Browsing by Author Babarao, R.

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Issue DateTitleAuthor(s)
15-Apr-2010A highly hydrophobic metal-organic framework Zn(BDC)(TED)0.5 for adsorption and separation of CH3OH/H2O and CO 2/CH4: An integrated experimental and simulation studyChen, Y.F.; Lee, J.Y.; Babarao, R.; Li, J.; Jiang, J.W. 
22-Sep-2009Atomistic insight into adsorption, mobility, and vibration of water in ion- exchanged zeolite-like metal-organic frameworksNalaparaju, A.; Babarao, R.; Zhao, X.S. ; Jiang, J.W. 
5-Jan-2011Cation characterization and CO2 capture in Li +-exchanged metal-organic frameworks: From first-principles modeling to molecular simulationBabarao, R.; Jiang, J.W. 
5-Jan-2011Corresponding states theory for the freezing of ionic liquidsBabarao, R.; Jianwen, J. ; Woodcock, L.V.
20-May-2008Diffusion and separation of CO2 and CH4 in Silicalite, C168 schwarzite, and IRMOF-1: A comparative study from molecular dynamics simulationBabarao, R.; Jiang, J. 
2010Effect of water on adsorption in metal-organic frameworks: Insight from molecular simulationBabarao, R.; Yifei, C.; Jiang, J. 
2010Effect of water on adsorption in metal-organic frameworks: Insight from molecular simulationBabarao, R.; Yifei, C.; Jiang, J. 
2008Exceptionally high CO2 storage in covalent-organic frameworks: Atomistic simulation studyBabarao, R.; Jiang, J. 
6-Jul-2010Highly porous ionic rht metal-organic framework for H2 and CO2 storage and separation: A molecular simulation studyBabarao, R.; Eddaoudi, M.; Jiang, J.W. 
2010Ionic metal-organic frameworks for CO2 capture: A molecular simulation studyBabarao, R.; Jiang, J. 
1-Jun-2010Metal-organic framework MIL-101 for adsorption and effect of terminal water molecules: From quantum mechanics to molecular simulationChen, Y.F.; Babarao, R.; Sandler, S.I.; Jiang, J.W. 
2008Metal-organic frameworks for CO2 storage and CO2/CH4 separationBabarao, R.; Jiang, J. 
2010Molecular computations of adsorption in nanoporous materialsBabarao, R.; Jiang, J. 
9-Jul-2009Molecular insight into adsorption and diffusion of alkane isomer mixtures in metal - Organic frameworksBabarao, R.; Tong, Y.H.; Jiang, J. 
17-Jun-2008Molecular screening of metal-organic frameworks for CO2 storageBabarao, R.; Jiang, J. 
5-May-2009Molecular simulations for adsorptive separation of CO 2/CH 4 mixture in metal-exposed, catenated, and charged metal-organic frameworksBabarao, R.; Jiang, J. ; Sandler, S.I.
Jul-2011Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: From zeolites, metal-organic frameworks to protein crystalsJiang, J. ; Babarao, R.; Hu, Z.
16-Jan-2007Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1: A comparative study from Monte Carlo simulationBabarao, R.; Hu, Z.; Jiang, J. ; Chempath, S.; Sandler, S.I.
19-Aug-2009Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: A molecular simulation studyBabarao, R.; Jiang, J. 
2009Unraveling the energetics and dynamics of ibuprofen in mesoporous metal-organic frameworksBabarao, R.; Jiang, J.