284. 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)

283. Precision-Engineered Metal-Organic Frameworks: Fine-Tuning Reverse Topological Structure Prediction and Design

X. Y. Wu, J. W. Jiang*
Chemical Science, 15, 16467 (2024)

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282. 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)

281. 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)

280. 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, (2024)

279. 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)

278. 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)

277. Electrostatic Repulsion Facilitated Ion Transport in Covalent-Organic Framework Membranes

B. H. Lyu, J. W. Jiang,* Z. Y. Jiang*
Small, 20, 2402822 (2024)

276. 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)

275. 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)

274. 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)

273. 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)

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272. 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)

271. Mo2B2O2 MBene for Efficient Electrochemical CO Reduction to C2 Chemicals: Computational Exploration

B. K. Zhang, J. W. Jiang*
Energy & Environmental Materials, 7, e12738 (2024)

270. 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)

269. 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)

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268. 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)

267. 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)

266. 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)

265. 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)

264. 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)

263. 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)

262. 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)

261. Designing Nanofluidic Diode from a Hybrid-Bilayer Covalent Organic Framework: Molecular Simulation Investigation

M. Wang, J. W. Jiang*
Small, 19, 2206382 (2023)

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260. 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)

259. Active learning boosted computational discovery of covalent organic frameworks for ultrahigh CH4 storage

H. J. Tang, J. W. Jiang*
AIChE Journal, 68, e17856 (2022)

258. 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)

257. 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)

256. 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)

255. 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)

254. Multilayered Graphene Oxide Membranes for Bioethanol Purification: Microscopic Insight from Molecular Simulation

M. Wang, J. W. Jiang*
Journal of Membrane Science, 660, 120888 (2022)

253. 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)

Editor's Choice Article

252. 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)

251. 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)

250. 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)

249. 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)

248. 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)

247. 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)

Special Issue: 5-Years Anniversary of Advanced Theory and Simulations

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246. 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)

245. 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)

Special Issue: Artificial Intelligence/Machine Learning for Design and Development of Applied Materials

244. 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)

243. 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)

242. 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)

241. 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)

240. 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)

Invited Contribution to AIChE Journal "Tribute to Founders: Keith Gubbins

Editor's Choice Paper

239. 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)

238. 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)

237. 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)

236. 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)

235. 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)

234. 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)

233. 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)

232. 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)

231. Machine learning for polymer swelling in liquids

Q. S. Xu, J. W. Jiang*
ACS Applied Polymer Materials, 2, 3576 (2020)

230. 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)

229. 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)

228. Dipeptide Membranes for CO2 Separation: A Molecular Simulation Study

Z. Y. Zhao, J. Liu, J. W. Jiang*
Fluid Phase Equilibria, 515, 112570 (2020)

Invited Contribution to Stanley I. Sandler Festschrift

227. 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)

226. 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)

225. 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)

224. 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)

223. 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)

222. 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)

221. Formation of CH4 Hydrate in a Mesoporous Metal-organic framework MIL-101: Mechanistic Insights from Microsecond Molecular Dynamics Simulations

Z. J. He, K. Zhang, J. W. Jiang*
Journal of Physical Chemistry Letters, 10, 7002 (2019)

220. Boosting Enantioselectivity of Chiral Organocatalysts with Ultrathin 2D Metal Organic Framework Nanosheets

C. Tan, K. W. Yang, J. Q. Dong, Y. H. Liu, Y. Liu,* J. W. Jiang,* Y. Cui*
Journal of the American Chemical Society, 141, 17685 (2019)

219. Molecular design of chiral zirconium metal-organic frameworks for asymmetric transfer hydrogenation of imines

X. Li, J W. Jiang*
Catalysis Science & Technology, 9, 4888 (2019)

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218. Chiral Phosphoric Acids in Metal-Organic Frameworks with Enhanced Acidity and Tunable Catalytic Selectivity

X. Chen, H. Jiang, X. Li, B. Hou, W. Gong, X. Wu, X. Han, F. Zheng, Y. Liu,* J. W. Jiang,* Y. Cui*
Angewandte Chemie Int. Ed., 58, 14748 (2019); Angewandte Chemie, 131, 14890 (2019)

