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Tailoring Distinct Reactive Environments in Lewis Acid Zeolites for Liquid Phase Catalysis

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Rigid Arrangements of Ionic Charge in Zeolite Frameworks Conferred by Specific Aluminum Distributions Preferentially Stabilize Alkanol Dehydration Transition States

Hoffman, A. J., Bates, J. S., Iorio, J. R. D., Nystrom, S. V., Nimlos, C. T., Gounder, R., & Hibbitts, D. D. (2020) · Angewandte Chemie · doi:10.1002/ange.202007790 · Cited by 21 · see citing works

Clustering of alkanols confined in chabazite zeolites: Kinetic implications for dehydration of methanol-ethanol mixtures

Bates, J. S., & Gounder, R. (2020) · Journal of Catalysis · doi:10.1016/j.jcat.2020.07.027 · Cited by 20 · see citing works

A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces

Cárcamo, R. A. G., Shi, J., Estejab, A., Xie, T., Bhattacharjee, S., Biswas, S., Bodenschatz, C. J., Chen, X., Maurya, M., Zhang, X., et al. (2025) · ACS Catalysis · doi:10.1021/acscatal.5c01563 · Cited by 18 · see citing works

Maximum Impact of Ionic Strength on Acid‐Catalyzed Reaction Rates Induced by a Zeolite Microporous Environment

Liu, Q., Pfriem, N., Cheng, G., Baráth, E., Liu, Y., & Lercher, J. A. (2022) · Angewandte Chemie International Edition · doi:10.1002/anie.202208693 · Cited by 18 · see citing works

Role of Water on Zeolite-Catalyzed Dehydration of Polyalcohols and EVOH Polymer

Chau, H. K., Nguyen, Q. P., Jerdy, A. C., Bui, D., Lobban, L. L., Wang, B., & Crossley, S. P. (2023) · ACS Catalysis · doi:10.1021/acscatal.2c05303 · Cited by 18 · see citing works

Probing the Role of Acid Site Distribution on the Water Structure in Aluminosilicate Zeolites: Insights from Molecular Dynamics

Zheng, M., & Bukowski, B. C. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c01087 · Cited by 18 · see citing works

Consequences of Pore Polarity and Solvent Structure on Epoxide Ring-Opening in Lewis and Brønsted Acid Zeolites

Potts, D. S., Komar, J. K., Jacobson, M. A., Locht, H., & Flaherty, D. W. (2024) · JACS Au · doi:10.1021/jacsau.4c00398 · Cited by 18 · see citing works

Simultaneous catalytic dehydration of methanol and ethanol: How ZSM-5 acidity addresses conversion and products distribution

Catizzone, E., Ferrarelli, G., Bruno, P., Giordano, G., & Migliori, M. (2023) · Catalysis Today · doi:10.1016/j.cattod.2023.114436 · Cited by 17 · see citing works

On the integration of molecular dynamics, data science, and experiments for studying solvent effects on catalysis

Je, L., Huber, G. W., Lehn, R. C. V., & Zavala, V. M. (2022) · Current Opinion in Chemical Engineering · doi:10.1016/j.coche.2022.100796 · Cited by 16 · see citing works

Tackling the challenge of efficient VOCs removal across varied molecular sizes over zeolite adsorbent under humid conditions

Yu, Q., Li, J., Wang, Y., Zhu, X., Chen, F., Li, X., Xu, L., & Zhu, X. (2024) · Chemical Engineering Journal · doi:10.1016/j.cej.2024.151816 · Cited by 16 · see citing works

Electrochemically Determined and Structurally Justified Thermochemistry of H atom Transfer on Ti-Oxo Nodes of the Colloidal Metal–Organic Framework Ti-MIL-125

Altınçekiç, N. G., Lander, C., Roslend, A., Yu, J., Shao, Y., & Noh, H. (2024) · Journal of the American Chemical Society · doi:10.1021/jacs.4c10421 · Cited by 16 · see citing works

Pairing Ga/Al-Zeolites with Tailored Acidity as Tandem Catalysts for the Conversion of Alcohols to Olefins

