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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)
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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, (2024)
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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)
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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)
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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)
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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)
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277. Electrostatic Repulsion Facilitated Ion Transport in Covalent-Organic Framework Membranes
B. H. Lyu, J. W. Jiang,* Z. Y. Jiang*
Small, 20, 2402822 (2024)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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2023 |
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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)
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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)
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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)
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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)
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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)
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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)
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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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2022 |
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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
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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)
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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)
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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)
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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)
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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)
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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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2021 |
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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)
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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
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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)
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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)
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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)
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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)
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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
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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)
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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)
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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)
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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)
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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)
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2020 |
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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)
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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)
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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)
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231. Machine learning for polymer swelling in liquids
Q. S. Xu, J. W. Jiang*
ACS Applied Polymer Materials, 2, 3576 (2020)
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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)
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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)
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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
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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)
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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)
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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)
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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)
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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)
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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)
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2019 |
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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206. A molecular simulation protocol for membrane pervaporation
K. M. Gupta, J. Liu, J. W. Jiang*
Journal of Membrane Science, 572, 676 (2019)
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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)
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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)
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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)
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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)
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2018 |
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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189. Amorphous porous organic cage membranes for water desalination
X. Kong, J. W. Jiang*
Journal of Physical Chemistry C, 122, 1732 (2018)
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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)
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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)
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2017 |
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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)
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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)
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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)
