo, and D. G. Vlachos, “Ethane dehydrogenation on single and dual centers of Ga-modified gamma-Al2O3.” ACS Catal. 11(3), 1380-1391 (2021). [DOI: 10.1021/acscatal.0c03536].


H. Bhattacharjee, N. Anesiadis, and D. G. Vlachos, “Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies.” Sci Rep 11(1), 10 (2021). [DOI: 10.1038/s41598-021-93854-w].


S. Bhattacharyya, P. Desir, S. Prodinger, R. F. Lobo, and D. G. Vlachos, “Improved slit-shaped microseparator and its integration with a microreactor for modular biomanufacturing.” Green Chem. 23(10), 3700-3714 (2021). [DOI: 10.1039/d1gc00642h].


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


Y. Chen, Z. W. Cheng, P. Desir, B. Saha, and D. G. Vlachos, “Fast microflow kinetics and acid catalyst deactivation in glucose conversion to 5-hydroxymethylfurfural.” React. Chem. Eng. 6(1), 152-164 (2021). [DOI: 10.1039/d0re00391c].


Y. Chen, P. Desir, M. Bracconi, B. Saha, M. Maestri, and D. G. Vlachos, “Liquid-Liquid Microfluidic Flows for Ultrafast 5-Hydroxymethyl Furfural Extraction.” Ind. Eng. Chem. Res. 60(9), 3723-3735 (2021). [DOI: 10.1021/acs.iecr.0c05759].


Q. Chen, M. Cohen, K. W. Yu, H. L. Wang, W. Q. Zheng, and D. G. Vlachos, “Experimental data-driven reaction network identification and uncertainty quantification of CO2-assisted ethane dehydrogenation over Ga2O3/Al2O3.” Chem. Eng. Sci. 237, 11 (2021). [DOI: 10.1016/j.ces.2021.116534].


Q. Chen, A. Malhotra, K. W. Yu, W. Q. Zheng, P. J. Plaza-Gonzalez, J. M. Catala-Civera, J. Santamaria, and D. G. Vlachos, “Intensified microwave-assisted heterogeneous catalytic reactors for sustainable chemical manufacturing.” Chem. Eng. J. 420, 10 (2021). [DOI: 10.1016/j.cej.2021.130476].


M. Cohen, and D. G. Vlachos, “Chemical Kinetics Bayesian Inference Toolbox (CKBIT).” Comput. Phys. Commun. 265, 12 (2021). [DOI: 10.1016/j.cpc.2021.107989].


H. Goyal, S. Sadula, and D. G. Vlachos, “Microwave heating of slurries.” Chem. Eng. J. 417, 11 (2021). [DOI: 10.1016/j.cej.2020.127892].


U. Gupta, and D. G. Vlachos, “Learning Chemistry of Complex Reaction Systems via a Python First-Principles Reaction Rule Stencil (pReSt) Generator. J. Chem Inf. Model. 61(7), 3431-3441 (2021). [DOI: 10.1021/acs.jcim.1c00297].


W. Hsiao, A. Anastasopoulou, M. Ierapetritou, and D. G. Vlachos, “Cost and energy efficient cyclic separation of 5-hydroxymethyl furfural from an aqueous solution.” Green Chem. 23(11), 4008-4023 (2021). [DOI: 10.1039/D1GC00841B].


J. Kurdziel, J. L. Lansford, and D. G. Vlachos, “Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations.” J. Phys. Chem. C 125(36), 19780-19790 (2021). [DOI: 10.1021/acs.jpcc.1c05425].


L. Lansford, S. J. Kurdziel, and D. G. Vlachos, “Scaling of Transition State Vibrational Frequencies and Application of d-Band Theory to the Bronsted-Evans-Polanyi Relationship on Surfaces.” J. Phys. Chem. C 125(13), 7119-7129 (2021). [DOI: 10.1021/acs.jpcc.0c09686].


Q. Li, G. Wittreich, Y. F. Wang, H. Bhattacharjee, U. Gupta, and D. G. Vlachos, “Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning.” ACS Sustain. Chem. Eng. 9(8), 3043-3049 (2021). [DOI: 10.1021/acssuschemeng.0c08856].


A. Malhotra, W. Chen, H. Goyal, P. J. Plaza-Gonzalez, I. Julian, J. M. Catala-Civera, and D. G. Vlachos, “Temperature Homogeneity under Selective and Localized Microwave Heating in Structured Flow Reactors.” Ind. Eng. Chem. Res. 60(18), 6835-6847 (2021). [DOI: 10.1021/acs.iecr.0c05580].


Y. Wang, T.-Y. Chen, and D. G. Vlachos, “NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering.” J. Chem Inf. Model. 61(11), 5312-5319 (2021). [DOI: 10.1021/acs.jcim.1c00637].


