2. J. I. Siepmann, P. Bai, M. Tsapatsis, and M. W. Deem, “Zeolites for hydrocarbon conversion,” PCT Application Number PCT/US15/41544 (2017).

1. J. I. Siepmann, P. Bai, and M. Tsapatsis, “Zeolites for separation of ethanol and water,” US10039999B2 (2017).

40. A. V. Le, B. Rajbanshi, R. F. Lobo, and P. Bai, “Mechanistic Study of Heterogeneous Propene Metathesis on WOx/SiO2 Catalysts,” J. Catal. 115117 (2023).

39. Q. Luo, H. Duan, M. C. McLaughlin, K. Wei, J. Tapia, J. A. Adewuyi, S. Shuster, M. Liaqat, S. Suib, G. Ung, P. Bai, S. Sun, and J. He, “Why Surface Hydrophobicity Promotes CO2 Electroreduction: A Case Study of Hydrophobic Polymer N-Heterocyclic Carbenes,” Chem. Sci. 14, 9664-9677 (2023). (Featured on back cover)

38. Y. Liu, G. Perez, Z. Cheng, A. Sun, S. Hoover, W. Fan, S. Maji, and P. Bai, “ZeoNet: 3D Convolutional Neural Networks for Predicting Adsorption in Nanoporous Zeolites,” J. Mater. Chem. A 11, 17570-17580 (2023). (Featured on inside cover; Invited Emerging Investigators contribution)

37. S. Malviya and P. Bai, “Computational Investigation of Site-Dependent Activation Barriers of Zeolite-Catalyzed Protolytic Cracking Reactions,” ACS Catal. 13, 179-190 (2022).

36. D. Kim, Z. R. Hinton, P. Bai, L. T. Korley, T. H. Epps, and R. F. Lobo, “Metathesis, Molecular Redistribution of Alkanes, and the Chemical Upgrading of Low-Density Polyethylene,” Appl. Catal. B 318, 121873 (2022).

35. S. Malviya, J. C. Tapia, and P. Bai, “Calculating Adsorption Isotherms Using the Two-Phase Thermodynamic Method and Molecular Dynamics Simulations,” J. Appl. Phys. 132, 034701 (2022). (Invited Method)

34. Z. R. Hinton, M. R. Talley, P. A. Kots, A. V. Le, T. Zhang, M. E. Mackay, A. M. Kunjapur, P. Bai, D. G. Vlachos, M. P. Watson, M. C. Berg, T. H. Epps,, and L. T. Korley, “Innovations Toward the Valorization of Plastics Waste,” Annu. Rev. Mater. Res. 52, 249-280 (2022). (Invited Perspective)

33. H. Yang, K. Tay, Y. Xu, B. Rajbanshi, S. Kasani, J. Bright, J. Boryczka, C. Wang, P. Bai, and N. Wu, “Nitrogen-Doped Lithium Lanthanum Titanate Nanofiber-Polymer Composite Electrolytes for All-Solid-State Lithium Batteries,” J. Electrochem. Soc. 168, 110507 (2021).

32. P. Bai*, M. Neurock, and J. I. Siepmann, “First-principles grand-canonical simulations of water adsorption in proton-exchanged zeolites,” J. Phys. Chem. C 125, 6090-6098 (2021).

31. J. Gulbinski, L. Ren, V. Vattipalli, H. Chen, J. Delaney, P. Bai, P. Dauenhauer, M. Tsapatsis, O. A. Abdelrahman, and W. Fan, “Role of silica support in phosphoric acid catalyzed production of p-xylene from 2,5-dimethylfuran and ethylene,” Ind. Eng. Chem. Res. 59, 22049-22056 (2020).

30. N. S. Gould, S. Li, H. J. Cho, H. Landfield, S. Caratzoulas, D. Vlachos, P. Bai*, and B. Xu*, “Understanding solvent effects on adsorption and protonation in porous catalysts,” Nature Commun. 11, 1-13 (2020). (Editors' Highlights)

29. X. Qi, V. Vattipalli, K. Zhang, P. Bai, P. J. Dauenhauer, and W. Fan, “Adsorptive nature of surface barriers in MFI nanocrystals,” Langmuir 35, 12407-12417 (2019).