Abutalib, A., Parmar, D., Kim, J., & Rimer, J. D. (2024) · Journal of Catalysis · doi:10.1016/j.jcat.2024.115466 · Cited by 15 · see citing works

Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI

Windeck, H., Berger, F., & Sauer, J. (2024) · Physical Chemistry Chemical Physics · doi:10.1039/d4cp02851a · Cited by 14 · see citing works

Elucidating water’s place in catalytic C3H6 combustion over Pt@TiO /TiO2 with super-hydrophilic silica-modified surface

Lin, J., Wang, T., Zhou, J., Wu, X., Ma, Z., & Liu, S. (2022) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2022.122234 · Cited by 14 · see citing works

Understanding Rates and Regioselectivities for Epoxide Methanolysis within Zeolites: Mechanism and Roles of Covalent and Non-covalent Interactions

Potts, D. S., Komar, J. K., Locht, H., & Flaherty, D. W. (2023) · ACS Catalysis · doi:10.1021/acscatal.3c04103 · Cited by 14 · see citing works

Mechanochemistry-based liquid-assisted synthesis of hydrophobic Zr-Beta with high metal loading for Meerwein-Ponndorf-Verley reduction

Zhang, H., Jaenicke, S., Okumura, K., Tan, H. R., & Chuah, G. (2024) · Journal of Catalysis · doi:10.1016/j.jcat.2024.115398 · Cited by 13 · see citing works

Hydrogen Solubility in Confined Water

Firuznia, R., Jahanbakhsh, A., Nazifi, S., & Ghasemi, H. (2024) · Langmuir · doi:10.1021/acs.langmuir.3c03333 · Cited by 12 · see citing works

Heterogeneous Ice Nucleation in Model Crystalline Porous Organic Polymers: Influence of Pore Size on Immersion Freezing

Nandy, L., Fenton, J. L., & Freedman, M. A. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c00071 · Cited by 12 · see citing works

Kinetic Consequences of Quasi-Harmonic Entropies Calculated with Machine Learning Interatomic Potentials for Microkinetic Modeling

Gupta, G., & Bukowski, B. C. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c05841 · Cited by 11 · see citing works

Beyond upper bound estimates of active site densities in heterogeneous catalysis: A note on the critical role of titrant pressure

Afrin, S., & Bollini, P. (2022) · Journal of Catalysis · doi:10.1016/j.jcat.2022.06.006 · Cited by 11 · see citing works

Understanding the Effects of Water Molecules on Cyclohexanol Dehydration over Zeolitic Acid Sites

Liu, P., Hao, W., & Mei, D. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c03846 · Cited by 10 · see citing works

Kinetics of H2 Adsorption at the Metal–Support Interface of Au/TiO2 Catalysts Probed by Broad Background IR Absorbance

Mahdavi‐Shakib, A., Kumar, K. B. S., Whittaker, T. N., Xie, T., Grabow, L. C., Rioux, R. M., & Chandler, B. D. (2021) · Angewandte Chemie · doi:10.1002/ange.202013359 · Cited by 10 · see citing works

Solvent Stabilization of Alkene Epoxidation Transition States within Ti-Mfi: Interactions Near and Far from Active Sites

Torres, C., Kwon, O., Potts, D. S., & Flaherty, D. W. (2023) · Journal of Catalysis · doi:10.1016/j.jcat.2024.115288 · Cited by 9 · see citing works

Catalyst Site Requirements for Olefin Etherification over H-Beta Zeolites

Lee, W.-S., Majumdar, P., Dinh, K. T., Naik, S., Gu, B., Kang, J. H., Qiu, X., Yusuf, S., Anaya, D., Klann, J., et al. (2024) · ACS Catalysis · doi:10.1021/acscatal.4c03487 · Cited by 9 · see citing works

The Significant Differences in Solvation Thermodynamics of C1–C3 Oxygenates in Hydrophilic versus Hydrophobic Pores of a Hydrophilic Ti-FAU Zeolite Model

Chen, X., & Getman, R. B. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c04596 · Cited by 8 · see citing works

Cosubstrates in azo dye decolorization: From conventional anaerobic systems to microbial fuel cells

Nguyen, T. H., Anh-Vu, N., Nguyen, T. T. H., Hidaka, T., Fujiwara, T., Watari, T., & Yamaguchi, T. (2025) · Bioresource Technology · doi:10.1016/j.biortech.2025.132962 · Cited by 8 · see citing works

Methanol to hydrocarbons conversion: Why dienes and monoenes contribute differently to catalyst deactivation?