217. Post-Synthesis of a Covalent Organic Framework Nanofiltration Membrane for Highly Efficient Water Treatment

C. Liu, Y. Jiang, A. Nalaparaju, J. W. Jiang,* A. S. Huang*
Journal of Materials Chemistry A, 7, 24205 (2019)

216. Microporous benzimidazole-linked polymer and its derivatives for organic solvent nanofiltration: A molecular simulation study

J. Liu, J W. Jiang*
Polymer, 185, 121932 (2019)

215. A molecular simulation study for efficient separation of 2,5-furandiyldimethanamine by a microporous polyarylate membrane

K. M. Gupta, J. Liu, J W. Jiang*
Polymer, 175, 8 (2019)

214. Identifying the best metal organic frameworks and unravelling different mechanisms for the separation of pentane isomers

Z. W. Qiao, A. K. Cheetham, J W. Jiang*
Molecular Systems Design & Engineering, 4, 609 (2019)

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213. Enhancing water permeation through alumina membranes by changing from cylindrical to conical nanopores

A. Nalaparaju, J. Wang, J W. Jiang*
Nanoscale, 11, 9783 (2019)

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212. Chiral BINOL-Based Covalent Organic Frameworks for Enantioselective Sensing

X. Wu, X. Han, Q. Xu, Y. Liu, C. Yuan, S. Yang, Y. Liu, J. W. Jiang, Y. Cui*
Journal of the American Chemical Society, 141, 7081 (2019)

211. Molecular design of microporous polymer membranes for the upgrading of natural gas

J. Liu, J. W. Jiang*
Journal of Physical Chemistry C, 123, 6607 (2019)

210. Computational design of 2D functional covalent-organic framework membranes for organic solvent nanofiltration

W. Wei, J. Liu, J. W. Jiang*
ACS Sustainable Chemistry & Engineering, 7, 1734 (2019)

209. Effects of functionalization on the nanofiltration performance of PIM-1: Molecular simulation investigation

Q. S. Xu, J. W. Jiang*
Journal of Membrane Science, 591, 117357 (2019)

208. A molecular simulation protocol for swelling and organic solvent nanofiltration of polymer membranes

J. Liu, Q. S. Xu, J. W. Jiang*
Journal of Membrane Science, 573, 639 (2019)

207. Porous organic cages embedded in a lipid membrane for water desalination: a molecular simulation study

D. H. Zhao, J. Liu, J. W. Jiang*
Journal of Membrane Science, 573, 177 (2019)

206. A molecular simulation protocol for membrane pervaporation

K. M. Gupta, J. Liu, J. W. Jiang*
Journal of Membrane Science, 572, 676 (2019)

205. CO2 cycloaddition with propylene oxide to form propylene carbonate on a copper metal-organic framework: a density-functional theory study

X. Li, A. K. Cheetham, J. W. Jiang*
Molecular Catalysis, 463, 37 (2019)

204. Functionalized UiO-66 for the removal of sulfur-containing compounds in gas and liquid mixtures: a molecular simulation study

W. Wei, K. Zhang, Z. W. Qiao, J. W. Jiang*
Chemical Engineering Journal, 356, 737 (2019)

203. Restriction of Molecular Rotors in Ultrathin Two-Dimensional Covalent Organic Framework Nanosheets for Sensing Signal Amplification

J. Dong, X. Li, S, Peh, Y. Yuan, Y. Wang, D. Ji, S. Peng, G. Liu, S. Ying, D. Yuan, J. W. Jiang, S. Ramakrishna, D. Zhao*
Chemistry of Materials, 31, 146 (2019)

202. Hydrophobic Shielding of Outer Surface: Enhancing the Chemical Stability of Metal-Organic Polyhedra

S. Mollick, S. Mukherjee, D. Kim, Z. W. Qiao, A. V. Desai, R. Saha, Y. D. More, J. W. Jiang, M. S. Lah, S. K. Ghosh*
Angewandte Chemie Int. Ed., 58, 1041 (2019)

