Fellow, Membrane Science and Technology Consortium, Singapore. 2015-present Professor, National University of Singapore. 2022-present Associate Professor, National University of Singapore. 2012-2021 Assistant Professor, National University of Singapore. 2006-2011 Research Scientist, University of Delaware, USA. 2002-2005 Research Assistant Professor, University of South Carolina, USA. 2000-2001 Research Associate, University of California at Berkeley, USA. 1998-1999 PhD (Chem. Eng.) East China Univ. of Sci. and Tech. 1998 BEng (Chem. Eng.) East China Univ. of Sci. and Tech. 1994

Our research is primarily focused on computational materials modeling, with a current emphasis on nanoporous and polymeric materials, geared towards addressing a range of engineering applications in the domains of energy, environmental sustainability, and pharmaceuticals. These applications include carbon capture and conversion, water treatment, and solvent recovery. The overarching objective of our research is to offer mechanistic insights at a microscopic scale, starting from fundamental building blocks, in order to gain a deeper understanding of key physical and chemical processes. This approach aims to bridge the divide between physical sciences and engineering applications, ultimately facilitating the rational design of novel materials tailored for engineering purposes. The research operates at the intersection of multiple disciplines, including materials science, chemistry, physics, and engineering.

A Systematic Approach for Incorporating Structural Flexibility in High-Throughput Computational Screening of Metal-Organic Frameworks for Xylene Separation S. A. Mohamed, R. Zheng, N. X. Zhu, D. Zhao, J. W. Jiang* Journal of the American Chemical Society, 147, 12251 (2025) How is CO2 hydrogenated to ethanol on metal-organic framework HKUST-1? Microscopic insights from density-functional theory calculations B. K. Zhang, J. W. Jiang* Journal of Materials Chemistry A, 13, 9064 (2025) Microscopic Insights into Catalytic Activity-Stability Trade-off on Copper Nanoclusters for CO2 Hydrogenation to HCOOH Z. Ye, K. Yang, K. H. Lim, S. Kawi*, J. W. Jiang* Journal of Physical Chemistry A, 129, 2247 (2025) MOF-KAN: Kolmogorov-Arnold Networks for Digital Discovery of Metal-Organic Frameworks X. Y. Wu, X. Y. Song, Y. F. Yue, R. Zheng, J. W. Jiang* Journal of Physical Chemistry Letters, 16, 2452 (2025) Leveraging Cross-Diversity Machine Learning to Unveil MetalOrganic Frameworks with Open Copper Sites for Biogas Upgradin X. Y. Wu, R. Zheng, J. W. Jiang* Journal of Chemical Theory and Computation, 21, 900 (2025) Toward a Generalizable Machine-Learned Potential for Metal-Organic Frameworks Y. Yue, S. A. Mohamed, N. D. Loh,* J. W. Jiang* ACS Nano, 19, 933 (2025) Molecular Design of Positively Charged 3D Covalent-Organic Framework Membranes for Li+/Mg2+ Separation B. H. Lyu, J. W. Jiang,* Z. Y. Jiang* Small Methods, 9, 2401537 (2025) Accurate and Interpretable Machine Learning with Pore+ Descriptors for Iodide Capture in Metal-Organic Frameworks X. Y. Wu, X. Song, L. Chen,* C. Yu, L. Zhao, M. Zuo, C. Li, H. Choi, J. W. Jiang,* L. Ding* Separation and Purification Technology, 360, 130933 (2025) Direct Contact TSA Cycle Based on a Hydrophobic MOF Sorbent for Post-combustion CO2 Capture from Wet Flue Gas S. Peh, D. H. Zhao, J. W. Jiang, S. Farooq,* D. Zhao* Chemical Engineering Science, 301, 120744 (2025) Single-crystalline framework superlattices