Publications

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2023

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., 454, Part 1, , (2023), [DOI: 10.1016/j.cej.2022.139985]
H. Bhattacharjee, J. Burns, and D. G. Vlachos AIMSim: An accessible cheminformatics platform for similarity operations on chemicals datasets Comput. Phys. Commun., 283, 7, (2023), [DOI: 10.1016/j.cpc.2022.108579]
F. Cameli, P. Dimitrakellis, G. D. Stefanidis, and D. G. Vlachos Non-Oxidative Ethane Dehydrogenation in a Packed-Bed DBD Plasma Reactor Plasma Chem. Plasma Process., 14, , (2023), [DOI: 10.1007/s11090-023-10343-w]
F. Cameli, P. Dimitrakellis, and D. G. Vlachos Direct Conversion of Ethane to Oxygenates, Ethylene, and Hydrogen in a Noncatalytic Biphasic Plasma Microreactor ACS Sustain. Chem. Eng., 11(21), 8003-8008, (2023), [DOI: 10.1021/acssuschemeng.3c01594]
T. H. Chen, D. G. Vlachos, and S. Caratzoulas Ab Initio Molecular Dynamics Study of Pd Nucleation on a & gamma;-Al2O3 Surface J. Phys. Chem. C, 127(28), 13911-13917, (2023), [DOI: 10.1021/acs.jpcc.3c02682]
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., 8(4), 824-837, (2023), [DOI: 10.1039/d2re00315e]
M. Cohen and D. G. Vlachos Modified Energy Span Analysis of Catalytic Parallel Pathways and Selectivity Ind. Eng. Chem. Res., 62(5), 2191-2201, (2023), [DOI: 10.1021/acs.iecr.2c01991]
Y. W. Hsiao, D. K. Nguyen, K. W. Yu, W. Q. Zheng, P. Dimitrakellis, and D. G. Vlachos Enhanced Catalytic Hydrodeoxygenation of Activated Carbon-Supported Metal Catalysts via Rapid Plasma Surface Functionalization ACS Appl. Mater. Interfaces, 15(22), 26737-26745, (2023), [DOI: 10.1021/acsami.3c03447]
S. J. Kurdziel, and D. G. Vlachos Transition-state correlations for predicting thermochemistry of adsorbates and surface reactions Phys. Chem. Chem. Phys, 25(12), 8412-8423, (2023), [DOI: 10.1039/d2cp04425k]
S. M. Lambor, S. Kasiraju, and D. G. Vlachos CKineticsDB: An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis Catalysis. J. Chem Inf. Model., 63(14), 4342-4354, (2023), [DOI: 10.1021/acs.jcim.3c00123]
V. S. Liao, M. Cohen, Y. F. Wang, and D. G. Vlachos Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts Nat. Commun., 14(1), 14, (2023), [DOI: 10.1038/s41467-023-37664-w]
Y. L. Liu, X. Zong, A. Patra, S. Caratzoulas, and D. G. Vlachos Propane Dehydrogenation on PtxSny (x, y <= 4) Clusters on Al2O3(110) ACS Catal., 11, , (2023), [DOI: 10.1021/acscatal.2c05671]
Y. L. Liu, X. Zong, A. Patra, S. Caratzoulas, and D. G. Vlachos Propane Dehydrogenation on PtxSny (x, y <= 4) Clusters on Al2O3(110) ACS Catal., 13(5), 2802-2812, (2023), [DOI: 10.1021/acscatal.2c056712802]
B. Medasani, S. Kasiraju, and D. G. Vlachos OpenMKM: An Open-Source C plus plus Multiscale Modeling Simulator for Homogeneous and Heterogeneous Catalytic Reactions J. Chem Inf. Model., 63(11), 3377-3391, (2023), [DOI: 10.1021/acs.jcim.3c00088]
N. R. Quiroz, T. H. Chen, T. Y. Chen, S. Caratzoulas, and D. G. Vlachos Unexpected Kinetic Solvent Effects Enhance Activity and Selectivity in Biphasic Systems ACS Catal., 13(12), 7942-7954, (2023), [DOI: 10.1021/acscatal.3c00894]
E. Selvam, P. A. Kots, B. Hernandez, A. Malhotra, W. Q. Chen, J. M. Catala-Civera, J. Santamaria, M. Ierapetritou, and D. G. Vlachos Plastic waste upgrade to olefins via mild slurry microwave pyrolysis over solid acids Chem. Eng. J., 454, 11, (2023), [DOI: 10.1016/j.cej.2022.140332]
E. Selvam, Y. Q. Luo, M. Ierapetritou, R. F. Lobo, and D. G. Vlachos Microwave-assisted depolymerization of PET over heterogeneous catalysts Catal. Today, 418, 9, (2023), [DOI: 10.1016/j.cattod.2023.114124]
S. Srinivas, D. G. Vlachos, and S. Caratzoulas Spin-crossing in heterogeneous ethane dehydrogenation by atomically dispersed Co/SiO2 Chem. Catalysis, 3(4), 15, (2023), [DOI: 10.1016/j.checat.2023.100534]
G. R. Yan and D. G. Vlachos Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H-2 Desorption from Pt-3(-H)(2)/& gamma;-Al2O3(110) ACS Catal., 13(16), 10602-10614, (2023), [DOI: 10.1021/acscatal.3c02014]
K. W. Yu, C. Wang, W. Q. Zheng, and D. G. Vlachos Dynamic Electrification of Dry Reforming of Methane with In Situ Catalyst Regeneration ACS Energy Lett., 8(2), 1050-1057, (2023), [DOI: 10.1021/acsenergylett.2c02666]
M. Zare, P. A. Kots, S. Caratzoulas, and D. G. Vlachos Conformations of polyolefins on platinum catalysts control product distribution in plastics recycling Chem. Sci., 14(8), 1966-1977, (2023), [DOI: 10.1039/d2sc04772a]
X. Zong, J. Lym, and D. G. Vlachos Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software Comput. Phys. Commun., 290, 10, (2023), [DOI: 10.1016/j.cpc.2023.108754]
X. Zong, and D. G. Vlachos Reconciling experimental catalytic data stemming from structure sensitivity Chem. Sci., 14(16), 4337-4345, (2023), [DOI: 10.1039/d2sc06819b]