201. High-flux high-selectivity metal-organic framework MIL-160 membrane for xylene isomer separation by pervaporation

X. Wu, W. Wei, J. W. Jiang,* J. Caro,* A. S. Huang*
Angewandte Chemie Int. Ed., 57, 15354 (2018)

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200. Design and self-assembly of hexahedral coordination cages for cascade reactions

J. Jiao, Z. Li, Z. W. Qiao, X. Li, Y. Liu,* J. Dong, J. W. Jiang,* Y. Cui*
Nature Communications, 9, 4423 (2018)

199. Molecular simulation and analysis of sorption process toward theoretical prediction of liquid permeation through membranes

Q. S. Xu, K. Zhang, J. W. Jiang*
Journal of Physical Chemistry B, 122, 12211 (2018)

198. Computational screening of hydrophobic metal-organic frameworks for the separation of H2S and CO2 from natural gas

Z. W. Qiao, Q. S. Xu, J. W. Jiang*
Journal of Materials Chemistry A, 6, 18898 (2018)

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197. Computational characterization of ultrathin polymer membranes in liquids

Q. S. Xu, J. W. Jiang*
Macromolecules, 51, 7169 (2018)

196. Zeolitic-imidazolate framework membranes for organic solvent nanofiltration: a molecular simulation exploration

W. Wei, K. M. Gupta, J, Liu, J. W. Jiang*
ACS Applied Materials & Interfaces, 10, 33135 (2018)

195. Solvent nanofiltration through polybenzimidazole membranes: unravelling the role of pore size from molecular simulation

J. Liu, X. Kong, J. W. Jiang*
Journal of Membrane Science, 564, 782 (2018)

194. Methanol-to-olefin conversion in ABC-6 zeolite cavities: unravelling the role of cavity shape and size from density functional theory calculations

X. Li, J. W. Jiang*
Physical Chemistry Chemical Physics, 20, 14322 (2018)

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193. Efficient removal of Pb2+ from aqueous solution by an ionic covalent-organic framework: a molecular simulation study

K. M. Gupta, K. Zhang, J. W. Jiang*
Industrial & Engineering Chemistry Research, 57, 6477 (2018)

192. Confinement of aggregation induced emission (AIE) molecular rotors in ultrathin 2D porous organic nanosheets for enhanced molecular recognition

J. Dong, X. Li, K. Zhang, Y. Yuan, Y. Wang, L. Zhai, G. Liu, D. Yuan, J. W. Jiang, D. Zhao*
Journal of the American Chemical Society, 140, 4035 (2018)

191. Decomposition of CH4 hydrate: effects of temperature and salt from molecular simulations

F. F. Gao, K. M. Gupta, S. Yuan,* J. W. Jiang*
Molecular Simulation, 44, 1220 (2018)

190. Dipeptide crystals as reverse osmosis membranes for water desalination: an atomistic simulation study

Z. Y. Zhao, K. M. Gupta, Z. J. He, J. W. Jiang*
Journal of Physical Chemistry C, 122, 6026 (2018)

189. Amorphous porous organic cage membranes for water desalination

X. Kong, J. W. Jiang*
Journal of Physical Chemistry C, 122, 1732 (2018)

188. High-throughput computational screening of metal-organic framework membranes for the upgrading of natural gas

Z. W. Qiao, Q. S Xu, J. W. Jiang*
Journal of Membrane Science, 551, 47 (2018)

187. Water desalination and biofuel purification through a thin membrane of polymer of intrinsic microporosity: atomistic simulation study

Q. Shi, K. Zhang, R. F. Lu, J. W. Jiang*
Journal of Membrane Science, 545, 49 (2018)

186. High-throughput computational screening of metal-organic frameworks for thiol capture

Z. W. Qiao, Q. S. Xu, A. K. Cheetham, J. W. Jiang
Journal of Physical Chemistry C, 121, 22208 (2017)

185. Ethanolamine purification by nanofiltration through PIM-1 and carbon membranes: molecular simulation study

K. M. Gupta, Q. Shi, L. Sarkisov, J. W. Jiang
Journal of Physical Chemistry C, 121, 20539 (2017)

184. Molecular dynamics phenomena of water in MIL-100 as revealed by pulsed filed gradient NMR and atomistic simulation

T. Splith, E. Pantatosaki, P. D. Kolokathis, D. Fr hlich, K. Zhang, G. F ldner, C. Chmelik, J. W. Jiang, S. K. Henninger, F. Stallmach, G. K. Papadopoulos
Journal of Physical Chemistry C, 121, 18065 (2017)

