Kaihang Shi
PhD
Research Topics
Quantum Chemical Modeling; Molecular Simulation and Multiscale Modeling; AI/Machine Learning for Chemical and Material Research; Biological Transport and Systems Modeling
Journal Publications
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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).