Publications

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

2026

  1. ACS Energy Lett.
    Building a Physics-Aware AI Ecosystem for Solid-State Hydrogen Storage Materials
    Seong-hoon Jang, Yiwen Yao, Chuanyu Liu, Linda Zhang, Di Zhang, Xue Jia, Hung Ba Tran, Eric Jianfeng Cheng, Ryuhei Sato, Yusuke Ohashi, Toyoto Sato, Yusuke Hashimoto, Mark D Allendorf, Nongnuch Artrith, Marcello Baricco, Andreas Borgschulte, Darren P Broom, Ang Cao, Benjamin Wei Jie Chen, Lixin Chen, Ping Chen, Eun Seon Cho, Stefano Deledda, Zhao Ding, Martin Dornheim, Michael Felderhoff, Yaroslav Filinchuk, George E Froudakis, Mingxia Gao, Thomas Gennett, Zaiping Guo, Ikutaro Hamada, Jason Hattrick-Simpers, Bjørn C Hauback, Michael Hirscher, Torben R Jensen, Baohua Jia, Hyoung Seop Kim, Takahiro Kondo, Kentaro Kutsukake, Xiao-yan Li, Tongliang Liu, Piao Ma, Jianfeng Mao, Rana Mohtadi, Hyunchul Oh, Mark Paskevicius, Chris J Pickard, Astrid Pundt, Anibal J. Ramirez-Cuesta, Hiroyuki Saitoh, Kaihang Shi, Aloysius Soon, Chenghua Sun, Chris Wolverton, Hiroshi Yabu, Weijie Yang, Zhenpeng Yao, Xuebin Yu, Jianxin Zou, Shouyi Hu, Panpan Zhou, Xi Lin, Zhigang Hu, Zhenhao Zhou, Pengfei Ou, Jiayu Peng, Shin-ichi Orimo, and Hao Li
    ACS Energy Letters, 2026
    HTML PDF
  2. AM
    A Non‐Equilibrium Flame Aerosol Process to Create High‐Entropy MOFs
    Shuo Liu, Jiashun Liang, Mohd Ashhar Khan, Shaon Das, Jialu Li, Chao Zheng^, Sanjit Ghose, Dominik Wierzbicki, Qike Jiang, Kaiwen Chen, Christina T. Scalzo, Zhengxi Xuan, Sai Varun Karepakula, Yaoli Zhao, Kun Wang, Jinghua Guo, Baishakhi Mazumder, Wei Chen, Kaihang Shi, Gang Wu, Jeffrey J. Urban*, Mark T. Swihart*, and Chaochao Dun*
    Advanced Materials, 2026
    HTML PDF
  3. 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
    HTML PDF Code
  4. 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
    HTML PDF Code
  5. 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
    HTML PDF Code
  6. 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
    HTML PDF

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
    HTML PDF Code

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
    HTML PDF
  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
    HTML PDF Code
  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
    HTML PDF Code
  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
    HTML PDF

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
    HTML PDF
  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
    HTML PDF Code
  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
    HTML PDF
  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
    HTML PDF Code
  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
    HTML PDF Code Website

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
    HTML PDF Code
  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
    HTML PDF

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
    HTML PDF Code
  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
    HTML PDF Code
  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
    HTML PDF Code
  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
    HTML PDF
  5. Langmuir
    Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces
    Kaihang Shi, Erik E. Santiso*, and Keith E. Gubbins*
    Langmuir, 2020
    HTML PDF Code
  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
    HTML PDF Code
  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
    HTML PDF
  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
    HTML PDF

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
    HTML PDF Code

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
    HTML PDF
  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
    HTML PDF

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
    HTML PDF

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
    HTML PDF
  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
    HTML PDF