of metal halides with tunable chiroptical properties W. Zhang, H. Jiang, Y. Liu, Y. Hu, A. S. Palakkal, Y. Zhou, M. Sun, E. Du, W. Gong, Q. Zhang, J. W. Jiang, J. Dong, Y. Liu, D. Li, Y. Zhu,* Y. Cui,* X. Duan* Nature, 638, 418 (2025) Nanoscopic Insights into the Collapse of Metal-Organic Frameworks During Solvent Evacuation: Molecular Simulation Investigation S. A. Mohamed, J. W. Jiang* Nano Letters, 24, 13431 (2024) Precision-Engineered Metal-Organic Frameworks: Fine-Tuning Reverse Topological Structure Prediction and Design X. Y. Wu, J. W. Jiang* Chemical Science, 15, 16467 (2024) Accelerating Discovery of Mechanically Stable Metal-Organic Frameworks for Vinylidene Fluoride Storage by Active Learning Y. F. Yue, A. S. Palakkal, S. A. Mohamed, J. W. Jiang* ACS Applied Materials & Interfaces, 16, 58754 (2024) Exploiting Metal-Organic Frameworks for Vinylidene Fluoride Adsorption: From Force Field Development, Computational Screening to Machine Learning A. S. Palakkal, Y. F. Yue, S. A. Mohamed, J. W. Jiang* Environmental Science & Technology, 58, 16465 (2024) Hydrostable Fluorinated Metal-Organic Frameworks for CO2 Capture from a Wet Flue Gas: Multiscale Computational Screening A. S. Palakkal, S. A. Mohamed, J. W. Jiang* Chem & Bio Engineering, 1, 970 (2024) Electric field-driven assembly of (110) oriented metal-organic framework ZIF-8 monolayer with high hydrogen selectivity C. Jin, S. Liu, R. Zheng, Y. Li, X. Chen, J. Caro, J. W. Jiang*, A. S. Huang* Chemical Engineering Journal, 498, 155773 (2024) Accelerating Discovery of Water-Stable Metal-Organic Frameworks by Machine Learning Z. M. Zhang, F. Pan, S. A. Mohamed, C. Ji, K. Zhang, J. W. Jiang,* Z. Y. Jiang* Small, 20, 2405087 (2024) Electrostatic Repulsion Facilitated Ion Transport in Covalent-Organic Framework Membranes B. H. Lyu, J. W. Jiang,* Z. Y. Jiang* Small, 20, 2402822 (2024) Classifying and Predicting Thermal Expansion Properties of Metal-Organic Frameworks: A Data-Driven Approach Y. Yue, S. A. Mohamed, J. W. Jiang* Journal of Chemical Information and Modeling, 64, 4966 (2024) Molecular Design of Polyimides of Intrinsic Microporosity for Biofuel Purification R. F. Shi, M. Wang, S. L. Zhao,* J. W. Jiang* Journal of Membrane Science, 703, 122828 (2024) Accelerating Discovery of Polyimides with Intrinsic Microporosity for Membrane-Based Gas Separation: Synergizing Physics-Informed Performance Metrics and Active Learning M. Wang, J. W. Jiang* Advanced Functional Materials, 34, 2314683 (2024) Ethylene dimerization, isomerization and trimerization: mechanistic insights into competing pathways on metal-organic framework supported metal hydrides K. Hashem, K. W. Yang, R. Krishna, Y. G. Zhang, J. W. Jiang* ChemCatChem, 16, e202400906 (2024) Computational Design of Metal Hydrides on a Defective Metal-Organic Framework HKUST-1 for Ethylene Dimerization K. Hashem, R. Krishna, K. W. Yang, A. Bai, Y. G. Zhang, J. W. Jiang*Physical Chemistry Chemical Physics, 26, 7109 (2024) Mo2B2O2 MBene for Efficient Electrochemical CO Reduction to C2 Chemicals: Computational Exploration B. K. Zhang, J. W. Jiang* Energy & Environmental Materials, 7, e12738 (2024) Chiral Covalent Organic Cages: Structural Isomerism and Enantioselective Catalysis K. Wang, X. Tang, B. Anjali, J. Dong, J. W. Jiang,* Y. Liu*, Y. Cui* Journal of the American Chemical Society, 146, 6638 (2024) Competition between CH4 hydrate formation and phase separation in a wetted metal-organic framework