183. Dipeptides embedded in a lipid bilayer membrane as synthetic water channels

X. Kong, Z. Y. Zhao, J. W. Jiang
Langmuir, 33, 11490 (2017)

Invited Contribution to Keith E. Gubbins Festschrift

182. Porous organic cage membranes for water desalination: a simulation exploration

X. Kong, J. W. Jiang
Physical Chemistry Chemical Physics, 19, 18178 (2017)

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181. CH4 hydrate formation between silica and graphite surfaces: insights from microsecond molecular dynamics simulations

Z. J. He, P. Linga, J. W. Jiang
Langmuir, 33, 11956 (2017)

180. What are the key factors governing the nucleation of CO2 hydrate

Z. J. He, P. Linga, J. W. Jiang
Physical Chemistry Chemical Physics, 19, 15657 (2017)

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179. Water desalination through a zeolitic imidazolate framework membrane by electro- and thermo-osmosis: which could be more efficient?

K. M. Gupta, J. W. Jiang
ChemistrySelect, 2, 3981 (2017)

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178. Computational design of 2D functional covalent-organic framework membranes for water desalination

K. Zhang, Z. J. He, K. M. Gupta, J. W. Jiang
Environmental Science: Water Research & Technology, 3, 735 (2017)

177. Molecular design of zirconium tetrazolate metal-organic frameworks for CO2 capture

K. Zhang, Z. W. Qiao, J. W. Jiang
Crystal Growth & Design, 17, 543 (2017)

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176. Ultrathin two-dimensional porous organic nanosheets with molecular rotors for chemical sensing

J. Dong, K. Zhang, X. Li, Y. Qian, H. Zhu, D. Yuan, Q. H. Xu, J. W. Jiang, D. Zhao
Nature Communications, 8, (2017)

175. Reversed thermo-switchable molecular sieving membranes composed of 2D metal-organic nanosheets for gas separation

X. Wang, C. Chi, K. Zhang, Y. Qian, K. M. Gupta, Z. Kang, J. W. Jiang, D. Zhao
Nature Communications, 8, 14460 (2017)

174. Chiral NH-controlled supramolecular metallacycles

J. Dong, C. Tan, K. Zhang, Y. Liu, P. J. Low, J. W. Jiang, Y. Cui
Journal of the American Chemical Society, 139, 1554 (2017)

173. 1D-2D-3D transformation synthesis of a hierarchical metal-organic framework adsorbent for multicomponent alkane separation

L. H. Wee, M. Meledina, S. Turner, G. Tendeloo, K. Zhang, L. Rodriguez-Albelo, A. Masala, S. Bordiga, J. W. Jiang, J. Navarro, C. Kirschhock, J. A. Martens
Journal of the American Chemical Society, 139, 819 (2017)

172. Molecular insights into the nucleation and growth of CH4 and CO2 mixed hydrates from microsecond simulations

Z. J. He, K. M. Gupta, P. Linga, J. W. Jiang
Journal of Physical Chemistry C, 120, 25225 (2016)

171. High-throughput computational screening of 137953 metal-organic frameworks for membrane separation of a CO2/N2/CH4 mixture

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170. pH-sensitive vesicles formed by amphiphilic grafted copolymers with tunable permeability for drug loading/release: a multiscale simulation study

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169. A helical peptide confined in metal-organic frameworks: microscopic insight from molecular simulation

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168. Seawater pervaporation through zeolitic-imidazolate framework membranes: atomistic simulation study

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167. Synthesis and seawater desalination of molecular sieving zeolitic imidazolate framework membranes

Y. Zhu, K. M. Gupta, Q. Liu, J. W. Jiang, J. Caro, A. Huang
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166. Modulated hydrothermal synthesis of UiO-66(Hf)-type metal-organic frameworks for optimal carbon dioxide separation

Z. G. Hu, A. Nalaparaju, Y. W. Peng, J. W. Jiang, D. Zhao
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165. In silico screening of 4764 computation-ready, experimental metal-organic frameworks for CO2 separation

Z. W. Qiao, K. Zhang, J. W. Jiang
Journal of Materials Chemistry A, 4, 2105 (2016)

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164. Design of amine functionalized metal-organic frameworks for CO2 separation: the more amine, the better?