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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
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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)
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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)
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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)
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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)
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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)
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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)
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2016 |
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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)
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171. High-throughput computational screening of 137953 metal-organic frameworks for membrane separation of a CO2/N2/CH4 mixture
Z. W. Qiao, C. W. Peng, J. Zhou, J. W. Jiang
Journal of Materials Chemistry A, 4, 15904 (2016)
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170. pH-sensitive vesicles formed by amphiphilic grafted copolymers with tunable permeability for drug loading/release: a multiscale simulation study
Z. L. Luo, Y. Li, B. Wang, J. W. Jiang
Macromolecules, 49, 6084 (2016)
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169. A helical peptide confined in metal-organic frameworks: microscopic insight from molecular simulation
Z. Q. Hu, J. W. Jiang
Microporous and Mesoporous Materials, 232, 138 (2016)
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168. Seawater pervaporation through zeolitic-imidazolate framework membranes: atomistic simulation study
K. M. Gupta, Z. W. Qiao, K. Zhang, J. W. Jiang
ACS Applied Materials & Interfaces, 8, 13392 (2016)
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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
Desalination, 385, 75 (2016)
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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
Inorganic Chemistry, 55, 1134 (2016)
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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)
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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
Molecular Simulation, 42, 679 (2016)
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2015 |
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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
Langmuir, 31, 13230 (2015)
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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
Scientific Reports, 5, 12821 (2015)
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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
Journal of Materials Chemistry A, 3, 16327 (2015)
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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
AIChE Journal, 61, 2763 (2015)
Invited Contribution to AIChE Journal "Tribute to Founders: John M. Prausnitz
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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)
Invited Contribution to Special Issue on Metal-Organic Frameworks
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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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2014 |
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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
Nature Communications, 5, 4406 (2014)
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154. Adsorption and diffusion of CO2 and CH4 in zeolitic imidazolate framework-8: effect of structural flexibility
L. L. Zhang, W. Gu, J. W. Jiang
Journal of Physical Chemistry C, 118, 8788 (2014)
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153. Molecular insights into the self-assembly of short amphiphilic peptides FmDn and FmKn
N. Thota, Y. J. Ma, J. W. Jiang
RSC Advances, 4, 60741 (2014)
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152. Self-assembly of amphiphilic peptide (AF)6H5K15 derivatives: roles of hydrophilic and hydrophobic residues
N. Thota, J. W. Jiang
Journal of Physical Chemistry B, 118, 2683 (2014)
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151. Biofuel purification in zeolitic imidazolate frameworks: the significant role of functional groups
K. Zhang, A. Nalaparaju, Y. F. Chen, J. W. Jiang
Physical Chemistry Chemical Physics, 16, 9643 (2014)
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150. Mechanistic insight into highly efficient gas permeation and separation in a shape-persistent ladder polymer membrane
J. H. Zhou, X. Zhu, J. Hu, H. L. Liu, Y. Hu, J. W. Jiang
Physical Chemistry Chemical Physics, 16, 6075 (2014)
Hot Article in PCCP Blog
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149. Click-extended nitrogen-rich metal-organic frameworks and their high performance on CO2-selective capture
P. Z. Li, X. J. Wang, K. Zhang, A. Nalaparaju, R. Y. Zou, R. Q. Zou, J. W. Jiang, Y. L. Zhao
Chemical Communications, 50, 4683 (2014)
Top 25 Most Downloaded ChemComm Articles
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148. Systematic investigation of nitrile-based ionic liquids for CO2 capture: a combination of molecular simulation and ab initio calculation
K. M. Gupta, J. W. Jiang
Journal of Physical Chemistry C, 118, 3110 (2014)
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147. Enhancement of CO2 uptake in isoreticular Co-based zeolitic imidazolte frameworks via metal replacemen
T. Panda, K. M. Gupta, J. W. Jiang, R. Banerjee
CrystEngComm, 16, 4677 (2014)
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146. Synthesis of highly hydrophobic and permselective metal-organic framework Zn(bdc)(ted)0.5 membranes for H2/CO2 separation
A. Huang, Y. F. Chen, Q. Liu, N. Wang, J. W. Jiang, J. Caro
Journal of Membrane Science, 454, 126 (2014)
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145. Covalent-organic framework as a template to assemble carbon nanotubes into a high-density membrane: computational demonstration
Z. Q. Hu, J. W. Jiang
Nanoscale, 6, 772 (2014)
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2013 |
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144. Adsorption of C1-C4 alcohols in zeolitic imidazolate framework-8: effects of force fields, atomic charges and framework flexibility
K. Zhang, L. L. Zhang, J. W. Jiang
Journal of Physical Chemistry C, 117, 25628 (2013)
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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
K. Zhang, Y. F. Chen, A. Nalaparaju, J. W. Jiang
CrystEngComm, 15, 10358 (2013)
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142. Crucial role of blocking inaccessible cages in the simulation of gas adsorption in a paddle-wheel metal-organic framework