Shi, Z., Arora, S. S., Trahan, D. W., Hickman, D. A., & Bhan, A. (2021) · Chemical Engineering Journal · doi:10.1016/j.cej.2021.134229 · Cited by 8 · see citing works

Evidence of water promotes cyclohexanol adsorption and dehydration over H-ZSM-5 zeolite

Hu, Y., Liu, R., Lu, K., Wu, D., Gao, P., Hou, G., Zhang, H., & Dai, W. (2025) · Nature Communications · doi:10.1038/s41467-025-61150-0 · Cited by 7 · see citing works

Insights into protonation for cyclohexanol/water mixtures at the zeolitic Brønsted acid site

Liu, P., Yan, Z., & Mei, D. (2021) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp06523d · Cited by 7 · see citing works

Molecular engineering of supramolecular polymer adhesive with confined water and a single crown ether

Xu, Q., Elzbieta, S. P., Kolmangadi, M. A., Yang, Z., Wang, S. Q., Gao, Y., Shang, J., Hunger, J., Kaisha, A., Уалиевич, А. А., et al. (2024) · Chemical Science · doi:10.1039/d4sc06771a · Cited by 6 · see citing works

Reactive Neural Network Potential for Aluminosilicate Zeolites and Water: Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAUPreprint

Saha, I., Erlebach, A., Nachtigall, P., Heard, C. J., & Grajciar, L. (2022) · ChemRxiv · doi:10.26434/chemrxiv-2022-d1sj9 · Cited by 6 · see citing works

Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU using reactive neural network potential.Preprint

Saha, I., Erlebach, A., Nachtigall, P., Heard, C. J., & Grajciar, L. (2023) · ChemRxiv · doi:10.26434/chemrxiv-2022-d1sj9-v3 · Cited by 6 · see citing works

Differences in catalytic sites for selective oxidation of propane and direct propene epoxidation using H2 and O2 on Au/TS-1 catalysts

Zhang, Z., Liu, F., Cao, Y., Zhong, Y., Duan, X., & Zhou, X. (2025) · Chemical Engineering Journal · doi:10.1016/j.cej.2025.160977 · Cited by 5 · see citing works

New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions

Milovanović, M. R., & Zarić, S. D. (2024) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.3c03399 · Cited by 5 · see citing works

Dynamic evolution of catalytic active sites within zeolite catalysis

Bocus, M., Neale, S. E., Cnudde, P., & Speybroeck, V. V. (2021) · Elsevier eBooks · doi:10.1016/b978-0-12-823144-9.00012-1 · Cited by 5 · see citing works

“Domino” synthesis of bio-derived anethole over facile-prepared hafnium phosphonate frameworks with efficient bifunctional acid sites

Chen, L., Liu, Y., Zhang, H., Li, Y. C., Zhang, S., Hu, Y., Li, H., & Yang, S. (2023) · Reaction Chemistry & Engineering · doi:10.1039/d3re00096f · Cited by 5 · see citing works

Opportunities for Connecting Computational and Experimental Approaches to Design Zeolite Catalysts for Ethanol-to-Olefin Reactions

Zheng, M., Orr, L., & Bukowski, B. C. (2025) · ACS Catalysis · doi:10.1021/acscatal.5c04133 · Cited by 4 · see citing works

Intraporous Liquid Water Stabilizes PdCu/Zeolite Catalysts for Wacker Oxidation of Ethylene

