Publications

We list here examples of recent articles by SSC members.  This list highlights some of the efforts of our group to pursue sustainable and benign solutions to separations dilemmas in the twenty-first century.  Note also that many of the author lists represent not only collaborations between faculty and students, but also with industrial partners.

    • “A collaborative epidemiological investigation into the criminal fake artesunate trade in SE Asia”, Paul N. Newton, Facundo M. Fernández, Aline Plancon-Lecadre, Dallas Mildenhall, Michael D. Green, Li Ziyong, Eva Maria Christophel, Souly Phanouvong, Stephen Howells, Eric MacIntosh, Paul Laurin, Nancy Blum, Christina Y. Hampton, Kevin Faure, Leonard Nyadong, C.W.R. Soong, Budiono Santoso, Wang Zhiguang, John Newton, Kevin Palmer, PLoS Med., 2008, 5, e32.
    • “Desorption electrospray ionization mass spectrometry reveals surface-mediated antifungal chemical defense of a tropical seaweed”, Amy L. Lane, Leonard Nyadong, Asiri S. Galhena, Tonya L. Shearer, E. Paige Stout, R. Mitchell Parry, Mark Kwasnik, May Wang, Mark E. Hay, Facundo M. Fernandez, and Julia Kubanek, Proc. Nat Acad. Sci. U.S.A., 2009, 106, 7314-7319.
    • “Desorption Electrospray/Metastable-Induced Ionization (DEMI): A Flexible Multimode Ambient Ion Generation Technique.”, Leonard Nyadong, Asiri S. Galhena, Facundo M. Fernández, Anal. Chem., 2009, 81, 7788-7794.
    • “Digitally-Multiplexed Nanoelectrospray Ionization Atmospheric Pressure Drift Tube Ion Mobility Spectrometry”, Mark Kwasnik, Joe Caramore, Facundo M. Fernández, Anal. Chem. 2009, 81, 1587-1594.
    • “Ovarian Cancer Detection from Metabolomic Liquid Chromatography/Mass Spectrometry Data by Support Vector Machines”, Wei Guan, Manshui Zhou, Christina Y. Hampton, Benedict B. Benigno, L. DeEtte Walker, Alexander Gray, John F. McDonald and Facundo M. Fernandez, BMC Bioinformatics, 2009, 10, 259-273.
    • “Evaporation-Enhanced, Dynamically-Adaptive Air (Gas)-Cooled Heat Sink for Thermal Management of High Heat Dissipation Devices.”  IEEE Transactions on Computers & Packaging Technologies,  A. G. Fedorov and J. Meacham. 2009, 32(4), 746-753.
    • “Effects of Proton-Exchange Membrane Fuel-Cell Operating Conditions on Charge Transfer Resistances Measured by Electrochemical Impedance Spectroscopy,” Separation Science and Technology, Aaron, D., S. Yiacoumi, and C. Tsouris, vol. 43, 2307-2320, 2008.
    • “Strategies for Characterization of Large-pore Metal-Organic Frameworks by Combined Experimental and Computational Methods,” Chemistry of Materials, Bae, Y.-S., D. Dubbledam, A. Nelson, K. S. Walton, J. T. Hupp, R. Q. Snurr. 2009, 21, 4768-4777.
    • “Multivariate statistical analysis of X-ray data from cellulose: A new method to determine degree of crystallinity and predict hydrolysis rates,” Bioresource Technology, Bansal P, M. Hall, M.J. Realff, J.H. Lee, A.S Bommarius. 101, 12, 4461-4471, 2010.
    • Chandra, P.; Koros, W. J., Sorption of lower alcohols in poly(ethylene terephthalate). Polymer 2009, 50, (17), 4241-4249.
    • Charles Eckert, Charles Liotta, Arthur Ragauskas, Jason Hallett, Christopher Kitchens, Elizabeth Hill, and Laura Draucker, “Tunable Solvents for Fine Chemicals from the Biorefinery,” Green Chemistry, 2007, 545 – 548.