K. Zhang, A. Nalaparaju, Y. F. Chen, J. W. Jiang
RSC Advances, 3, 16152 (2013)
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141. Self-assembly of amphiphilic peptide (AF)6H5K15: coarse-grained molecular dynamics simulation
N. Thota, Z. L. Luo, Z. Q. Hu, J. W. Jiang
Journal of Physical Chemistry B, 117, 9690 (2013)
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140. Thermal conductivity of zeolitic imidazolate framework-8: a molecular simulation study
X. L. Zhang, J. W. Jiang
Journal of Physical Chemistry C, 117, 18441 (2013)
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139. Atomistic insight into micro-phase separation and gas diffusion in PEO-PBT multiblock copolymers
Z. L. Luo, L. L. Zhang, J. W. Jiang
Molecular Simulation, 39, 902 (2013)
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138. Ag nanoprisms with Ag2S attachment
S. L. Xiong, B. J. Xi, K. Zhang, Y. F. Chen, J. W. Jiang, J. Y. Hu, H. C. Zeng
Scientific Reports, 3, 2177 (2013)
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137. Self-templated free-radical polymerization to form tactic chains in confined environment
X. W. Chen, L. Hong, C. Y. Lee, M. E. Tan, L. L. Zhang, J. W. Jiang
Journal of Physical Chemistry B, 117, 7826 (2013)
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136. Ionic liquid membranes supported by hydrophobic and hydrophilic metal-organic frameworks for CO2 capture
K. M. Gupta, Y. F. Chen, J. W. Jiang
Journal of Physical Chemistry C, 117, 5792 (2013)
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135. Cellulose regeneration from a cellulose/ionic liquid mixture: the role of anti-solvents
K. M. Gupta, Z. Q. Hu, J. W. Jiang
RSC Advances, 3, 12794 (2013)
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134. Molecular insight into cellulose regeneration from a cellulose/ionic liquid mixture: effects of water concentration and temperature
K. M. Gupta, Z. Q. Hu, J. W. Jiang
RSC Advances, 3, 4425 (2013)
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133. Sorption-induced structural transition of zeolitic imidazoalte framework-8: A hybrid molecular simulation study
L. L. Zhang, Z. Q. Hu, J. W. Jiang
Journal of American Chemical Society, 135, 3722 (2013)
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132. Liquid chromatographic separation in metal-organic framework MIL-101: A molecular simulation study
Z. Q. Hu, Y. F. Chen, J. W. Jiang
Langmuir, 29, 1650 (2013)
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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
Scientific Reports, 3, 1149 (2013)
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130. Propylene/propane separation using SiCHA
M. Khalighi, Y. F. Chen, S. Farooq, I. A. Karimi, J. W. Jiang
Industrial & Engineering Chemistry Research, 52, 3877 (2013)
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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
Physical Chemistry Chemical Physics, 15, 651 (2013)
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2012 |
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128. Recovery of dimethyl sulfoxide from aqueous solutions by highly selective adsorption in hydrophobic metal-organic frameworks
A. Nalaparaju, J. W. Jiang
Langmuir, 28, 15305 (2012)
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127. Crowding effect on DNA melting: A molecular thermodynamic model with explicit solvent
Y. Liu, Y. Shang, H. L. Liu, Y. Hu, J. W. Jiang
Physical Chemistry Chemical Physics, 14, 15400 (2012)
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126. pH-sensitive drug loading/releasing in amphiphilic copolymer PAE-PEG: Integrating molecular dynamics and dissipative particle dynamics simulations
Z. L. Luo, J. W. Jiang
Journal of Controlled Release, 162, 185 (2012)
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125. Metal-organic framework/polymer mixed-matrix membranes for H2/CO2 separation: A fully atomistic simulation study
L. L. Zhang, Z. Q. Hu, J. W. Jiang
Journal of Physical Chemistry C, 116, 19268 (2012)
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124. Development of a force field for zeolitic imidazoalte framework-8 with structural flexibility
Z. Q. Hu, L. L. Zhang, J. W. Jiang
Journal of Chemical Physics, 136, 244703 (2012)
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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
Chemical Communications, 48, 10981 (2012)
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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
Chemical Communications, 48, 7022 (2012)
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121. Metal-organic framework supported ionic liquid membranes for CO2 capture: Anion effects
K. M. Gupta, Y. F. Chen, Z. Q. Hu, J. W. Jiang
Physical Chemistry Chemical Physics, 14, 5785 (2012)
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120. Ion exchange in metal-organic framework for water purification: Insight from molecular simulation
A. Nalaparaju, J. W. Jiang
Journal of Physical Chemistry C, 116, 3903 (2012)
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119. CO2 adsorption in mono-, di- and trivalent cation-exchanged metal-organic frameworks: A molecular simulation study
Y. F. Chen, A. Nalaparaju, M. Eddaoudi, J. W. Jiang
Langmuir, 28, 3903 (2012)
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118. Bovine pancreatic trypsin inhibitor crystals with different morphologies: A molecular dynamics simulation study
Z. Q. Hu, J. W. Jiang
Molecular Simulation, 38, 112 (2012)
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117. Dendritic Pt-Cu bimetallic nanocrystals with a high electrocatalytic activity toward methanol oxidation
J. T. Zhang, J. Z. Ma, Y. Wan, J. W. Jiang, X. S. Zhao
Materials Chemistry and Physics, 132, 244 (2012)
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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)
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2011 |
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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)
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114. Mechanistic understanding of interactions between cellulose and ionic liquids: A molecular simulation study
K. M. Gupta, Z. Q. Hu, J. W. Jiang
Polymer, 52, 5904 (2011)
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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
Journal of Physical Chemistry C, 115, 21736 (2011)
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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
Journal of Physical Chemistry C, 115, 14123 (2011)
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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
L. L. Zhang, W. J. Fang, J. W. Jiang
Journal of Physical Chemistry C, 115, 11233 (2011)
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110. High-performance asymmetric supercapacitor fabricated with graphene-based electrodes
J. T. Zhang, J. W. Jiang, H. L. Li, X. S. Zhao
Energy & Environmental Science, 4, 4009 (2011)