2022

O. Badejo and M. Ierapetritou Integrating tactical planning, operational planning and scheduling using data-driven feasibility analysis Comput. Chem. Eng., 161, 20, (2022), [DOI: 10.1016/j.compchemeng.2022.107759]
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, 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]
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]
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, XXX-XXX, (2022),
M. Cohen and D.G. Vlachos, “Modified Energy Span Analysis of Catalytic Parallel Pathways and Selectivity.” Ind. Eng. Chem. Res., XXXX, XXX-XXX, (2022), [DOI: 10.1021/acs.iecr.2c01991]
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), 470-476, (2022), [DOI: 10.1038/s41586-022-04568-6]
H. Goyal, and D.G. Vlachos, “Multiscale modeling of microwave-heated multiphase systems.” Chem. Eng. J., 397, 125262, (2022), [DOI: 10.1016/j.cej.2020.125262]
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]
B. Hernandez, D. G. Vlachos, and M. G. Ierapetritou Coupling Process Intensification and Systems Flowsheeting for Economic and Environmental Analysis of 5-Hydroxymethyl Furfural Modular Microreactor Plants ACS Sustain. Chem. Eng., 17, , (2022), [DOI: 10.1021/acssuschemeng.2c05323]
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: 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, XXX-XXX, (2022),
B. R. Reddy, A. Malhotra, S. Najmi, M. Baker-Fales, K. Coasey, M. Mackay, and D. G. Vlachos Microwave assisted heating of plastic waste: Effect of plastic/susceptor (SiC) contacting patterns. Chem. Eng. Process., 182, 7, (2022), [DOI: 10.1016/j.cep.2022.109202]
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.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]
Y. F. 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 Chem. Mat., 34(4), 1611-1619, (2022), [DOI: 10.1021/acs.chemmater.1c03616]
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, 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: 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, XXX-XXX, (2022),

2021

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]
A. Athaley, Y. Zhang, E. T. Papoutsakis, and M. Ierapetritou Techno-economic and Life Cycle Analysis of MixAlco (R) Processes for Mixed Alcohol Production from Brown Algae Appl. Biochem. Biotechnol., 193(9), 2964-2982, (2021), [DOI: 10.1007/s12010-021-03578-w]
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]
A. Bhosekar, A. Athaley, and M. Ierapetritou Multiobjective Modular Biorefinery Configuration under Uncertainty Ind. Eng. Chem. Res., 60(35), 12956-12969, (2021), [DOI: 10.1021/acs.iecr.1c02110]
A. Bhosekar, O. Badejo, and M. Ierapetritou Modular supply chain optimization considering demand uncertainty to manage risk Aiche J., 67(11), 15, (2021), [DOI: 10.1002/aic.17367]
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]
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]
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]
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]
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]
T. D. Nguyen, W. Q. Zheng, F. E. Celik, and G. Tsilomelekis CO2-assisted ethane oxidative dehydrogenation over MoOx catalysts supported on reducible CeO2-TiO2 Catal. Sci. Technol., 11(17), 5791-5801, (2021), [DOI: 10.1039/d1cy00362c]
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]
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]
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]

2020

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 and D. G. Vlachos Multiscale modeling of microwave-heated multiphase systems Chem. Eng. J., 397, 10, (2020), [DOI: 10.1016/j.cej.2020.125262]
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, (2020), [DOI: 10.1021/acs.iecr.9b04491]
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]

2019

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]
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]