Sonawat, D., Shankar, M. J., Wijerathne, A., Edgar, M. D., Paolucci, C., & Krishna, S. H. (2025) · ACS Catalysis · doi:10.1021/acscatal.5c07710 · Cited by 4 · see citing works

Acetalization of Symmetric Ketones with 1,2-Propanediol over Amorphous Solid Lewis Acids

Foster, S. E., Wang, J., Iaia, E. P., Hur, Y. G., Ezendu, S., Perkinson, K., Szilvási, T., Bara, J. E., & Harris, J. W. (2026) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.5c04249 · Cited by 4 · see citing works

Influence of Substrate Concentration on Kinetic Parameters of Ethanol Dehydration in MFI and CHA Zeolites and Relation of These Kinetic Parameters to Acid–Base Properties

Čičmanec, P., Kotera, J., Vaculík, J., & Bulánek, R. (2022) · Catalysts · doi:10.3390/catal12010051 · Cited by 4 · see citing works

Chemical kinetics of heterogeneous catalysis: experimental research methodologies and case studies of site-isolated materials

Bates, J. S., & Gounder, R. (2025) · Catalysis Reviews · doi:10.1080/01614940.2024.2448688 · Cited by 3 · see citing works

Protonation dynamics of confined ethanol–water mixtures in H-ZSM-5 from machine learning-driven metadynamics

Jarngal, P., Jackson, B. A., Yuk, S. F., Zhang, D., Lee, M.-S., Menziani, M. C., Glezakou, V., Rousseau, R. J., & Piccini, G. (2025) · Journal of Catalysis · doi:10.1016/j.jcat.2025.116658 · Cited by 3 · see citing works

Unraveling the steric effects of confined water within zeolite and their consequences on hydrogen isotope exchange

Wang, H., Zhou, X., Chen, J., Wang, D., Yao, Y., & Yang, Y. (2025) · Journal of Catalysis · doi:10.1016/j.jcat.2025.116341 · Cited by 2 · see citing works

Solvent-promoted selective chemocatalytic hydroxymethylation of biomass furanic compounds

Song, W., Zhang, J., Sun, Y. Q., Zhang, R., Peng, L., & Liu, H. (2024) · Chemical Engineering Journal · doi:10.1016/j.cej.2024.151749 · Cited by 2 · see citing works

Does Ionic Strength in Zeolite Pores Impact Brønsted Acid-Catalyzed Reactions?

Zhong, Y., Tian, H., Zhang, J., Luo, S., & Xu, B. (2024) · ACS Catalysis · doi:10.1021/acscatal.4c01974 · Cited by 2 · see citing works

Titanosilicate topology governs aldol condensation product distributions and reaction networks

Zhang, Z., Jacobson, M. A., & Flaherty, D. W. (2025) · Journal of Catalysis · doi:10.1016/j.jcat.2025.116072 · Cited by 2 · see citing works

Mechanistic insights into nitrogen activation on atomic Ru clusters in self-pillared pentasil using operando atomistic models and experimental kinetics

Gupta, G., Qu, W., Gao, Z., Huang, W., Zhou, X., Ma, L., Kang, N., Haghi‐Ashtiani, P., Bu, F., Miller, J. T., et al. (2025) · Journal of Catalysis · doi:10.1016/j.jcat.2025.116374 · Cited by 1 · see citing works

Polymethylated aromatics deactivate intracrystalline acid sites in MFI zeolites during low-temperature toluene methylation

Ezenwa, S., Norfleet, A. T., Hibbitts, D. D., & Gounder, R. (2025) · Journal of Catalysis · doi:10.1016/j.jcat.2025.116653 · Cited by 1 · see citing works

Electrolyte-Dependent, “Microscopically Irreversible” H-Atom Transfer Kinetics of Ce-Based Metal–Organic Framework, Ce-MOF-808

Liuzzi-Vaamonde, M. A., Masood, Z., Wang, B., Tkachenko, N. V., & Noh, H. (2026) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.5c21367 · Cited by 1 · see citing works

Fast water desorption of zeolite under mild condition by coupling with ester hydrolysis reaction