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109. Biofuel purification by pervaporation and vapor permeation in metal-organic frameworks: A computational study
A. Nalaparaju, X. S. Zhao, J. W. Jiang
Energy & Environmental Science, 4, 2107 (2011)
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108. Zeolitic imidazolate framework-8 as a reverse osmosis membrane for water desalination: Insight from molecular simulation
Z. Q. Hu, Y. F. Chen, J. W. Jiang
Journal of Chemical Physics, 134, 134705 (2011)
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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
Journal of Physical Chemistry C, 115, 6448 (2011)
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106. Synthesis, characterization and capacitive performance of hydrous manganese dioxide nanostructures
J. T. Zhang, W. Chu, J. W. Jiang, X. S. Zhao
Nanotechnology, 22, 125703 (2011)
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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)
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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)
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103. DNA melting in slit pores: A reaction density functional theory
Y. Liu, Y. Shang, H. L. Liu, Y. Hu, J. W. Jiang
Journal of Physical Chemistry B, 115, 1848 (2011)
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102. Effects of polydisperse crowders on aggregation reactions: A molecular thermodynamic analysis
D. Shah, A. L. Tan, V. Ramakrishnan, J. W. Jiang, R. Rajagopalan
Journal of Chemical Physics, 134, 064704 (2011)
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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
Journal of Colloid and Interface Science, 356, 741 (2011)
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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)
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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)
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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)
Invited Contribution to Stanely I. Sandler Festschrift
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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
Journal of Membrane Science, 367, 63 (2011)
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2010 |
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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)
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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)
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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
Journal of Physical Chemistry B, 114, 9905 (2010)
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.............................................................................................................................................................................................. |
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93. Template synthesis of tubular ruthenium oxides for supercapacitor applications
J. T. Zhang, J. Z. Ma, L. L. Zhang, J. W. Jiang, X. S. Zhao
Journal of Physical Chemistry C, 114, 13608 (2010)
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92. Synthesis and capacitive properties of carbonaceous sphere@MnO2 rattle-type hollow structures
J. T. Zhang, J. Z. Ma, J. W. Jiang, X. S. Zhao
Journal of Materials Research, 25, 1476 (2010)
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91. Molecular understanding for the adsorption of water and alcohols in hydrophilic and hydrophobic zeolitic metal-organic frameworks
A. Nalaparaju, X. S. Zhao, J. W. Jiang
Journal of Physical Chemistry C, 114, 11542 (2010)
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90. Highly porous ionic rht metal-organic framework for H2 and CO2 storage and separation: A molecular simulation study
R. Babarao, M. Eddaoudi, J. W. Jiang
Langmuir, 26, 11196 (2010)
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.............................................................................................................................................................................................. |
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89. A bio-metal-organic framework for highly selective CO2 capture: A molecular simulation study
Y. F. Chen, J. W. Jiang
ChemSusChem, 3, 982 (2010)
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.............................................................................................................................................................................................. |
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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
Y. F. Chen, J. Lee, R. Babarao, J. Li, J. W. Jiang
Journal of Physical Chemistry C, 114, 6602 (2010)
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.............................................................................................................................................................................................. |
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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
Langmuir, 26, 8743 (2010)
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.............................................................................................................................................................................................. |
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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
Journal of Physical Chemistry B, 114, 6344 (2010)
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.............................................................................................................................................................................................. |
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85. A density functional theory for adsorption of gas mixtures in metal-organic frameworks
Y. Liu, H. L. Liu, Y. Hu, J. W. Jiang
Journal of Physical Chemistry B, 114, 2820 (2010)
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84. A density functional theory for Yukawa chain fluids in a nanoslit
Y. Liu, X. Q. Chen, H. L. Liu, Y. Hu, J. W. Jiang
Molecular Simulation, 36, 291 (2010)
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.............................................................................................................................................................................................. |
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83. Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends
Z. L. Luo, J. W. Jiang
Polymer, 51, 291 (2010)
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.............................................................................................................................................................................................. |
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82. Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal
Z. Q. Hu, J. W. Jiang
Journal of Computational Chemistry, 31, 371 (2010)
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.............................................................................................................................................................................................. |
2009 |
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81. Chiral separation of racemic phenylglycines in thermolysin crystal: A molecular simulation study
Z. Q. Hu, J. W. Jiang
Journal of Physical Chemistry B, 113, 15851 (2009)
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80. Separation of amino acids in glucose isomerase crystal: Insight from molecular dynamics simulations
Z. Q. Hu, J. W. Jiang
Journal of Chromatography A, 1216, 5122 (2009)
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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
Journal of Chemcial Physics, 131, 044710 (2009)
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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
Journal of Physical Chemistry B, 113, 12326 (2009)
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77. Unraveling the energetics and dynamics of ibuprofen in mesoporous metal-organic frameworks
R. Babarao, J. W. Jiang
Journal of Physical Chemistry C, 113, 18287 (2009)
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.............................................................................................................................................................................................. |
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76. Molecular insight into adsorption and diffusion of alkane isomer mixtures in metal-organic frameworks
R. Babarao, H. W. Tong, J. W. Jiang
Journal of Physical Chemistry B, 113, 9129 (2009)
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.............................................................................................................................................................................................. |
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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)
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.............................................................................................................................................................................................. |
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74. Upgrade of natural gas in rho zeolite-like metal-organic framework and effect of water: A computational study
R. Babarao, J. W. Jiang
Energy & Environmental Science, 2, 1088 (2009)
Featured as Cover Art
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73. Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: A molecular simulation study
R. Babarao, J. W. Jiang
Journal of American Chemical Society, 131, 11417 (2009)
|
.............................................................................................................................................................................................. |
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72. Charged soc metal-organic framework for high-efficacy hydrogen adsorption and syngas purification: Atomistic simulation study
J. W. Jiang
AIChE Journal, 55, 2422 (2009)
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.............................................................................................................................................................................................. |
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71. Molecular simulations for adsorptive separation of CO2/CH4 mixture in metal-exposed, catenated and charged metal-organic frameworks
R. Babarao, J. W. Jiang, S. I. Sandler
Langmuir, 25, 5239 (2009)
Featured as Cover Art
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70. Exchange of heavy metal ions in titanosilicate Na-ETS-10 membrane from molecular dynamics simulations
A. Nalaparaju, Z. Q. Hu, X. S. Zhao, J. W. Jiang
Journal of Membrane Science, 335, 89 (2009)
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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
Journal of Physical Chemistry B, 113, 752 (2009)
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.............................................................................................................................................................................................. |
2008 |
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68. Water in hydrated orthorhombic lysozyme crystal: Insight from atomistic simulations
Z. Q. Hu, J. W. Jiang, S. I. Sandler
Journal of Chemical Physics, 129, 075105 (2008)
Featured in JCP: BioChemical Physics, 2(8) (2008)
Featured in Virtual Journal of Biological Physics Research (01 September 2008)
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67. Electrophoresis in protein crystal: Non-equilibrium molecular dynamics simulations
Z. Q. Hu, J. W. Jiang
Biophysical Journal, 95, 4148 (2008)
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66. Mechanistic insight into the biological nanopore in tetragonal lysozyme crystal
Z. Q. Hu, J. W. Jiang
Journal of Membrane Science, 324, 192-197 (2008)
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.............................................................................................................................................................................................. |
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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
Journal of Physical Chemistry B, 112, 9568 (2008)
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64. Computer simulation for adsorption of CO2, N2 and flue gas in a mimetic MCM-41
S. Zhuo, Y. Huang, J. Hu, H. Liu, Y. Hu, J. W. Jiang
Journal of Physical Chemistry C, 112, 11295 (2008)
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63. Molecular interplay between cations and nonpolar/polar sorbates in titanosilicate ETS-10
A. Nalaparaju, X. S. Zhao, J. W. Jiang
Journal of Physical Chemistry C, 112, 12861 (2008)
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62. Exceptionally high CO2
storage in covalent-organic frameworks: Atomistic simulation study
R. Babarao, J. W. Jiang
Energy & Environmental Science, 1, 139 (2008)
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61. Molecular Screening
of Metal-Organic Frameworks for CO2 Storage
R. Babarao, J. W. Jiang
Langmuir, 24, 6270 (2008)
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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
R. Babarao, J. W. Jiang
Langmuir, 24, 5474 (2008)
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.............................................................................................................................................................................................. |
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59. Molecular Dynamics Simulations
