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INVITED BOOK CHAPTERS AND REVIEWS

Computational Screening of Metal-Organic Frameworks for CO2 Capture

J. W. Jiang
Current Opinion in Green and Sustainable Chemistry, 16, 57 (2019)

Aqueous Separation in Metal-Organic Frameworks: From Experiments to Simulations

K. M. Gupta, J. W. Jiang
in Aqueous Phase Adsorption: Theory, Simulations and Experiments, pp. 111-134, Jayant K. Singh and Nishith Verma (ed.), CRC Press (2018)

Computational Amphiphilic Materials for Drug Delivery

N. Thota, J. W. Jiang
Frontier in Materials: Computational Materials Science, 2, 64 (2015)

Computer Simulations of Ionic Metal-Organic Frameworks

A. Nalaparaju, J. W. Jiang
in Metal-Organic Frameworks: Materials Modeling towards Potential Engineering Applications, pp. 451-481, J. W. Jiang (ed), Pan Stanford Publishing Pte. Ltd. (2015)

Cellulose dissolution and regeneration in ionic liquids: a computational perspective

K. M. Gupta, J. W. Jiang
Chemical Engineering Science, 121. 180-189 (2015)

Molecular simulations in metal-organic frameworks for diverse potential applications

J. W. Jiang
Molecular Simulation, 40, 516-536 (2014)

Recent development of in silico molecular modeling for gas and liquid separations in metal-organic frameworks

J. W. Jiang
Current Opinion in Chemical Engineering, 1, 138-144 (2012)

Metal-organic frameworks for CO2 capture: what are learned from molecular simulations

J. W. Jiang
in Coordination Polymers and Metal Organic Frameworks, pp. 225-247, O. L. Ortiz and L. D. Ramirez (eds), Nova Science Publishers (2012)

Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: from zeolites, metal-organic frameworks to protein crystals

J. W. Jiang, R. Babarao, Z. Q. Hu
Chemical Society Reviews, 40, 3599-3612 (2011)

Molecular computations of adsorption in nanoporous materials

R. Babarao, J. W. Jiang
in Adsorption and Phase Behaviour in Nanochannels and Nanotubes, pp. 69-100, L. Dunne and G. Manos (eds.), Springer (2010)

Molecular modeling and simulation for phase behavior of protein solutions

J. G. Li, R. Rajagopalan, J. W. Jiang
in Thermodynamics of Amino Acid and Protein Solutions, pp. 75-130, J. Tsurko and W. Kunz (eds.), Research Signpost (2010)

PEER-REVIEWED JOURNAL PUBLICATIONS

2019

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213. 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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212. 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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211. 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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210. 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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209. 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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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

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

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. Fröhlich, K. Zhang, G. Füldner, 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
Lanmguir, 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
Lanmguir, 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)

Most Read Article

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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

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

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 "Founders Tribute to 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

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)

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

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

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

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

K. M. Gupta, Z. Q. Hu, J. W. Jiang
Polymer, 52, 5904 (2011)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

Featured as Cover Art

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

Y. Liu, Y. Shang, H. L. Liu, Y. Hu, J. W. Jiang
Journal of Physical Chemistry B, 115, 1848 (2011)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

Invited Contribution to Stanely I. Sandler Festschrift

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................
2010

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
Journal of Physical Chemistry B, 114, 9905 (2010)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................
2009

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

R. Babarao, J. W. Jiang
Energy & Environmental Science, 2, 1088 (2009)

Featured as Cover Art

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................
2008

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)

..............................................................................................................................................................................................

67. Electrophoresis in protein crystal: Non-equilibrium molecular dynamics simulations

Z. Q. Hu, J. W. Jiang
Biophysical Journal, 95, 4148 (2008)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

R. Babarao, J. W. Jiang
Energy & Environmental Science, 1, 139 (2008)

..............................................................................................................................................................................................

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

R. Babarao, J. W. Jiang
Langmuir, 24, 6270 (2008)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

Z. Q. Hu, J. W. Jiang
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)

Featured in JCP: BioChemical Physics, 2(6) (2008)
Featured in Virtual Journal of Biological Physics Research (01 July 2008)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................
2007

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................
2005

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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  

27. Nitrogen and Oxygen Mixture Adsorption on Carbon Nanotube Bundles from Molecular Simulation

J. W. Jiang, S. I. Sandler
Langmuir, 20, 10910 (2004)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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  

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)

..............................................................................................................................................................................................

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

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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

..............................................................................................................................................................................................

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  

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  

15. Charged hard dumbbell in the binding mean-spherical approximation

J. W. Jiang, L. Blum, O. Bernard
Molecular Physics, 99, 1765 (2001)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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  

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

 
..............................................................................................................................................................................................
1999  

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)

..............................................................................................................................................................................................

8. Molecular Thermodynamics for Protein Precipitation with a Polyelectrolyte

J. W. Jiang, J. M. Prausnitz
Journal of Physical Chemistry B, 103, 5560 (1999)

..............................................................................................................................................................................................

7. Polyelectrolyte solutions with stickiness between polyions and counterions

J. W. Jiang, H. Liu, Y. Hu
Journal of Chemical Physics, 110, 4952 (1999)

..............................................................................................................................................................................................
1998  

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)

..............................................................................................................................................................................................

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)

..............................................................................................................................................................................................

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)

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1997  

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)