X. Wang, S. Bhattacharyya, and D. G. Vlachos, “Extraction of Furfural and Furfural/5-Hydroxymethylfurfural from Mixed Lignocellulosic Biomass-Derived Feedstocks.” ACS Sustain. Chem. Eng. 9(22), 7489-7498 (2021). [DOI: 10.1021/acssuschemeng.1c00982].


R. Wittreich, G. H. Gu, D. J. Robinson, M. A. Katsoulakis, and D. G. Vlachos, “Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional.” J. Phys. Chem. C 125(33), 18187-18196 (2021). [DOI: 10.1021/acs.jpcc.1c04754].


Y. Yuan, C. Brady, L. Annamalai, R.F. Lobo, B. Xu, “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].


H. Bhattacharjee, and D.G. Vlachos, “Thermochemical Data Fusion Using Graph Representation Learning.” J. Chem Inf. Model. 60(10), 4673-4683 (2020). [DOI: 10.1021/acs.jcim.0c00699].


Y. Chen, M. Baker-Fales, and D.G. Vlachos, “Operation and Optimization of Microwave-Heated Continuous-Flow Microfluidics.” Ind. Eng. Chem. Res. 59(22), 10408-10417 (2020). [DOI: 10.1021/acs.iecr.0c01650].


P. Desir, T.Y. Chen, M. Bracconi, B. Saha, M. Maestri, and D.G. Vlachos, “Experiments and computations of microfluidic liquid-liquid flow patterns.” React. Chem. Eng. 5(1), 39-50 (2020). [DOI: 10.1039/c9re00332k].


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


H. Goyal, A. Mehdad, R.F. Lobo, G.D. Stefanidis, and D.G. Vlachos, “Scaleup of a Single-Mode Microwave Reactor.” Ind. Eng. Chem. Res. 59(6), 2516-2523 (2019). [DOI: 10.1021/acs.iecr.9b04491].


H. Goyal, and D.G. Vlachos, “Multiscale modeling of microwave-heated multiphase systems.” Chem. Eng. J. 397, 125262 (2020). [DOI: 10.1016/j.cej.2020.125262].


U. Gupta, and D.G. Vlachos, “Reaction Network Viewer (ReNView): An open-source framework for reaction path visualization of chemical reaction systems.” SoftwareX 11, 100442 (2020). [DOI: 10.1016/j.softx.2020.100442].


L. Lansford, and D.G. Vlachos, “Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning.” ACS Nano 14(12), 17295-17307 (2020). [DOI: 10.1021/acsnano.0c07408].


J. Lym, G.R. Wittreich, and D.G. Vlachos, “A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation.” Comput. Phys. Commun. 247, 106864 (2020). [DOI: 10.1016/j.cpc.2019.106864].


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


Q. Su, L. Zhang, Y. F. Wang, J. X. Liu, V. Muravev, K. Alexopoulos, I.A.W. Filot, D.G. Vlachos, and E.J.M. Hensen, “Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics.” Npj Computational Materials 6(1), 7 (2020). [DOI: 10.1038/s41524-020-00411-6].


Y. Wang, Y.-Q. Su, E.J.M. Hensen, and D.G. Vlachos, “Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization.” ACS Nano 14(10), 13995-14007 (2020). [DOI: 10.1021/acsnano.0c06472].


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


P. Desir, B. Saha, and D.G. Vlachos, “Ultrafast flow chemistry for the acid-catalyzed conversion of fructose.” Energy & Environmental Science 12(8), 2463-2475 (2019). [DOI:10.1039/c9ee01189g].


Developing scalable technology to allow for a more efficient and inexpensive conversion of biomass into fuels and chemicals

Exploring chemical looping technology to bridge gaps in chemical production

Investigating scalable microwave technologies based on renewable electricity that can be applied across industries

Building hi-tech modeling software that can analyze, design, and optimize modular manufacturing processes

UD RAPID Partners

Renewable Bio Products Publications

S. Adjiman, N. V. Sahinidis, D. G. Vlachos, B. Bakshi, C. T. Maravelias, and C. Georgakis, “Process systems engineering perspective on the design of materials and molecules.” Ind. Eng. Chem. Res. 60(14), 5194-5206 (2021). [DOI: 10.1021/acs.iecr.0c05399].


Bhattacharyya, P. Desir, S. Prodinger, R. F. Lobo, and D. G. Vlachos, “Improved slit-shaped microseparator and its integration with a microreactor for modular biomanufacturing.” Green Chem. 23(10), 3700-3714 (2021). [DOI: 10.1039/d1gc00642h].


Y. Chen, Z. W. Cheng, P. Desir, B. Saha, and D. G. Vlachos, “Fast microflow kinetics and acid catalyst deactivation in glucose conversion to 5-hydroxymethylfurfural.” React. Chem. Eng. 6(1), 152-164 (2021). [DOI: 10.1039/d0re00391c].