28. M. A. Mellmer, C. Sanpitakseree, B. Demir, K. Ma, W. A. Elliott, P. Bai, R. L. Johnson, T. W. Walker, B. H. Shanks, R. M. Rioux, M. Neurock, and J. A. Dumesic, “Effects of chloride ions in acid-catalyzed biomass dehydration reactions in polar aprotic solvents,” Nature Commun. 10, 1132 (2019).

27. Y. Kawamata, J. Vantourout, D. P. Hickey, P. Bai, L. Chen, Q. Hou, W. Qiao, K. Barman, M. A. Edwards, A. F. Garrido-Castro, J. N. deGruyter, H. Nakamura, K. W. Knouse, C. Qin, K. J. Clay, D. Bao, C. Li, J. T. Starr, C. N. Garcia-Irizarry, N. Sach, H. S. White, M. Neurock, S. D. Minteer, and P. Baran, “Electrochemically driven, Ni-catalyzed aryl amination: Scope, mechanism, and applications,” J. Am. Chem. Soc. 141, 6392 (2019).

26. F. Zhou, J. Zhang, T. Fu, P. Bai, P. Bai*, and X. Guo*, “Theoretical study on complexes and reactions of boron isotopic exchange separation with fluorinated anisoles as novel donors,” J. Radioanal. Nucl. Chem. 316, 587-594 (2018).

25. J. Medina-Ramos, W. Zhang, K. Yoon, P. Bai, A. Chemburkar, W. Tang, A. Atifi, S. S. Lee, T. T. Fister, B. J. Ingram, J. Rosenthal, M. Neurock, A. C. Duin, and P. Fenter, “Cathodic corrosion at the bismuth-ionic liquid electrolyte interface under conditions for CO2 reduction,” Chem. Mater. 30, 2362-2373 (2018).

24. M. A. Mellmer, C. Sanpitakseree, B. Demir, P. Bai, K. Ma, M. Neurock, and J. A. Dumesic, “Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds,” Nature Catal. 1, 199-207 (2018).

23. T. Zhou, P. Bai, J. I. Siepmann, and A. E. Clark, “Deconstructing the confinement effect upon the organization and dynamics of water in hydrophobic nanoporous materials: Lessons learned from zeolites,” J. Phys. Chem. C 121, 22015-22024 (2017).

22. B. Huang=, P. Bai=, M. Neurock, and R. J. Davis, “Conversion of n-hexane and n-dodecane over H-ZSM-5, H-Y and Al-MCM-41 at supercritical conditions,” Appl. Catal. A 546, 149-158 (2017).

21. Y. G. Chung=, P. Bai=, M. Haranczyk, K. T. Leperi, P. Li, H. Zhang, T. C. Wang, T. Duerinck, F. You, J. T. Hupp, O. K. Farha, J. I. Siepmann, and R. Q. Snurr, “Computational screening of nanoporous materials for hexane and heptane isomer separation,” Chem. Mater. 29, 6315-6328 (2017).

20. N. Mittal, P. Bai, J. I. Siepmann, P. Daoutidis, and M. Tsapatsis, “Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis,” J. Membr. Sci. 540, 464-476 (2017).

19. R. Tiriolo, N. Rangnekar, H. Zhang, M. Shete, P. Bai, J. Nelson, E. Karapetrova, C. W. Macosko, J. I. Siepmann, E. Lamanna, A. Lavano, and M. Tsapatsis, “Sub-micrometer zeolite films on gold-coated silicon wafers with single-crystal-like dielectric constant and elastic modulus,” Adv. Funct. Mater. 27, 1700864 (2017).

18. M. Y. Jeon, D. Kim, P. Kumar, P. S. Lee, N. Rangnekar, P. Bai, M. Shete, B. Elyassi, H. S. Lee, K. Narasimharao, S. N. Basahel, S. Al-Thabaiti, W. Xu, H. J. Cho, E. O. Fetisov, R. Thyagarajan, R. F. DeJaco, W. Fan, K. A. Mkhoyan, J. I. Siepmann, and M. Tsapatsis, “Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets,” Nature 543, 690-694 (2017).

