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Where chemical engineers mix it up.

CKineticsDB - An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis

S. M. Lambor, Kasiraju, S., and Vlachos, D. G., “CKineticsDB - An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis”, Journal of Chemical Information and Modeling, vol. 63, pp. 4342-4354, 2023.

Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning

J. L. Lansford and Vlachos, D. G., “Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning”, ACS Nano, vol. 14, pp. 17295–17307, 2020.

Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations

S. J. Kurdziel, Lansford, J. L., and Vlachos, D. G., “Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations”, The Journal of Physical Chemistry, vol. 125, pp. 19780-19790, 2021.

Transition-state correlations for predicting thermochemistry of adsorbates and surface reactions

S. Josephine Kurdziel and Vlachos, D. G., “Transition-state correlations for predicting thermochemistry of adsorbates and surface reactions”, Physical Chemistry Chemical Physics, vol. 25, pp. 8412-8423, 2023.

A parametric approach to identify synergistic domains of process intensification for reactive separation

J. Li and Hasan, M. M. Faruque, “A parametric approach to identify synergistic domains of process intensification for reactive separation”, Chemical Engineering Science, vol. 267, p. 118337, 2023.

Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts

V. Liao, Cohen, M., Wang, Y., and Vlachos, D. G., “Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts”, Nature Communications, vol. 14, 2023.

Modeling salt adsorption in electrical double layer for capacitive deionization

Y. - J. Lin and Chen, C. - C., “Modeling salt adsorption in electrical double layer for capacitive deionization”, AIChE Journal, vol. 69, p. e18018, 2023.

Investigation of flow pattern and mineral particle transport in membrane distillation: implications to fouling and scaling

B. Lin, Matinpour, H., and Malmali, M., “Investigation of flow pattern and mineral particle transport in membrane distillation: implications to fouling and scaling”, Desalination, 2024.

Energy and exergy analysis of multi-stage vacuum membrane distillation integrated with mechanical vapor compression

B. Lin and Malmali, M., “Energy and exergy analysis of multi-stage vacuum membrane distillation integrated with mechanical vapor compression”, Separation and Purification Technology, vol. 306, p. 122568, 2023.

Protonic Ceramic Electrochemical Cells for Synthesizing Sustainable Chemicals and Fuels

F. Liu, Ding, D., and Duan, C., “Protonic Ceramic Electrochemical Cells for Synthesizing Sustainable Chemicals and Fuels”, Advanced Science, vol. n/a, pp. 2206478–2206478, 2023.

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