Publications

See Google Scholar. * corresponding authors; & equal contribution; ^ the Shi group’s member.

2026

  1. JCTC
    PoroNet: An Intrinsically Interpretable Pore Graph Neural Network for Resolving Pore-Level Adsorption in Metal–Organic Frameworks
    Chao Zheng^, Arun Gopalan^, and Kaihang Shi*
    Journal of Chemical Theory and Computation, 2026
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  2. JPCC
    Diffusion and Adsorption of 2‑Methylpentane and 3‑Methylpentane in MFI-Type Zeolite Crystals
    Patricia Seidel&, Kaihang Shi&, Christian Chmelik*, Michael Goepel, Roger Gläser, Randall Q Snurr, and Jörg Kärger
    The Journal of Physical Chemistry C, 2026
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  3. JPCL
    Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation
    Pablo Montero de Hijes&, Kaihang Shi&*, Carlos Vega, and Christoph Dellago*
    The Journal of Physical Chemistry Letters, 2026
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  4. JPCC
    Machine Learning Interatomic Potentials for Modeling Framework Flexibility and Water Uptake in NbOFFIVE-1-Ni Metal-Organic Framework
    Xijun Wang, Xiaoliang Wang, Xiaoyi Zhang, Zhao Li, Jiayang Liu, Faramarz Joodaki, Kaihang Shi, Filip Formalik, Omar K Farha, Daniela Kohen, and Randall Q Snurr*
    The Journal of Physical Chemistry C, 2026
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2025

  1. Sci. Adv.
    Sabatier principle in designing CO2-philic but blocking membranes
    Leiqing Hu, Asha Jyothi Gottipalli^, Gengyi Zhang, Kieran Fung, Thien Tran, Narjes Esmaeili, Peihong Zhang, Yifu Ding, Kaihang Shi, and Haiqing Lin*
    Science Advances, 2025
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2024

  1. ACS Cat.
    Computational Chemistry and Machine Learning-Assisted Screening of Supported Amorphous Metal Oxide Nanoclusters for Methane Activation
    Xijun Wang, Kaihang Shi, Anyang Peng, and Randall Q Snurr*
    ACS Catalysis, 2024
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  2. JCTC
    Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials
    Zhao Li*, Kaihang Shi, David Dubbeldam, Mark Dewing, Christopher Knight, Álvaro Vázquez-Mayagoitia*, and Randall Q Snurr*
    Journal of Chemical Theory and Computation, 2024
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  3. ACS AMI
    Measuring Mass Transfer of n-Hexane and 2-Chloroethyl Ethyl Sulfide in Sorbent/Polymer Fiber Composites Using a Volumetric Adsorption Apparatus
    Florencia A Son&, Kaihang Shi&*, Randall Q Snurr*, and Omar K Farha*
    ACS Applied Materials & Interfaces, 2024
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  4. EES Cat.
    Probing the Structure–Property Relationships of Supported Copper Oxide Nanoclusters for Methane Activation
    Xijun Wang, Kaihang Shi, Anyang Peng, and Randall Q Snurr*
    EES Catalysis, 2024
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2023

  1. AFM
    Exploring the Structural, Dynamic, and Functional Properties of Metal-Organic Frameworks through Molecular Modeling
    Filip Formalik, Kaihang Shi, Faramarz Joodaki, Xijun Wang, and Randall Q. Snurr*
    Advanced Functional Materials, 2023
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  2. JACS
    Water-Accelerated Transport: Vapor-Phase Nerve Agent Simulant Delivery within a Catalytic Zirconium Metal–Organic Framework as a Function of Relative Humidity
    Rui Wang&, Kaihang Shi&, Jian Liu, Randall Q. Snurr*, and Joseph T. Hupp*
    Journal of the American Chemical Society, 2023
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  3. JCP
    A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
    Kaihang Shi*, Edward R. Smith*, Erik E. Santiso, and Keith E. Gubbins*
    The Journal of Chemical Physics, 2023
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  4. JCTC
    Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials
    Kaihang Shi, Zhao Li, Dylan M Anstine, Dai Tang, Coray M. Colina, David S. Sholl, J. Ilja Siepmann, and Randall Q. Snurr*
    Journal of Chemical Theory and Computation, 2023
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  5. JCED
    MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials
    N. Scott Bobbitt, Kaihang Shi, Benjamin J Bucior, Haoyuan Chen, Nathaniel Tracy-Amoroso, Zhao Li, Yangzesheng Sun, Julia H. Merlin, J. Ilja Siepmann, Daniel W. Siderius, and Randall Q. Snurr*
    Journal of Chemical & Engineering Data, 2023
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2021