MIL-101 at moderate subcooling: molecular insights into CH4 storage Z. He, J. W. Jiang, G. Jiang, F. Ning* Journal of Materials Chemistry A, 12, 4447 (2024) Bioinspired Humic Acid-based Membranes for Water Desalination: Mechanistic Insights from Molecular Dynamics Simulations X. Song,* H. Liu, J. Hu, Y. Sun, M. Huang, J. Lin, T. Li, S. L. Zhao,* H. L. Liu, J. W. Jiang*Desalination, 571, 117092 (2024) Manipulation of Cationic Group Density in COF Membranes for Efficient Anion Transport K. Yan, B. Lyu, C. Fan, Y. Yang, X. Wang, B. Shi, J. W. Jiang, H. Wu,* Z. Jiang* Journal of the American Chemical Society, 145, 27984 (2023) Machine Learning-Assisted Design of Thin-Film Composite Membranes for Solvent Recovery M. Wang, G. M. Shi, D. H. Zhao, X. Liu, J. W. Jiang* Environmental Science & Technology, 57, 15914 (2023) Integrating Stability Metrics with High-Throughput Computational Screening of Metal-Organic Frameworks for CO2 Capture S. A. Mohamed, D. H. Zhao, J. W. Jiang* Communications Materials, 4, 79 (2023) Metal-Organic Frameworks for Water Harvesting: Machine Learning-Based Prediction and Rapid Screening Z. M. Zhang, H. J. Tang, M. Wang, B. H. Lyu, Z. Y. Jiang,* J. W. Jiang* ACS Sustainable Chemistry & Engineering, 11, 8148 (2023) Multisite Porphyrinic Metal-Organic Frameworks for Biomass Valorisation: Computational Design and Mechanistic Investigation R. Krishna, K. W. Yang, J. W. Jiang* ACS Sustainable Chemistry & Engineering, 11, 7526 (2023) Synergizing Machine Learning, Molecular Simulation and Experiment to Develop Polymer Membranes for Solvent Recovery Q. S. Xu, J. Gao, F. Feng, T. S. Chung, J. W. Jiang* Journal of Membrane Science, 678, 121678 (2023) Designing Nanofluidic Diode from a Hybrid-Bilayer Covalent Organic Framework: Molecular Simulation Investigation M. Wang, J. W. Jiang* Small, 19, 2206382 (2023) Rational Design of Metal-Alkoxide-Functionalized Metal-Organic Frameworks for Synergistic Dual Activation of CH4 and CO2 toward Acetic Acid Synthesis K. W. Yang, J. W. Jiang* ACS Applied Materials & Interfaces, 14, 52979 (2022) Active learning boosted computational discovery of covalent organic frameworks for ultrahigh CH4 storage H. J. Tang, J. W. Jiang* AIChE Journal, 68, e17856 (2022) Molecular Design of Covalent-Organic Framework Membranes for Li+/Mg2+ Separation: Significant Charge Effect B. H. Lyu, M. Wang, J. W. Jiang,* Z. Y. Jiang* Journal of Membrane Science, 662, 120976 (2022) Fast water transport and molecular sieving through ultrathin ordered conjugated-polymer-framework membranes J. Shen, Y. Cai, C. Zhang, W. Wei, C. Chen, L. Liu, K. Yang, Y. Ma, Y. Wang, C. C. Tseng, J. H. Fu., X. Dong, J. Li, X. X. Zhang, L. J. Li, J. W. Jiang,* I. Pinnau,* V. Tung,* Y. Han* Nature Materials, 21, 1183-1190 (2022) Highly Efficient CO2 Conversion on a Robust Metal-Organic Framework Cu(I)-MFU-4l: Prediction and Mechanistic Understanding from DFT Calculations K. W. Yang, J. W. Jiang* Journal of CO2 Utilization, 63, 102148 (2022) Metallated porphyrinic metal-organic frameworks for CO2 conversion to HCOOH: a computational screening and mechanistic study R. Krishna, K. W. Yang, K. Hashem, J. W. Jiang* Molecular Catalysis, 527, 112407 (2022) Multilayered Graphene Oxide Membranes for Bioethanol Purification: Microscopic Insight from Molecular Simulation M. Wang, J. W. Jiang* Journal of Membrane Science, 660, 120888 (2022) Microscopic Insight into Anion Conduction in Covalent-Organic Framework