for Water and Ions in Protein Crystals
Z. Q. Hu, J. W. Jiang
Langmuir, 24, 4215 (2008)
|
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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)
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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)
Featured in JCP: BioChemical Physics, 2(6) (2008)
Featured in Virtual Journal of Biological Physics Research (01 July 2008)
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56. Polymer-induced phase
separation and crystallization in immunoglobulin G
solutions
J. Li, R. Rajagopalan, J. W. Jiang
Journal of Chemical Physics, 128, 205105 (2008)
Featured in JCP: BioChemical Physics, 2(5) (2008)
Featured in Virtual Journal of Biological Physics Research (01 June 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)
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.............................................................................................................................................................................................. |
2007 |
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54. Exploration of heavy
metal ions transmembrane flux enhancement across a
supported liquid membrane by appropriate carrier selection
J. Lv, Q. Yang, J. W. Jiang, T. S. Chung
Chemical Engineering Science, 62, 6032 (2007)
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53. Effects of Macromolecular
Crowding on Biochemical Reaction Equilibria: A Molecular
Thermodynamic Perspective
Z. Q. Hu, J. W. Jiang, R. Rajagopalan
Biophysical Journal, 93, 1464 (2007)
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52. Equation of State Coupled
with Scaled Particle Theory for Surface Tensions of
Liquid Mixtures
J. Li, J. Ma, C. Peng, H. Liu, Y. Hu, J. W. Jiang
Ind. Eng. Chem. Res., 46, 7267 (2007)
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51. Equation of State for
the Vapor-Liquid Equilibria of Binary Systems Containing
Imidazolium-Based Ionic Liquids
T. Wang, C. Peng, H. Liu, Y. Hu, J. W. Jiang
Ind. Eng. Chem. Res., 46, 4323 (2007)
Most accessed article April - June 2007
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50. Hybrid Density Functional
Theory for Homopolymer Mixtures Confined in a Selective Nanoslit
H. Chen, Z. Ye, J. Cai, H. Liu, Y. Hu, J. W. Jiang
Journal of Physical Chemistry B, 111, 5927 (2007)
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49. Density functional theory
for copolymers confined in a nanoslit
Z. Ye, H. Chen, H. Liu, Y. Hu, J. W. Jiang
Journal of Chemical Physics, 126, 134903 (2007)
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48. Analogy in the adsorption
of random copolymers and homopolymers at solid-liquid
interface: A Monte Carlo simulation study
L. Sun, C. Peng, H. Liu, Y. Hu, J. W. Jiang
Journal of Chemical Physics, 126, 094905 (2007)
|
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47. Assembly of Copolymer
Blend on Nanopatterned Surfaces: A Molecular Simulation
Study
H. Chen, C. Peng, L. Sun, H. Liu, Y. Hu, J. W. Jiang
Langmuir, 23, 11112 (2007)
|
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46. Recognition of Multiblock
Copolymers on Nanopatterned Surfaces: Insight from
Molecular Simulations
H. Chen, C. Peng, Z. Ye, H. Liu, Y. Hu, J. W. Jiang
Langmuir, 23, 2430 (2007)
|
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45. Storage and Separation
of CO2 and CH4 in Silicalite, C168 Schwarzite, and
IRMOF-1: A Comparative Study from Monte Carlo Simulation
R. Babarao, Z. Q. Hu, J. W. Jiang, S. Chempath, S. I. Sandler
Langmuir, 23, 659 (2007)
Most cited article in Langmuir 2007
|
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44. Molecular dynamics
simulation of polyelectrolyte with oppositely charged
monomeric and dimeric surfactants
Y. Xu, J. Feng, H. Liu, Y. Hu and J. W. Jiang
Molecular Simulation, 33, 261 (2007)
|
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43. Salt effect on the interactions
between gemini surfactant and oppositely charged polyelectrolyte
in aqueous solution
Y. Pi, Y. Shang, H. Liu, Y. Hu, J. W. Jiang
Journal of Colloid and Interface Science, 306, 405 (2007)
|
.............................................................................................................................................................................................. |
2006 |
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42. A new molecular
thermodynamic model for multicomponent Ising lattice
J. Yang, Q. Xin, L. Sun, H. Liu, Y. Hu, J. W. Jiang
Journal of Chemical Physics, 125, 164506 (2006)
|
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41. Capillary Phase Transitions
of Linear and Branched Alkanes in Carbon Nanotubes
from Molecular Simulation
J. W. Jiang, S. I. Sandler
Langmuir, 22, 7391 (2006)
|
.............................................................................................................................................................................................. |
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40. Monte Carlo Simulation
for the Adsorption and Separation of Linear and Branched
Alkanes in IRMOF-1
J. W. Jiang, S. I. Sandler
Langmuir, 22, 5702 (2006)
|
.............................................................................................................................................................................................. |
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39. A generic molecular
thermodynamic model for linear and branched polymer
solutions in a lattice
J. Yang, C. Peng, H. Liu, Y. Hu, J. W. Jiang
Fluid Phase Equilibria, 244, 188 (2006)
|
.............................................................................................................................................................................................. |
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38. Interactions between
Bovine Serum Albumin and Gemini Surfactant Alkanediyl-a,
w-Bis(Dimethyldodecyl- Ammonium Bromide)
Y. Pi, Y. Shang, C. Peng, H. Liu, Y. Hu, J. W. Jiang
Biopolymers, 83, 243 (2006)
|
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37. Interactions between
gemini surfactant alkanediyl-a,w-bis(dodecyldimethylammonium
bromide) and polyelectrolyte NaPAA
Y. Pi, Y. Shang, C. Peng, H. Liu, Y. Hu, J. W. Jiang
Journal of Colloid and Interface Science 301,l631 (2006)
|
.............................................................................................................................................................................................. |
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36. Phase behavior
of gemini surfactant hexylene-1,6-bis (dodecyldimethylammonium
bromide) and polyelectrolyte NaPAA
Y. Pi, Y. Shang, C. Peng, H. Liu, Y. Hu, J. W. Jiang
Journal of Colloid and Interface Science, 299, 410 (2006)
|
.............................................................................................................................................................................................. |