Kou, W., Zhang, C., Lu, Y., Ye, J., Feng, J., & Li, C. (2026) · Chemical Engineering Science · doi:10.1016/j.ces.2026.123389 · Cited by 1 · see citing works

Stabilization of Alkanol–Alkanone Heteroclusters in Medium‐Pore Zeolites Drives Orders‐of‐Magnitude Rate Enhancements in Proton‐Catalyzed Dehydration Reactions

Wei, G., He, G., Yu, J., Chen, K., Li, X., Gu, Y., Mei, D., & Shi, H. (2026) · Angewandte Chemie · doi:10.1002/ange.202519476 · Cited by 1 · see citing works

Stabilization of Alkanol–Alkanone Heteroclusters in Medium‐Pore Zeolites Drives Orders‐of‐Magnitude Rate Enhancements in Proton‐Catalyzed Dehydration Reactions

Wei, G., He, G., Yu, J., Chen, K., Li, X., Gu, Y., Mei, D., & Shi, H. (2026) · Angewandte Chemie International Edition · doi:10.1002/anie.202519476 · Cited by 1 · see citing works

Facet‐Dependent Water Inhibition of Alkanol Dehydration on TiO 2 via Distinct Water–Alkanol Complexes

Hu, W., Cai, H., Savoy, A. W., Tian, J., Kim, S., Lin, F., Li, J., Xu, H. G., Wu, Y., Zhang, Z., et al. (2026) · Angewandte Chemie · doi:10.1002/ange.2431054 · Cited by 1 · see citing works

Facet‐Dependent Water Inhibition of Alkanol Dehydration on TiO 2 via Distinct Water–Alkanol Complexes

Hu, W., Cai, H., Savoy, A. W., Tian, J., Kim, S., Lin, F., Li, J., Xu, H., Wu, Y., Zhang, Z., et al. (2026) · Angewandte Chemie International Edition · doi:10.1002/anie.2431054 · Cited by 1 · see citing works

Impact of solvated hydronium ions and local pH on H 2 O 2 direct synthesis over Pd catalysts supported on Brønsted acid solids

Ricciardulli, T., Vijayaraghavan, S., Adams, J. S., & Flaherty, D. W. (2026) · Catalysis Science & Technology · doi:10.1039/d6cy00219f · Cited by 1 · see citing works

Multiscale insight into cesium retention in clay barriers: Coupling DFT calculations with reactive transport modeling under repository conditions

Oueslati, W., & Meftah, M. (2026) · Journal of the Indian Chemical Society · doi:10.1016/j.jics.2026.102829 · Cited by 1 · see citing works

A critical assessment of the roles of water molecules and solvated ions in acid-base-catalyzed reactions at solid-water interfaces

Yang, X.-G., Liu, Z., Wei, G., Gu, Y., & Shi, H. (2022) · CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) · doi:10.1016/s1872-2067(21)64032-9 · Cited by 31 · see citing works

Non-Ideality in Acid Catalyzed Alcohol Dehydration Reactions in Condensed- Phase

Pfriem, N., Lercher, J. A., & München, T. U. (2022) · mediaTUM – the media and publications repository of the Technical University Munich (Technical University Munich)

Elucidating the role of water in reaction intermediates and catalytic mechanisms on titanium oxide and zeolites

Hu, W. (2023) · Washington State University · doi:10.7273/000005048

Water effects on the acidic property of typical solid acid catalysts by 3,3-dimethylbut-1-ene isomerization and 2-propanol dehydration reactions

Dai, Q., Yan, B., Yu, L., & Xu, B. (2017) · Catalysis Today · doi:10.1016/j.cattod.2017.05.084 · Cited by 28 · see citing works

Brønsted Acid Catalysis of the Direct Acylation of 2-Methylfuran by Acetic Acid. Theoretical Insights into the Role of Brønsted Acidity and Confinement

Chen, T., Vlachos, D. G., & Caratzoulas, S. (2021) · ACS Catalysis · doi:10.1021/acscatal.1c01318 · Cited by 14 · see citing works