Y. Chen, P. Desir, M. Bracconi, B. Saha, M. Maestri, and D. G. Vlachos, “Liquid-Liquid Microfluidic Flows for Ultrafast 5-Hydroxymethyl Furfural Extraction.” Ind. Eng. Chem. Res. 60(9), 3723-3735 (2021). [DOI: 10.1021/acs.iecr.0c05759].


Y. Chen, M. Baker-Fales, and D. G. Vlachos, “Operation and Optimization of Microwave-Heated Continuous-Flow Microfluidics.” Ind. Eng. Chem. Res. 59(22), 10408-10417 (2020). [DOI: 10.1021/acs.iecr.0c01650].


Desir, and D. G. Vlachos, “Intensified reactive extraction for the acid-catalyzed conversion of fructose to 5-hydroxymethyl furfural.” Chem. Eng. J. 428, 12 (2022). [DOI: 10.1016/j.cej.2021.132556].


Desir, T. Y. Chen, M. Bracconi, B. Saha, M. Maestri, and D. G. Vlachos, “Experiments and computations of microfluidic liquid-liquid flow patterns.” React. Chem. Eng. 5(1), 39-50 (2020). [DOI: 10.1039/c9re00332k].


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Chemical Looping Publications

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].


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].


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Intensified Process Fundamentals Publications

S. Adjiman, N. V. Sahinidis, D. G. Vlachos, B. Bakshi, C. T. Maravelias, and C. Georgakis, “Process systems engineering perspective on the design of materials and molecules.” Ind. Eng. Chem. Res. 60(14), 5194-5206 (2021). [DOI: 10.1021/acs.iecr.0c05399].


A. Ashraf, S. Tacchino, N. R. Peela, G. Ercolino, K. K. Gill, D. G. Vlachos, and S. Specchia, “Experimental insights into the coupling of methane combustion and steam reforming in a catalytic plate reactor in transient mode.” Ind. Eng. Chem. Res. 60(1), 196-209 (2021). [DOI: 10.1021/acs.iecr.0c04837].


P. Batchu, H. L. Wang, W. Q. Chen, W. Q. Zheng, S. Caratzoulas, R. F. Lobo, and D. G. Vlachos, “Ethane dehydrogenation on single and dual centers of Ga-modified gamma-Al2O3.” ACS Catal. 11(3), 1380-1391 (2021). [DOI: 10.1021/acscatal.0c03536].


T.-Y. Chen, Y. W. Hsiao, M. Baker-Fales, F. Cameli, P. Dimitrakellis, N. R. Quiroz, and D. G. Vlachos, “Microflow chemistry and electrification for sustainable chemical manufacturing.” Chemical Sciences, Invited, submitted (2022).


Y. Chen, M. Baker-Fales, and D. G. Vlachos, “Operation and Optimization of Microwave-Heated Continuous-Flow Microfluidics.” Ind. Eng. Chem. Res. 59(22), 10408-10417 (2020). [DOI: 10.1021/acs.iecr.0c01650].


Q. Chen, A. Malhotra, K. W. Yu, W. Q. Zheng, P. J. Plaza-Gonzalez, J. M. Catala-Civera, J. Santamaria, and D. G. Vlachos, “Intensified microwave-assisted heterogeneous catalytic reactors for sustainable chemical manufacturing.” Chem. Eng. J. 420, 10 (2021). [DOI: 10.1016/j.cej.2021.130476].


Goyal, T.-Y. Chen, W. Chen, and D. G. Vlachos, “A review of microwave-assisted process intensified multiphase reactors.” Chem. Eng. J. 430, 133183 (2022). [DOI: 10.1016/j.cej.2021.133183].


Goyal, S. Sadula, and D. G. Vlachos, “Microwave heating of slurries.” Chem. Eng. J. 417, 11 (2021). [DOI: 10.1016/j.cej.2020.127892].


Goyal, A. Mehdad, R. F. Lobo, G. D. Stefanidis, and D. G. Vlachos, “Scaleup of a Single-Mode Microwave Reactor.” Ind. Eng. Chem. Res. 59(6), 2516-2523 (2020). [DOI: 10.1021/acs.iecr.9b04491].


Goyal, and D. G. Vlachos, “Multiscale modeling of microwave-heated multiphase systems.” Chem. Eng. J. 397, 125262 (2020). [DOI: 10.1016/j.cej.2020.125262].


W. Hsiao, A. Anastasopoulou, M. Ierapetritou, and D. G. Vlachos, “Cost and energy efficient cyclic separation of 5-hydroxymethyl furfural from an aqueous solution.” Green Chem. 23(11), 4008-4023 (2021). [DOI: 10.1039/D1GC00841B].