Membranes: A Molecular Simulation Study B. H. Lyu, M. Wang, Z. Y. Jiang,* J. W. Jiang* Journal of Membrane Science, 658, 120754 (2022) Accelerating Discovery of High Fractional Free Volume Polymers from a Data-Driven Approach M. Wang, J. W. Jiang* ACS Applied Materials & Interfaces, 14, 31203 (2022) Machine Learning-Enabled Prediction and High-Throughput Screening of Polymer Membranes for Pervaporation Separation M. Wang, Q. S. Xu, H. J. Tang, J. W. Jiang* ACS Applied Materials & Interfaces, 14, 8427 (2022) Growing Single Crystals of Two-Dimensional Covalent Organic Frameworks: From an Intermediate Tracing Study C. Kang, K. W. Yang, Z. Zhang. A. K. Usadi, D. C. Calabro, L. S. Baugh, Y. Wang. J. W. Jiang. X. Zou, Z. Huang,* D. Zhao* Nature Communications, 13, 1370 (2022) Significantly Enhanced Biological Imaging via Aggregation-Induced Emission (AIE)-Active Porous Organic Cages J. Q. Dong*, Y. Pan, K. W. Yang, Y. D. Yuan, V. Wee, S. Xu, Y. Wang, J. W. Jiang*, B. Liu*, D. Zhao* ACS Nano, 16, 2355 (2022) Free-standing Homochiral 2D Monolayers by Exfoliation of Molecular Crystals J. Q. Dong, L. Liu, C. Tan, Q. Xu, J. Zhang, Z. Qiao, D. Chu, Y. Liu, Q. Zhang, J. W. Jiang, Y. Han,* A. P. Davis,* Y. Cui* Nature, 602, 606 (2022) Membrane Fouling: Microscopic Insights into the Effects of Surface Chemistry and Roughness M. Wang, J. Wang, J. W. Jiang* Advanced Theory And Simulations, 5, 2100395 (2022) Transforming CO2 into Methanol with N-Heterocyclic Carbene-Stabilized Coinage Metal Hydrides Immobilized in a Metal Organic Framework UiO-68 K. W. Yang, J. W. Jiang* ACS Applied Materials & Interfaces, 13, 58723 (2021) Rapid screening of metal-organic frameworks for propane/propylene separation by synergizing molecular simulation and machine learning H. J. Tang, Q. S. Xu, M. Wang, J. W. Jiang* ACS Applied Materials & Interfaces, 13, 53454 (2021) Molecular simulation study on molecularly mixed porous organic cage/polymer composite membranes for water desalination and solvent recovery W. Wei, M. Wang, J. W. Jiang* ACS Applied Nano Materials, 4, 10378 (2021) Hydrogen adsorption in metal-organic framework MIL-101(Cr): Adsorbate densities and enthalpies from sorption, neutron scattering, in-situ X-ray diffraction, calorimetry and molecular simulations N. Bimbo,* K. Zhang, H. Aggarwal, T. Mays, J. W. Jiang, L. Barbour, V. Ting* ACS Applied Energy Materials, 4, 7839 (2021) Highly porous nanofiber-supported monolayer graphene membranes for ultrafast organic solvent nanofiltration L. Shen, Q. Shi, S. Zhang, J. Gao, D. C. Cheng, M. Yi, R. Song, L. Wang, J. W. Jiang, R. Karnik, S. Zhang* Science Advances, 7, eabg6263 (2021) Highly Selective CO2 Conversion to Methanol in a Bi-Functional Zeolite Catalytic Membrane Reactor W. Yue, Y. Li, W. Wei, J. W. Jiang,* J. Caro, A. Huang* Angewandte Chemie International Edition, 60, 18289 (2021) In silico screening and design strategies of ethane-selective metal-organic frameworks for ethane/ethylene separation H. J. Tang, J. W. Jiang* AIChE Journal, 67, e17025 (2021) Metal-Organic Frameworks for Xylene Separation: From Computational Screening to Machine Learning Z. Qiao, Y. Yan, Y. Tang, H. Liang, J. W. Jiang* Journal of Physical Chemistry C, 125, 7839-7848 (2021) Crystalline C C and C-C Bond-Linked Chiral Covalent Organic Frameworks C. Yuan, S. Fu, K. W. Yang, B. Hou, Y. Liu,* J. W. Jiang, Y. Cui* Journal of the American Chemical Society, 143, 369-381 (2021) Highly Stable Zr(IV)-Based