Z. W. Qiao, N. Wang, J. W. Jiang, J. Zhou
Chemical Communications, 52, 974 (2016)

163. Ibuprofen loading and release in amphiphilic peptide (AF)6H5K15 and its derivatives: a coarse-grained molecular dynamics simulation study

N. Thota, Z. Q. Hu, J. W. Jiang
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162. Water desalination through zeolitic-imidazolate framework membranes: significant role of functional groups

K. M. Gupta, K. Zhang, J. W. Jiang
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161. Glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101: a molecular simulation study

K. M. Gupta, K. Zhang, J. W. Jiang
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160. CO2 capture in rht metal-organic frameworks: multiscale modeling from molecular simulation to breakthrough prediction

K. Zhang, A. Nalaparaju, J. W. Jiang
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159. Biofuel purification in GME zeolitic imidazolate frameworks: from ab initio calculations to molecular simulations

K. Zhang, K. M. Gupta, Y. F. Chen, J. W. Jiang
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158. CO2 capture in cation-exchanged metal-organic frameworks: holistic modeling from molecular simulation to process optimization

A. Nalaparaju, M. Khurana, S. Farooq, I. A. Karimi, J. W. Jiang
Chemical Engineering Science, 124, 70 (2015)

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157. Submicron-sized ZIF-71 filled organophilic membranes for improved bioethanol recovery: mechanistic insights by Monte Carlo simulation and FTIR spectroscopy

L. H. Wee, Y. Li, K. Zhang, P. Davit, S. Bordiga, J. W. Jiang, I. F. J. Vankelecom, J. A. Martens
Advanced Functional Materials, 25, 516 (2015)

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156. A combinatorial approach towards water-stable metal-organic frameworks for highly efficient carbon dixoide separation

Z. G. Hu, K. Zhang, M. Zhang, Z. G. Guo, J. W. Jiang, D. Zhao
ChemSusChem, 7, 2791 (2014)

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155. Engineering Chiral Porous Metal-Organic Frameworks for Enantioselective Adsorption and Separation

Y. Peng, T. Gong, K. Zhang, X. Lin, Y. Liu, J. W. Jiang, Y. Cui
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154. Adsorption and diffusion of CO2 and CH4 in zeolitic imidazolate framework-8: effect of structural flexibility

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153. Molecular insights into the self-assembly of short amphiphilic peptides FmDn and FmKn

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152. Self-assembly of amphiphilic peptide (AF)6H5K15 derivatives: roles of hydrophilic and hydrophobic residues

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151. Biofuel purification in zeolitic imidazolate frameworks: the significant role of functional groups

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150. Mechanistic insight into highly efficient gas permeation and separation in a shape-persistent ladder polymer membrane

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149. Click-extended nitrogen-rich metal-organic frameworks and their high performance on CO2-selective capture

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148. Systematic investigation of nitrile-based ionic liquids for CO2 capture: a combination of molecular simulation and ab initio calculation

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147. Enhancement of CO2 uptake in isoreticular Co-based zeolitic imidazolte frameworks via metal replacemen

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146. Synthesis of highly hydrophobic and permselective metal-organic framework Zn(bdc)(ted)0.5 membranes for H2/CO2 separation

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145. Covalent-organic framework as a template to assemble carbon nanotubes into a high-density membrane: computational demonstration

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144. Adsorption of C1-C4 alcohols in zeolitic imidazolate framework-8: effects of force fields, atomic charges and framework flexibility

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143. Functionalized metal-organic framework MIL-101 for CO2 capture: multi-scale modeling from ab initio calculation, molecular simulation to breakthrough prediction

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142. Crucial role of blocking inaccessible cages in the simulation of gas adsorption in a paddle-wheel metal-organic framework