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35. Pore Size or Geometry:
Which Determines the Shape and Inverse-Shape Selective
Adsorption of Alkane Isomers
J. W. Jiang
Journal of Physical Chemistry B, 110, 8670 (2006)
|
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34. Phase behavior
of polyampholytes from charged hard-sphere chain model
J. W. Jiang, J. Feng, H. Liu, Y. Hu
Journal of Chemical Physics, 124, 144908 (2006)
|
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33. Shape versus inverse-shape
selective adsorption of alkane isomers in carbon nanotubes
J. W. Jiang, S. I. Sandler
Journal of Chemical Physics, 124, 024717 (2006)
Featured in Virtual Journal of Nanoscale Science & Technology, 13(3) (Jan. 2006)
Featured in Carbon Nanotubes Monthly, 6 (Feb. 2006)
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.............................................................................................................................................................................................. |
2005 |
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32. Viscosity of Polyelectrolyte
Solutions: Experiment and a New Model
J. Yang, N. Liu, D. Yu, C. Peng, H. Liu, Y. Hu, J. W. Jiang
Ind. Eng. Chem. Res., 44, 8120 (2005)
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.............................................................................................................................................................................................. |
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31. Separation of
CO2 and N2 by Adsorption in C168 Schwarzite: A Combination
of Quantum Mechanics and Molecular Simulation Study
J. W. Jiang, S. I. Sandler
Journal of American Chemical Society, 127, 11989 (2005)
|
.............................................................................................................................................................................................. |
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30. Adsorption and
separation of linear and branched alkanes on carbon
nanotube bundles from configurational-bias Monte Carlo
simulation
J. Jiang, S. I. Sandler, M. Schenk, B. Smit
Physical Review B, 72, 045447 (2005)
Featured in Virtual Journal of Nanoscale Science & Technology, 12(6) (Aug. 2005)
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29. Hierarchical Modeling
N2 Adsorption on the Surface of and within a C60 Crystal:
From Quantum Mechanics to Molecular Simulation
J. W. Jiang, J. B. Klauda, S. I. Sandler
Journal of Physical Chemistry B, 109, 4731 (2005)
|
.............................................................................................................................................................................................. |
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28. Adsorption and
phase transitions on nanoporous carbonaceous materials:
insights from molecular simulations
J. W. Jiang, S. I. Sandler
Fluid Phase Equilibria, 228-229, 189 (2005)
|
.............................................................................................................................................................................................. |
2004 |
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27. Nitrogen and Oxygen
Mixture Adsorption on Carbon Nanotube Bundles from
Molecular Simulation
J. W. Jiang, S. I. Sandler
Langmuir, 20, 10910 (2004)
|
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26. A Monte Carlo
simulation study of the effect of carbon topology
on nitrogen adsorption on graphite, a nanotube bundle,
C60 fullerite, C168 schwarzite, and a nanoporous carbon
J. W. Jiang, N. J. Wagner, S. I. Sandler
Phys. Chem. Chem. Phys., 6, 4440 (2004)
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25. Hierarchical Modeling
O2 and N2 Adsorption in C168 Schwarzite: From Quantum
Mechanics to Molecular Simulation
J. W. Jiang, J. B. Klauda, S. I. Sandler
Journal of Physical Chemistry B, 108, 9852 (2004)
|
.............................................................................................................................................................................................. |
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24. An ab Initio Study
on the Effect of Carbon Surface Curvature and Ring
Structure on N2(O2)-Carbon Intermolecular Potentials
J. B. Klauda, J. W. Jiang, S. I. Sandler
Journal of Physical Chemistry B, 108, 9842 (2004)
|
.............................................................................................................................................................................................. |
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23. HM-IE: Quantum
Chemical Hybrid Methods for Calculating Interaction
Energies
J. B. Klauda, S. L. Garrison, J. W. Jiang, G. Arora, S. I. Sandler
Journal of Physical Chemistry A, 108, 107 (2004)
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22. Capillary Phase
Transitions of n-Alkanes in a Carbon Nanotube
J. W. Jiang, S. I. Sandler, B. Smit
Nano Letters, 4, 241 (2004)
|
.............................................................................................................................................................................................. |
2003 |
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21. Nitrogen adsorption
on carbon nanotube bundles: Role of the external surface
J. W. Jiang, S. I. Sandler
Physical Review B, 68, 245412 2003)
Featured in Virtual Journal of Nanoscale Science & Technology, 8(26) (Dec. 2003)
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.............................................................................................................................................................................................. |
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20. A New Model for
the Viscosity of Electrolyte Solutions
J. W. Jiang, S. I. Sandler
Ind. Eng. Chem. Res., 42, 6267 (2003)
Invited Contribution to Charles A. Eckert Festschrift
|
.............................................................................................................................................................................................. |
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19. Monte Carlo Simulation
of O2 and N2 Mixture Adsorption in Nanoporous Carbon
(C168 Schwarzite)
J. W. Jiang, S. I. Sandler
Langmuir, 19, 5936 (2003)
|
.............................................................................................................................................................................................. |
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18. Monte Carlo Simulation
of O2 and N2 Adsorption in Nanoporous Carbon (C168
Schwarzite)
J. W. Jiang, J. B. Klauda, S. I. Sandler
Langmuir, 19, 3512 (2003)
Featured as Cover Art
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17. Ultrafast dichroism
spectroscopy of anthracene in solution. IV. Merging
of inertial and diffusive motions in toluene
Y. Zhang, J. W. Jiang, M. A. Berg