Metal-Organic Frameworks for Chiral Separation in Reversed-Phase Liquid Chromatography H. Jiang, K. W. Yang, X. Zhao, W. Zhang, Y. Liu,* J. W. Jiang,* Y. Cui* Journal of the American Chemical Society, 143, 390-398 (2021) Confinement-Driven Enantioselectivity in 3D Porous Chiral Covalent Organic Frameworks B. Hou, S. Yang, K. W. Yang, X. Han, X. Tang, Y. Liu*, J. W. Jiang*, Y. Cui* Angewandte Chemie International Edition, 60, 6086 (2021) Topological Strain-Induced Regioselective Linker Elimination in a Chiral Zr(IV)-Based Metal-Organic Framework W. Gong, W. Zhang, F. S. Son, K. W. Yang, Z. Chen, X. Chen, J. W. Jiang, Y. Liu*, O. K. Farha,* Y. Cui* Chem, 7, 190 (2021) Computational design of a metal-based frustrated Lewis pair on defective UiO-66 for CO2 hydrogenation to methanol K. W. Yang, J. W. Jiang* Journal of Materials Chemistry A, 8, 22802 (2020) Porous organic cages as synthetic water channels Y. D. Yuan, J. Dong, J. Liu, D. H. Zhao, H. Wu, W. Zhou, H. X. Gan, Y. W. Tong, J. W. Jiang,* D. Zhao* Nature Communications, 11, 4927 (2020) Intercalation of Metal Ions into Ti3C2Tx MXene Electrodes for High-Areal-Capacitance Microsupercapacitors with Neutral Multivalent Electrolytes S. Li, Q. Shi, Y. Li, J. Yang, T. H. Chang, J. W. Jiang, P. Y. Chen* Advanced Functional Materials, 30, 200372 (2020) Machine learning for polymer swelling in liquids Q. S. Xu, J. W. Jiang* ACS Applied Polymer Materials, 2, 3576 (2020) Atomistic simulation study of polyarylate/zeolitic-imidazolate framework mixed-matrix membranes for water desalination W. Wei, J. Liu, J. W. Jiang* ACS Applied Nano Materials, 3, 10022 (2020) POC/PIM-1 Mixed-Matrix Membranes for Water Desalination: A Molecular Simulation Study Z. Y. Zhao, J. W. Jiang* Journal of Membrane Science, 608, 118173 (2020) Dipeptide Membranes for CO2 Separation: A Molecular Simulation Study Z. Y. Zhao, J. Liu, J. W. Jiang* Fluid Phase Equilibria, 515, 112570 (2020) Water Permeation Through Conical Nanopores: Complex Interplay Between Surface Roughness and Chemistry A. Nalaparaju, J. Wang, J. W. Jiang* Advanced Theory and Simulations, 3, 2000025 (2020) A highly rigid and conjugated microporous polymer membrane for solvent permeation and biofuel purification: a molecular simulation study J. Liu, W. Wei, J. W. Jiang* ACS Sustainable Chemistry & Engineering, 8, 2892 (2020) Self-Assembly of Highly Stable Zirconium (IV) Coordination Cages with Aggregation Induced Emission (AIE) Molecular Rotors for Live-Cell Imaging J. Dong, Y. Pan, H. Wang, K. Yang, L. Liu, Z. Qiao, Y. Yuan, S. B. Peh, J. Zhang, L. Shi, H. Liang, Y. Han, X. Li, J. W. Jiang, B. Liu,* D. Zhao* Angewandte Chemie International Edition, 59, 10151 (2020) All-in-One Molecular AIE Theranostics: Fluorescence Image Guided and Mitochondria Targeted Chemo- and Photodynamic Cancer Cell Ablation B. Guo, M. Wu, Q. Shi, T. Dai, S. Xu, J. W. Jiang, B. Liu* Chemistry of Materials, 32, 4681 (2020) Organic Small Molecule Based Photothermal Agents with Molecular Rotors for Malignant Breast Cancer Therapy B. Guo, Z. Huang, Q. Shi, E. Middha, S. Xu, L. Li, M. Wu, J. W. Jiang, Q. Hu,* Z. Fu,* B. Liu* Advanced Functional Materials, 30, 1907093 (2020) Nanostructural Control Enables Optimized Photoacoustic Fluorescence Magnetic Resonance Multimodal Imaging and Photothermal Therapy of Brain Tumor K. Duan, D. Hu, B. Guo, Q. Shi, M. Wu, S. Xu, X. Liu, J. W. Jiang, Z. Sheng, H. Zheng,* B. Liu* Advanced Functional Materials, 30, 1907077 (2020)