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141. Self-assembly of amphiphilic peptide (AF)6H5K15: coarse-grained molecular dynamics simulation

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140. Thermal conductivity of zeolitic imidazolate framework-8: a molecular simulation study

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139. Atomistic insight into micro-phase separation and gas diffusion in PEO-PBT multiblock copolymers

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138. Ag nanoprisms with Ag2S attachment

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137. Self-templated free-radical polymerization to form tactic chains in confined environment

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136. Ionic liquid membranes supported by hydrophobic and hydrophilic metal-organic frameworks for CO2 capture

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135. Cellulose regeneration from a cellulose/ionic liquid mixture: the role of anti-solvents

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134. Molecular insight into cellulose regeneration from a cellulose/ionic liquid mixture: effects of water concentration and temperature

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133. Sorption-induced structural transition of zeolitic imidazoalte framework-8: A hybrid molecular simulation study

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132. Liquid chromatographic separation in metal-organic framework MIL-101: A molecular simulation study

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131. A rationally designed nitrogen-rich metal-organic framework and its exceptionally high CO2 and H2 uptake capability

X. J. Wang, P. Z. Li, Y. F. Chen, Q. Zhang, H. Zhang, X. X. Chan, R. Ganguly, Y. Li, J. W. Jiang, Y. L. Zhao
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130. Propylene/propane separation using SiCHA

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129. CO2 capture in poly(ionic liquid) membranes: atomistic insight into the role of anions

W. J. Fang, Z. L. Luo, J. W. Jiang
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128. Recovery of dimethyl sulfoxide from aqueous solutions by highly selective adsorption in hydrophobic metal-organic frameworks

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127. Crowding effect on DNA melting: A molecular thermodynamic model with explicit solvent

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126. pH-sensitive drug loading/releasing in amphiphilic copolymer PAE-PEG: Integrating molecular dynamics and dissipative particle dynamics simulations

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125. Metal-organic framework/polymer mixed-matrix membranes for H2/CO2 separation: A fully atomistic simulation study

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124. Development of a force field for zeolitic imidazoalte framework-8 with structural flexibility

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123. A highly permeable and selective zeolitic imidazolate framework ZIF-95 membrane for H2/CO2 separation

A. Huang, Y. F. Chen, N. Wang, Z. Q. Hu, J. W. Jiang, J. Caro
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122. A homochiral metal-organic framework membrane for enantioselective separation

W. J. Wang, X. L. Dong, J. P. Nan, W. Q. Jin, Z. Q. Hu, Y. F. Chen, J. W. Jiang
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121. Metal-organic framework supported ionic liquid membranes for CO2 capture: Anion effects

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120. Ion exchange in metal-organic framework for water purification: Insight from molecular simulation

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119. CO2 adsorption in mono-, di- and trivalent cation-exchanged metal-organic frameworks: A molecular simulation study

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118. Bovine pancreatic trypsin inhibitor crystals with different morphologies: A molecular dynamics simulation study

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117. Dendritic Pt-Cu bimetallic nanocrystals with a high electrocatalytic activity toward methanol oxidation

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116. Fluorinated metal-organic frameworks: advantageous for higher H2 and CO2 adsorption or not?

P. Pachfule, Y. F. Chen, J. W. Jiang, R. Banerjee
Chemistry - A European Journal, 18, 688 (2012)

115. Experimental and computational approach of understanding gas adsorption in amino-functionalized interpenetrated metal-organic frameworks

P. Pachfule, Y. F. Chen, J. W. Jiang, R. Banerjee
Journal of Materials Chemistry, 21, 17737 (2011)

114. Mechanistic understanding of interactions between cellulose and ionic liquids: A molecular simulation study

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113. Ionic liquid/metal-organic framework composite for CO2 capture: A computational investigation

Y. F. Chen, Z. Q. Hu, K. M. Gupta, J. W. Jiang
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112. Gas permeation and separation in functionalized polymers of intrinsic microporosity: A combination of molecular simulations and ab initio calculations

W. J. Fang, L. L. Zhang, J. W. Jiang
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111. Effects of residual solvent on membrane structure and gas permeation in a polymer of intrinsic microporosity: Insight from atomistic simulation

