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F. Formalik, K. Shi, F. Joodaki, X. J. Wang, R. Q. Snurr, “Exploring the Structural, Dynamic, and Functional Properties of Metal-Organic Frameworks through Molecular Modeling ”, Adv. Funct. Mater. , 2308130-2308130 (2023). R. Wang, K. Shi, J. Liu, R. Q. Snurr, J. T. Hupp, “Water-Accelerated Transport: Vapor-Phase Nerve Agent Simulant Delivery within a Catalytic Zirconium Metal–Organic Framework as a Function of Relative Humidity ”, J. Am. Chem. Soc. 145 , 13979-13988 (2023). N. S. Bobbitt, K. Shi, B. J. Bucior, H. Chen, N. Tracy-Amoroso, Z. Li, Y. Z. S. Sun, J. H. Merlin, J. I. Siepmann, D. W. Siderius, R. Q. Snurr, “MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials ”, J. Chem. Eng. Data 68 , 483-498 (2023). K. Shi, Z. Li, D. M. Anstine, D. Tang, C. M. Colina, D. S. Sholl, J. I. Siepmann, R. Q. Snurr, “Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials ”, J. Chem. Theory Comput. 19 , 4568-4583 (2023). K. Shi, E. R. Smith, E. E. Santiso, K. E. Gubbins, “A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges ”, J. Chem. Phys. 158 , 040901 (2023). K. Shi, E. E. Santiso, K. E. Gubbins, “Can we define a unique microscopic pressure in inhomogeneous fluids? ”, J. Chem. Phys. 154 , 084502 (2021). C. Cutright, Z. Brotherton, L. Alexander, J. Harris, K. Shi, S. Khan, J. Genzer, S. Menegatti, “Packing density, homogeneity, and regularity: Quantitative correlations between topology and thermoresponsive morphology of PNIPAM-co-PAA microgel coatings ”, Appl. Surf. Sci. 508 , 145129 (2020). Z. Dai, D. T. Lee, K. Shi, S. Wang, H. F. Barton, J. Zhu, J. Yan, Q. Ke, G. N. Parsons, “Fabrication of a freestanding metal organic framework predominant hollow fiber mat and its potential applications in gas separation and catalysis ”, Journal of Materials Chemistry A 8 , 3803-3813 (2020). Y. Long, J. C. Palmer, B. Coasne, K. Shi, M. Sliwinska-Bartkowiak, K. E. Gubbins, “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 ”, Phys. Chem. Chem. Phys. 22 , 9826-9830 (2020). K. Shi, E. E. Santiso, K. E. Gubbins, “Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces ”, Langmuir 36 , 1822-1838 (2020). J. D. Schneible, K. Shi, A. T. Young, S. Ramesh, N. F. He, C. E. Dowdey, J. M. Dubnansky, R. L. Libya, W. Gao, E. Santiso, M. Daniele, S. Menegatti, “Modified gaphene oxide (GO) particles in peptide hydrogels: a hybrid system enabling scheduled delivery of synergistic combinations of chemotherapeutics ”, J. Mat. Chem. B 8 , 3852-3868 (2020). S. Wang, K. Shi, A. Tripathi, U. Chakraborty, G. N. Parsons, S. A. Khan, “Designing Intrinsically Microporous Polymer (PIM-1) Microfibers with Tunable Morphology and Porosity via Controlling Solvent/Nonsolvent/Polymer Interactions ”, ACS Appl. Polym. Mater. 2 , 2434-2443 (2020). K. Shi, Y. Shen, E. E. Santiso, K. E. Gubbins, “Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube ”, J. Chem. Theory Comput. 16 , 5548-5561 (2020). P. M. de Hijes, K. Shi, E. G. Noya, E. E. Santiso, K. E. Gubbins, E. Sanz, C. Vega, “The Young-Laplace equation for a solid-liquid interface ”, J. Chem. Phys. 153 , 191102 (2020). K. Shi, E. E. Santiso, K. E. Gubbins, “Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid-Fluid Potentials for Adsorption on Heterogeneous Surfaces ”, Langmuir 35 , 5975-5986 (2019). K. Shi, K. Gu, Y. F. Shen, D. Srivastava, E. E. Santiso, K. E. Gubbins, “High-density equation of state for a two-dimensional Lennard-Jones solid ”, J. Chem. Phys. 148 , 174505 (2018). K. E. Gubbins, K. Gu, L. L. Huang, Y. Long, J. M. Mansell, E. E. Santiso, K. Shi, M. Sliwinska-Bartkowiak, D. Srivastava, “Surface-Driven High-Pressure Processing ”, Engineering 4 , 311-320 (2018). Y. Xu, K. Shi, S. Zhao, X. Guo, J. Wang, “Block length determines the adsorption dynamics mode of triblock copolymers to a hydrophobic surface ”, Chem. Eng. Sci. 142 , 180-189 (2016). B. Zhan, K. Shi, Z. Dong, W. Lv, S. Zhao, X. Han, H. Wang, H. Liu, “Coarse-Grained Simulation of Polycation/DNA-Like Complexes: Role of Neutral Block ”, Mol. Pharm. 12 , 2834-2844 (2015). K. Shi, C. Lian, Z. Bai, S. Zhao, H. Liu, “Dissipative particle dynamics study of the water/benzene/caprolactam system in the absence or presence of non-ionic surfactants ”, Chem. Eng. Sci. 122 , 185-196 (2015).