  1. JCP
    Can we define a unique microscopic pressure in inhomogeneous fluids?
    Kaihang Shi*, Erik E. Santiso*, and Keith E. Gubbins*
    The Journal of Chemical Physics, 2021
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  2. Book Chapter
    Current Advances in Characterization of Nano-porous Materials: Pore Size Distribution and Surface Area
    Kaihang Shi*, Erik E Santiso, and Keith E Gubbins
    In Porous Materials: Theory and Its Application for Environmental Remediation, 2021
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2020

  1. JCP
    The Young–Laplace equation for a solid–liquid interface
    Pablo Montero de Hijes, Kaihang Shi, Eva G Noya, Erik E. Santiso, Keith E. Gubbins, Eduardo Sanz, and Carlos Vega*
    The Journal of Chemical Physics, 2020
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  2. JCTC
    Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube
    Kaihang Shi*, Yifan Shen, Erik E. Santiso*, and Keith E. Gubbins*
    Journal of Chemical Theory and Computation, 2020
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  3. ACS APM
    Designing Intrinsically Microporous Polymer (PIM-1) Microfibers with Tunable Morphology and Porosity via Controlling Solvent/Nonsolvent/Polymer Interactions
    Siyao Wang, Kaihang Shi, Anurodh Tripathi, Ushno Chakraborty, Gregory N. Parsons*, and Saad A Khan*
    ACS Applied Polymer Materials, 2020
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  4. ASS
    Packing density, homogeneity, and regularity: Quantitative correlations between topology and thermoresponsive morphology of PNIPAM-co-PAA microgel coatings
    Camden Cutright, Zach Brotherton, Landon Alexander, Jacob Harris, Kaihang Shi, Saad Khan, Jan Genzer, and Stefano Menegatti*
    Applied Surface Science, 2020
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  5. Langmuir
    Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces
    Kaihang Shi, Erik E. Santiso*, and Keith E. Gubbins*
    Langmuir, 2020
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  6. JMCA
    Fabrication of a freestanding metal organic framework predominant hollow fiber mat and its potential applications in gas separation and catalysis
    Zijian Dai, Dennis T Lee, Kaihang Shi, Siyao Wang, Heather F Barton, Jie Zhu, Jiaqi Yan, Qinfei Ke*, and Gregory N Parsons*
    Journal of Materials Chemistry A, 2020
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  7. PCCP
    Reply to the ‘Comment on “Pressure enhancement in carbon nanopores: a major confinement effect”’ by D. van Dijk, Phys. Chem. Chem. Phys. , 2020, 22 , DOI: 10.1039/C9CP02890K
    Yun Long, Jeremy C Palmer*, Benoit Coasne*, Kaihang Shi, Małgorzata Śliwińska-Bartkowiak, and Keith E Gubbins*
    Physical Chemistry Chemical Physics, 2020
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  8. JMCB
    Modified gaphene oxide (GO) particles in peptide hydrogels: a hybrid system enabling scheduled delivery of synergistic combinations of chemotherapeutics
    John D Schneible, Kaihang Shi, Ashlyn T Young, Srivatsan Ramesh, Nanfei He, Clay E Dowdey, Jean Marie Dubnansky, Radina L Lilova, Wei Gao, Erik Santiso, Michael Daniele*, and Stefano Menegatti*
    Journal of Materials Chemistry B, 2020
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2019

  1. Langmuir
    Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces
    Kaihang Shi, Erik E. Santiso*, and Keith E. Gubbins*
    Langmuir, 2019
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2018

  1. Engineering
    Surface-Driven High-Pressure Processing
    Keith E Gubbins*, Kai Gu, Liangliang Huang*, Yun Long, J Matthew Mansell, Erik E Santiso*, Kaihang Shi, Małgorzata Śliwińska-Bartkowiak, and Deepti Srivastava
    Engineering, 2018
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  2. JCP
    High-density equation of state for a two-dimensional Lennard-Jones solid
    Kaihang Shi, Kai Gu, Yifan Shen, Deepti Srivastava, Erik E Santiso, and Keith E Gubbins*
    The Journal of Chemical Physics, 2018
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2016

  1. CES
    Block length determines the adsorption dynamics mode of triblock copolymers to a hydrophobic surface
    Yisheng Xu, Kaihang Shi, Shuangliang Zhao*, Xuhong Guo, and Jie Wang*
    Chemical Engineering Science, 2016
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2015

  1. Mol. Phar.
    Coarse-Grained Simulation of Polycation/DNA-Like Complexes: Role of Neutral Block
    Bicai Zhan, Kaihang Shi, Zhexi Dong, Wenjie Lv, Shuangliang Zhao*, Xia Han*, Hualin Wang, and Honglai Liu
    Molecular Pharmaceutics, 2015
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  2. CES
    Dissipative particle dynamics study of the water/benzene/caprolactam system in the absence or presence of non-ionic surfactants
    Kaihang Shi, Cheng Lian, Zhishan Bai, Shuangliang Zhao*, and Honglai Liu
    Chemical Engineering Science, 2015
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