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110. High-performance asymmetric supercapacitor fabricated with graphene-based electrodes

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109. Biofuel purification by pervaporation and vapor permeation in metal-organic frameworks: A computational study

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108. Zeolitic imidazolate framework-8 as a reverse osmosis membrane for water desalination: Insight from molecular simulation

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107. Synthesis and capacitive properties of manganese oxide nanosheets dispersed on functionalized graphene sheets

J. T. Zhang, J. W. Jiang, X. S. Zhao
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106. Synthesis, characterization and capacitive performance of hydrous manganese dioxide nanostructures

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105. Structural isomerism and effect of fluorination on gas adsorption in copper-tetrazolate based metal organic frameworks

P. Pachfule, Y. F. Chen, S. C. Sahoo, J. W. Jiang, R. Banerjee
Chemistry of Materials, 23, 2908 (2011)

104. Amino functionalized zeolitic tetrazolate framework (ZTF) with high capacity for storage of carbon dioxide

T. Panda, P. Pachfule, Y. F. Chen, J. W. Jiang, R. Banerjee
Chemical Communications, 47, 2011 (2011)

103. DNA melting in slit pores: A reaction density functional theory

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102. Effects of polydisperse crowders on aggregation reactions: A molecular thermodynamic analysis

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101. Characterization of hexavalent chromium interaction with Sargassum by X-ray absorption fine structure spectroscopy, X-ray photoelectron spectroscopy, and quantum chemistry calculation

Y. M. Zheng, T. Liu, J. W. Jiang, L. Yang, Y. P. Fan, A. T. S. Wee, J. P. Chen
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100. An experimental evaluation and molecular simulation of high temperature gas adsorption on nanoporous carbon

C. J. Anderson, W. Tao, J. W. Jiang, S. I. Sandler, G. W. Stevens, S. E. Kentish
Carbon, 49, 117 (2011)

99. Corresponding states theory for the freezing of ionic liquids

R. Babarao, J. W. Jiang, L. V. Woodcock
Industrial & Engineering Chemistry Research, 50, 234 (2011)

98. Cation characterization and CO2 capture in Li+-exchanged metal-organic frameworks: From first-principles modeling to molecular simulation

R. Babarao, J. W. Jiang
Industrial & Engineering Chemistry Research, 50, 62 (2011)

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97. Enantioselective adsorption and diffusion of S-/R-glycidol in homochiral zeolites: A molecular simulation study

L. L. Zhang, J. W. Jiang
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96. Mechanistic understanding of CO2-induced plasticization of a polyimide membrane: A combination of experiment and simulation study

L. L. Zhang, Y. C. Xiao, T. S. Chung, J. W. Jiang
Polymer, 51, 4439 (2010)

95. Polymers of intrinsic microporosity for gas permeation: A molecular simulation study

W. J. Fang, L. L. Zhang, J. W. Jiang
Molecular Simulation, 36, 992 (2010)

94. Molecular thermodynamic model for DNA melting in ionic and crowded solutions

Y. Liu, F. Kermanpour, H. L. Liu, Y. Hu, Y. Shang, S. I. Sandler, J. W. Jiang
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93. Template synthesis of tubular ruthenium oxides for supercapacitor applications

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92. Synthesis and capacitive properties of carbonaceous sphere@MnO2 rattle-type hollow structures

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91. Molecular understanding for the adsorption of water and alcohols in hydrophilic and hydrophobic zeolitic metal-organic frameworks

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90. Highly porous ionic rht metal-organic framework for H2 and CO2 storage and separation: A molecular simulation study

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89. A bio-metal-organic framework for highly selective CO2 capture: A molecular simulation study

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ChemSusChem, 3, 982 (2010)

88. A highly hydrophobic metal-organic framework Zn(BDC)(TED)0.5 for adsorption and separation of CH3OH/H2O and CO2/CH4: An integrated experimental and simulation study

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87. Metal-organic framework MIL-101 for adsorption and effect of terminal water molecules: From quantum mechanics to molecular simulation

Y. F. Chen, R. Babarao, S. I. Sandler, J. W. Jiang
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86. CO2-induced microstructure transition of surfactant in aqueous solution: Insight from molecular dynamics simulation

