Peng Bai

University of Massachusetts Amherst — United States

Chemistry · Physical Sciences

26h-index3.2kcitations80works3.62yr avg
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Research Topics

Zeolite Catalysis and Synthesis(24), Process Optimization and Integration(18), Phase Equilibria and Thermodynamics(16), Advanced Control Systems Optimization(11), Mesoporous Materials and Catalysis(10)

Publications80 total

Computational Investigation of the Effect of Nitrogen Dopants and Oxygen Vacancies on the Energetics of Lithium Lanthanum Titanates
The Journal of Physical Chemistry C·2025
Machine Learning-Based Predictions of Henry Coefficients for Long-Chain Alkanes in One-Dimensional Zeolites: Application to Hydroisomerization
The Journal of Physical Chemistry C·2025Open Access
Implementation of energy and force grids in molecular simulations of porous materials
Molecular Physics·2025Open Access
Computational Investigation of the Effect of Nitrogen Dopants and Oxygen Vacancies on the Energetics of Lithium Lanthanum Titanates
2025Open Access
Representation Learning for Long-Chain Hydrocarbon Adsorption in Zeolites
2025Open Access
Modeling ethanol/water adsorption in all-silica zeolites using the real adsorbed solution theory
The Journal of Chemical Physics·2025· 2 citedOpen Access
Representation learning for long-chain hydrocarbon adsorption in zeolites
Journal of Materials Chemistry A·2025
Probing Electrocatalytic Synergy in Graphene/MoS<sub>2</sub>/Nickel Networks for Water Splitting through a Combined Experimental and Theoretical Lens
ACS Applied Materials & Interfaces·2024· 12 cited
Mesoporous Single Atom-Cluster Fe–N/C Oxygen Evolution Electrocatalysts Synthesized with Bottlebrush Block Copolymer-Templated Rapid Thermal Annealing
ACS Applied Materials & Interfaces·2024· 15 cited
Fluorinated polymer zwitterions on gold nanoparticles: patterned catalyst surfaces guide interfacial transport and electrochemical CO<sub>2</sub> reduction
Nanoscale·2024· 6 citedOpen Access
Temperature-dependent Li-ion transport in lithium lanthanum titanate electrolytes
Chemical Communications·2024· 5 cited
(Invited) Computational Predictions of Site-Dependent Reactivities for Complex Reactions in Confinement
ECS Meeting Abstracts·2023
Mechanistic study of heterogeneous propene metathesis on WOx/SiO2 catalysts
Journal of Catalysis·2023· 10 citedOpen Access
Computational Studies of the Effect of Nitrogen Dopants and Oxygen Vacancies on Li<sup>+</sup> Conduction in Lithium Lanthanum Titanate Electrolytes
ECS Meeting Abstracts·2023· 1 cited
Why surface hydrophobicity promotes CO<sub>2</sub> electroreduction: a case study of hydrophobic polymer <i>N</i>-heterocyclic carbenes
Chemical Science·2023· 26 citedOpen Access
ZeoNet: 3D convolutional neural networks for predicting adsorption in nanoporous zeolites
Journal of Materials Chemistry A·2023· 9 citedOpen Access
Computational Investigation of Site-Dependent Activation Barriers of Zeolite-Catalyzed Protolytic Cracking Reactions
ACS Catalysis·2022· 5 cited
Metathesis, molecular redistribution of alkanes, and the chemical upgrading of low-density polyethylene
Applied Catalysis B: Environmental·2022· 32 citedOpen Access
Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations
Journal of Applied Physics·2022· 5 citedOpen Access
Innovations Toward the Valorization of Plastics Waste
Annual Review of Materials Research·2022· 54 citedOpen Access
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Frequent Co-authors

J. Ilja Siepmann(22), Michael Tsapatsis(11), Matthew Neurock(6), Wei Fan(4), Paul J. Dauenhauer(3), Mi Young Jeon(2), Neel Rangnekar(2), Meera Shete(2), Hong Je Cho(2), Robert F. DeJaco(2), Max A. Mellmer(2), Chotitath Sanpitakseree(2), Benginur Demir(2), Kaiwen Ma(2), James A. Dumesic(2), Dionisios G. Vlachos(2), Limin Ren(2), Michael W. Deem(2), Guangzhong Li(2), Emmanuel Haldoupis(2)