See Google Scholar. Asterisk (*) denotes corresponding authors. Ampersand (&) denotes equal contribution.
2024
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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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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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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
2023
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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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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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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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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
2021
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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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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
2020
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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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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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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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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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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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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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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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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
2019
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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
2018
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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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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
2016
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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
2015
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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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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