Malhotra, W. Q. Chen, H. Goyal, P. J. Plaza-Gonzalez, I. Julian, J. M. Catala-Civera, and D. G. Vlachos, “Temperature Homogeneity under Selective and Localized Microwave Heating in Structured Flow Reactors.” Ind. Eng. Chem. Res. 60(18), 6835-6847 (2021). [DOI: 10.1021/acs.iecr.0c05580].

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Modeling and Simulation Publications

C. S. Adjiman, N. V. Sahinidis, D. G. Vlachos, B. Bakshi, C. T. Maravelias, and C. Georgakis, “Process systems engineering perspective on the design of materials and molecules.” Ind. Eng. Chem. Res. 60(14), 5194-5206 (2021). [DOI: 10.1021/acs.iecr.0c05399].


H. Bhattacharjee, N. Anesiadis, and D. G. Vlachos, “Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies.” Sci Rep 11(1), 10 (2021). [DOI: 10.1038/s41598-021-93854-w].


H. Bhattacharjee, and D. G. Vlachos, “Thermochemical Data Fusion Using Graph Representation Learning.” J. Chem Inf. Model. 60(10), 4673-4683 (2020). [DOI: 10.1021/acs.jcim.0c00699].


W. Q. Chen, M. Cohen, K. W. Yu, H. L. Wang, W. Q. Zheng, and D. G. Vlachos, “Experimental data-driven reaction network identification and uncertainty quantification of CO2-assisted ethane dehydrogenation over Ga2O3/Al2O3.” Chem. Eng. Sci. 237, 11 (2021). [DOI: 10.1016/j.ces.2021.116534].


M. Cohen, and D. G. Vlachos, “Chemical Kinetics Bayesian Inference Toolbox (CKBIT).” Comput. Phys. Commun. 265, 12 (2021). [DOI: 10.1016/j.cpc.2021.107989].


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


U. Gupta, and D. G. Vlachos, “Learning Chemistry of Complex Reaction Systems via a Python First-Principles Reaction Rule Stencil (pReSt) Generator. J. Chem Inf. Model. 61(7), 3431-3441 (2021). [DOI: 10.1021/acs.jcim.1c00297].


U. Gupta, and D. G. Vlachos, “Reaction Network Viewer (ReNView): An open-source framework for reaction path visualization of chemical reaction systems.” SoftwareX 11, 100442 (2020). [DOI: 10.1016/j.softx.2020.100442].


S. J. Kurdziel, J. L. Lansford, and D. G. Vlachos, “Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations.” J. Phys. Chem. C 125(36), 19780-19790 (2021). [DOI: 10.1021/acs.jpcc.1c05425].


J. L. Lansford, S. J. Kurdziel, and D. G. Vlachos, “Scaling of Transition State Vibrational Frequencies and Application of d-Band Theory to the Bronsted-Evans-Polanyi Relationship on Surfaces.” J. Phys. Chem. C 125(13), 7119-7129 (2021). [DOI: 10.1021/acs.jpcc.0c09686].


J. L. Lansford, and D. G. Vlachos, “Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning.” ACS Nano 14(12), 17295-17307 (2020). [DOI: 10.1021/acsnano.0c07408].


Q. Li, G. Wittreich, Y. F. Wang, H. Bhattacharjee, U. Gupta, and D. G. Vlachos, “Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning.” ACS Sustain. Chem. Eng. 9(8), 3043-3049 (2021). [DOI: 10.1021/acssuschemeng.0c08856].


J. Lym, G. R. Wittreich, and D. G. Vlachos, “A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation.” Comput. Phys. Commun. 247, 106864 (2020). [DOI: 10.1016/j.cpc.2019.106864].


Y. Q. Su, L. Zhang, Y. F. Wang, J. X. Liu, V. Muravev, K. Alexopoulos, I. A. W. Filot, D. G. Vlachos, and E. J. M. Hensen, “Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics.” Npj Computational Materials 6(1), 7 (2020). [DOI: 10.1038/s41524-020-00411-6].


Y. Wang, T.-Y. Chen, and D. G. Vlachos, “NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering.” J. Chem Inf. Model. 61(11), 5312-5319 (2021). [DOI: 10.1021/acs.jcim.1c00637].


Y. Wang, Y.-Q. Su, E. J. M. Hensen, and D. G. Vlachos, “Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization.” ACS Nano 14(10), 13995-14007 (2020). [DOI: 10.1021/acsnano.0c06472].


G. R. Wittreich, and D. G. Vlachos, “Python Group Additivity (pGrAdd) software for estimating species thermochemical properties.” Comput. Phys. Commun. 273, 108277 (2022). [DOI: 10.1016/j.cpc.2021.108277].


G. R. Wittreich, G. H. Gu, D. J. Robinson, M. A. Katsoulakis, and D. G. Vlachos, “Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional.” J. Phys. Chem. C 125(33), 18187-18196 (2021). [DOI: 10.1021/acs.jpcc.1c04754].


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