Journal of Chemical Physics, 118, 7534 (2003)
|
.............................................................................................................................................................................................. |
2002 |
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16. Criticality and phase
behavior in the restricted-primitive model electrolyte:
Description of ion association
J. W. Jiang, L. Blum, O. Bernard, J. M. Prausnitz, S. I. Sandler
Journal of Chemical Physics, 116, 7977 (2002)
|
.............................................................................................................................................................................................. |
2001 |
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15. Charged hard dumbbell
in the binding mean-spherical approximation
J. W. Jiang, L. Blum, O. Bernard
Molecular Physics, 99, 1765 (2001)
|
.............................................................................................................................................................................................. |
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14. Thermodynamic properties
and phase equilibria of charged hard sphere chain
model for polyelectrolyte solutions
J. W. Jiang, L. Blum, O. Bernard, and J. M. Prausnitz
Molecular Physics, 99, 1121 (2001)
|
.............................................................................................................................................................................................. |
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13. Effects of Solvent Viscosity
on Protein Dynamics: Infrared Vibrational Echo Experiments
and Theory
K. D. Rector, J. W. Jiang, M. A. Berg, M. D. Fayer
Journal of Physical Chemistry B, 105, 1081 (2001)
|
.............................................................................................................................................................................................. |
2000 |
|
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12. Molecular Thermodynamics
for Partitioning of Native and Denatured Proteins
in Aqueous Two-Phase Systems
J. W. Jiang, J. M. Prausnitz
Journal of Physical Chemistry B, 104, 7197-7205 (2000)
|
.............................................................................................................................................................................................. |
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11. Phase Equilibria for
Chain-Fluid Mixtures Near to and Far from the Critical
Region
J. W. Jiang, J. M. Prausnitz
AIChE Journal, 46, 2525 (2000)
|
.............................................................................................................................................................................................. |
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10. Critical temperatures
and pressures for hydrocarbon mixtures from an equation
of state with renormalization-group theory corrections
J. W. Jiang, J. M. Prausnitz
Fluid Phase Equilibria, 169, 127 (2000)
|
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.............................................................................................................................................................................................. |
1999 |
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9. Equation of state for
thermodynamic properties of chain fluids near-to and
far-from the vapor-liquid critical region
J. W. Jiang, J. M. Prausnitz
Journal of Chemical Physics, 111, 5964 (1999)
|
.............................................................................................................................................................................................. |
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8. Molecular Thermodynamics
for Protein Precipitation with a Polyelectrolyte
J. W. Jiang, J. M. Prausnitz
Journal of Physical Chemistry B, 103, 5560 (1999)
|
.............................................................................................................................................................................................. |
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7. Polyelectrolyte solutions
with stickiness between polyions and counterions
J. W. Jiang, H. Liu, Y. Hu
Journal of Chemical Physics, 110, 4952 (1999)
|
.............................................................................................................................................................................................. |
1998 |
|
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6. A molecular-thermodynamic
model for polyelectrolyte solutions
J. W. Jiang, H. Liu, Y. Hu, J. M. Prausnitz
Journal of Chemical Physics, 108, 780 (1998)
|
.............................................................................................................................................................................................. |
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5. Lattice Monte Carlo
simulation of polymer adsorption at an interface,
2a Polydisperse polymer
J. W. Jiang, H. Liu, Y. Hu
Macromol. Theory Simul. 7, 113 (1998)
|
.............................................................................................................................................................................................. |
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4. Lattice Monte Carlo
simulation of polymer adsorption at an interface,
1 Monodisperse polymer
J. W. Jiang, H. Liu, Y. Hu
Macromol. Theory Simul. 7, 105 (1998)
|
.............................................................................................................................................................................................. |
1997 |
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3. Thermodynamic properties
of unsymmetrical sticky electorlytes with oeverlap
between ions from Ornstein-Zernike equation
J. W. Jiang, H. Liu, Y. Hu
Fluid Phase Equilibria 135(1997) 23-24
|
.............................................................................................................................................................................................. |
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2. Thermodynamic properties
of aqueous solutions: Nonsymmetric sticky electrolytes
with overlap between ions in the mean-spherical approximation
Y. Hu, J. W. Jiang, H. Liu, J. M. Prausnitz
Journal of Chemical Physics, 106, 2718 (1997)
|
.............................................................................................................................................................................................. |
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1. Monte Carlo Simulations
of Liquid-Liquid Equilibria for Ternary Chain Molecule Systems on a Lattice
J. W. Jiang, Q. Yan, H. Liu, Y. Hu
Macromolecules, 30, 8459 (1997)
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