Peng Bai
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Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets
MY Jeon, D Kim, P Kumar, PS Lee, N Rangnekar, P Bai, M Shete, ...
Nature 543 (7647), 690-694, 2017
Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds
MA Mellmer, C Sanpitakseree, B Demir, P Bai, K Ma, M Neurock, ...
Nature Catalysis 1 (3), 199-207, 2018
Electrochemically Driven, Ni-Catalyzed Aryl Amination: Scope, Mechanism, and Applications
Y Kawamata, JC Vantourout, DP Hickey, P Bai, L Chen, Q Hou, W Qiao, ...
Journal of the American Chemical Society 141 (15), 6392-6402, 2019
TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites
P Bai, M Tsapatsis, JI Siepmann
The Journal of Physical Chemistry C 117 (46), 24375-24387, 2013
Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling
P Bai, MY Jeon, L Ren, C Knight, MW Deem, M Tsapatsis, JI Siepmann
Nature Communications 6, 5912, 2015
Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: isotherms, structural analysis, and assessment of ideal adsorbed solution theory
P Bai, M Tsapatsis, JI Siepmann
Langmuir 28 (44), 15566-15576, 2012
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)
E Haldoupis, J Borycz, H Shi, KD Vogiatzis, P Bai, WL Queen, L Gagliardi, ...
The Journal of Physical Chemistry C 119 (28), 16058-16071, 2015
Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and …
J Friedrich, H Yu, HR Leverentz, P Bai, JI Siepmann, DG Truhlar
The Journal of Physical Chemistry Letters 5 (4), 666-670, 2014
Effects of chloride ions in acid-catalyzed biomass dehydration reactions in polar aprotic solvents
MA Mellmer, C Sanpitakseree, B Demir, K Ma, WA Elliott, P Bai, ...
Nature communications 10 (1), 1-10, 2019
Adsorption of glucose into zeolite beta from aqueous solution
P Bai, JI Siepmann, MW Deem
AIChE Journal 59 (9), 3523-3529, 2013
Deconstructing hydrogen-bond networks in confined nanoporous materials: implications for alcohol–water separation
CH Wang, P Bai, JI Siepmann, AE Clark
The Journal of Physical Chemistry C 118 (34), 19723-19732, 2014
Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations
M Dinpajooh, P Bai (equal contribution), DA Allan, JI Siepmann
The Journal of Chemical Physics 143 (11), 114113, 2015
Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation
YG Chung, P Bai (equal contribution), M Haranczyk, KT Leperi, P Li, ...
Chemistry of Materials 29 (15), 6315-6328, 2017
Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets
P Bai, E Haldoupis, PJ Dauenhauer, M Tsapatsis, JI Siepmann
ACS Nano 10 (8), 7612–7618, 2016
Understanding solvent effects on adsorption and protonation in porous catalysts
NS Gould, S Li, HJ Cho, H Landfield, S Caratzoulas, D Vlachos, P Bai, ...
Nature communications 11 (1), 1-13, 2020
Adsorptive separation of 1-butanol from aqueous solutions using MFI-and FER-type zeolite frameworks: a Monte Carlo study
RF DeJaco, P Bai, M Tsapatsis, JI Siepmann
Langmuir 32 (8), 2093-2101, 2016
Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets
P Bai, DH Olson, M Tsapatsis, JI Siepmann
ChemPhysChem 15 (11), 2014
Assessment and optimization of configurational-bias Monte Carlo particle swap strategies for simulations of water in the Gibbs ensemble
P Bai, JI Siepmann
Journal of Chemical Theory and Computation 13 (2), 431–440, 2017
Gibbs ensemble Monte Carlo simulations for the liquid–liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report
P Bai, JI Siepmann
Fluid phase equilibria 310 (1-2), 11-18, 2011
Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction
J Medina-Ramos, W Zhang, K Yoon, P Bai, A Chemburkar, W Tang, A Atifi, ...
Chemistry of Materials 30 (7), 2362-2373, 2018
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