17. P. Bai and J. I. Siepmann, “Assessment and optimization of configurational-bias Monte Carlo particle swap strategies for simulations of water in the Gibbs ensemble,” J. Chem. Theory Comput. 13, 431-440 (2017).

16. P. Bai, E. Haldoupis, P. J. Dauenhauer, M. Tsapatsis, and J. I. Siepmann, “Understanding diffusion in hierarchical zeolites with house-of-cards nanosheets,” ACS Nano 10, 7612-7618 (2016).

15. N. Mittal, P. Bai, A. Kelloway, J. I. Siepmann, P. Daoutidis, and M. Tsapatsis, “A mathematical model for zeolite membrane module performance and its use for techno-economic evaluation of improved energy efficiency hybrid membrane-distillation processes for butane isomer separations,” J. Membr. Sci. 520, 434-449 (2016).

14. R. F. Dejaco, P. Bai, M. Tsapatsis, and J. I. Siepmann, “Adsorptive separation of 1-butanol from aqueous solutions using MFI-and FER-Type zeolite frameworks: A Monte Carlo study,” Langmuir 32, 2093-2101 (2016).

13. M. Dinpajooh=, P. Bai=, D. A. Allan, and J. I. Siepmann, “Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations,” J. Chem. Phys. 143, 114113 (2015).

12. E. Haldoupis, J. Borycz, H. Shi, K. D. Vogiatzis, P. Bai, W. L. Queen, L. Gagliardi, and J. I. Siepmann, “Ab initio derived force fields for predicting CO2 adsorption and accessibility of metal sites in the metal-organic frameworks M-MOF-74 (M = Mn, Co, Ni, Cu),” J. Phys. Chem. C 119, 16058-16071 (2015).

11. P. Bai, M. Y. Jeon, L. Ren, C. Knight, M. W. Deem, M. Tsapatsis, and J. I. Siepmann, “Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling,” Nature Commun. 6, 5912 (2015).

10. C. H. Wang, P. Bai, J. I. Siepmann, and A. E. Clark, “Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation,” J. Phys. Chem. C 118, 19723-19732 (2014).

9. P. Bai, D. H. Olson, M. Tsapatsis, and J. I. Siepmann, “Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets,” ChemPhysChem 15, 2225-2229 (2014).

8. S. J. Keasler, P. Bai, M. Tsapatsis, and J. I. Siepmann, “Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers,” Fluid Phase Equilib. 362, 118-124 (2014).

7. J. Friedrich, H. Yu, H. R. Leverentz, P. Bai, J. I. Siepmann, and D. G. Truhlar, “Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and pairwise additive approximations,” J. Phys. Chem. Lett. 5, 666-670 (2014).

6. P. Bai, P. Ghosh, J. C. Sung, D. Kohen, J. I. Siepmann, and R. Q. Snurr, “A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704,” Fluid Phase Equilib. 366, 146-151 (2014).

5. P. Bai, M. Tsapatsis, and J. I. Siepmann, “TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites,” J. Phys. Chem. C 117, 24375-24387 (2013).

4. P. Bai and J. I. Siepmann, “Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations,” Fluid Phase Equilib. 351, 1-6 (2013).

3. P. Bai, J. I. Siepmann, and M. W. Deem, “Adsorption of glucose into zeolite beta from aqueous solution,” AIChE J. 59, 3523-3529 (2013). (Inaugural Founders Tribute issue honoring Neal R. Amundson)

2. P. Bai, M. Tsapatsis, and J. I. Siepmann, “Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: Isotherms, structural analysis, and assessment of ideal adsorbed solution theory,” Langmuir 28, 15566-15576 (2012).

1. P. Bai and J. I. Siepmann, “Gibbs ensemble Monte Carlo simulations for the liquid-liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report,” Fluid Phase Equilib. 310, 11-18 (2011).