S. C. Zhuo, Y. M. Huang, C. J. Peng, H. L. Liu, Y. Hu, J. W. Jiang
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85. A density functional theory for adsorption of gas mixtures in metal-organic frameworks

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84. A density functional theory for Yukawa chain fluids in a nanoslit

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83. Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends

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82. Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal

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80. Separation of amino acids in glucose isomerase crystal: Insight from molecular dynamics simulations

Z. Q. Hu, J. W. Jiang
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79. A new lattice density functional theory for polymer adsorption at solid-liquid interface

X. Q. Chen, L. Sun, H. L. Liu, Y. Hu, J. W. Jiang
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78. Development of a density functional theory in three-dimensional nanoconfined space: H2 storage in metal-organic frameworks

Y. Liu, H. L. Liu, Y. Hu, J. W. Jiang
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77. Unraveling the energetics and dynamics of ibuprofen in mesoporous metal-organic frameworks

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76. Molecular insight into adsorption and diffusion of alkane isomer mixtures in metal-organic frameworks

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75. Atomistic insight into adsorption, mobility and vibration of water in ion-exchanged zeolite-like metal-organic frameworks

A. Nalaparaju, R. Babarao, X. S. Zhao, J. W. Jiang
ACS Nano, 3, 2563 (2009)

74. Upgrade of natural gas in rho zeolite-like metal-organic framework and effect of water: A computational study

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Energy & Environmental Science, 2, 1088 (2009)

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73. Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: A molecular simulation study

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72. Charged soc metal-organic framework for high-efficacy hydrogen adsorption and syngas purification: Atomistic simulation study

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AIChE Journal, 55, 2422 (2009)

71. Molecular simulations for adsorptive separation of CO2/CH4 mixture in metal-exposed, catenated and charged metal-organic frameworks

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70. Exchange of heavy metal ions in titanosilicate Na-ETS-10 membrane from molecular dynamics simulations

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69. Force field for molecular dynamics studies of glycine/water mixtures in crystal/solution environments

S. Gnanasambandam, Z. Q. Hu, J. W. Jiang, R. Rajagopalan
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67. Electrophoresis in protein crystal: Non-equilibrium molecular dynamics simulations

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66. Mechanistic insight into the biological nanopore in tetragonal lysozyme crystal

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65. Adsorption of Copolymers in a Selective Nanoslit: A Hybrid Density Functional Theory

H. Chen, J. Cai, Z. Ye, C. Peng, H. Liu, Y. Hu, J. W. Jiang
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64. Computer simulation for adsorption of CO2, N2 and flue gas in a mimetic MCM-41

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63. Molecular interplay between cations and nonpolar/polar sorbates in titanosilicate ETS-10

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62. Exceptionally high CO2 storage in covalent-organic frameworks: Atomistic simulation study

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Energy & Environmental Science, 1, 139 (2008)

61. Molecular Screening of Metal-Organic Frameworks for CO2 Storage

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60. Diffusion and Separation of CO2 and CH4 in Silicalite, C168 Schwarzite, and IRMOF-1: A Comparative Study from Molecular Dynamics Simulation

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59. Molecular Dynamics Simulations for Water and Ions in Protein Crystals

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Langmuir, 24, 4215 (2008)

58. Comment on 'Diffusion of water and sodium counter-ions in nanopores of a beta-lactoglobulin crystal: a molecular dynamics study'

Z. Q. Hu, J. W. Jiang
Nanotechnology, 19, 438001 (2008)

57. Role of solvent in protein phase behavior: Influence of temperature dependent potential

J. Li, R. Rajagopalan, J. W. Jiang
Journal of Chemical Physics, 128, 235104 (2008)

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56. Polymer-induced phase separation and crystallization in immunoglobulin G solutions

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Journal of Chemical Physics, 128, 205105 (2008)

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55. Flow-Induced Morphologies of Diblock Copolymers in a Nanotube Studied by Dissipative Particle Dynamics Simulation

J. Feng, H. Liu, Y. Hu, J. W. Jiang
Macromolecular Theory and Simulations, 17, 163-170 (2008)