    • D. L. Damm and A. G. Fedorov. 2008. Conceptual Study of Distributed CO2 Capture and the Sustainable Carbon Economy. Energy Conversion & Management 49(6), 1674-1683.
    • D. Vinci, M. Donaldson, J. P. Hallett, E. A. John, P. Pollet, C. A. Thomas, J. D. Grilly, P. G. Jessop, C. L. Liotta, C. A. Eckert, “Piperylene Sulfone: a Labile and Recyclable DMSO Substitute,” Chem. Commun, 2007, 1427 – 1429.
    • Dubbledam, D., C.J. Galvin, K.S. Walton, D.E. Ellis, and R.Q. Snurr. Separation and Molecular-level Segregation of Complex Alkane Mixtures using Metal-Organic Frameworks, Journal of the American Chemical Society, 2008, 130, 10884-10885.
    • Elizabeth M. Hill, James M. Broering, Jason P. Hallett, Charles L. Liotta, Charles A. Eckert, Andreas S. Bommarius, “Coupling Chiral Homogeneous Biocatalytic Reactions with Benign Heterogeneous Separation,” Green Chemistry, 2007, 888-893.
    • Falabella, J. B., Teja A. S., “Air-water partitioning of greenhouse gases and volatile organic compounds”, Fluid Phase Equilibria, 261, pp. 390-395 (2007)
    • Hakanen, J., Kawajiri, Y., Biegler, L.T., Miettinen, K.: Interactive Multiobjective Optimization of Superstructure SMB processes, Multiobjective Programming and Goal Programming, Lecture Notes in Economics and Mathematical Systems, V. Barichard et al. (eds.), 221-230 (2009).
    • Hakanen, J., Kawajiri, Y., Miettinen, K., Biegler, L.T.: Interactive Multi-Objective Optimization for Simulated Moving Bed Processes, Control and Cybernetics, 36(2), 283-302 (2007).
    • Hou, C.-H., Taboada-Serrano, P., Yiacoumi, S., and Tsouris, C., “Electrosorption Selectivity of Ions from Mixtures of Electrolytes inside Nanopores,” Journal of Chemical Physics, vol. 129, 224703 (1-9), 2008. [Selected for the Virtual Journal of Nanoscale Science and Technology, vol. 18 (25), 2008.]
    • Hou, C.-H., Taboada-Serrano, P., Yiacoumi, S., and Tsouris, C., “Monte Carlo Simulation of Electrical Double-Layer Formation from Mixtures of Electrolytes inside Nanopores,” Journal of Chemical Physics, vol. 128, 044705 (1-8), 2008. [Selected for the Virtual Journal of Nanoscale Science and Technology, vol. 17 (5), 2008.]
    • Hou, C.-H., Wang, X., Liang, C., Dai, S., Yiacoumi, S., Tsouris, C., and Dai, S., “Molecular Sieving Capabilities of Mesoporous Carbon Membranes,” Journal of Physical Chemistry B, vol. 112, 8563-8570, 2008.
    • Husain, S.; Koros, W. J., Macrovoids in hybrid organic/inorganic hollow fiber membranes. Ind Eng Chem Res 2009, 48, (5), 2372-2379.
    • J. Baxter, et al. 2009. Nanoscale Design to Enable the Revolution in Renewable Energy. Energy & Environmental Science 2, 559-588.
    • J. L. Gohres, A. V. Popov, R. Hernandez, C. L. Liotta, and C. A. Eckert; “Molecular dynamics simulations of solvation and solvent reorganization dynamics in CO2-expanded methanol and acetone,” J. Chem. Theory Comput., 5, 267-275 (2009). (doi:10.1021/ct800353s)
    • J. L. Gohres, R. Hernandez, C. L. Liotta, and C. A. Eckert; “Viewing the cybotactic structure of gas-expanded liquids,” in Gas-Expanded Liquids and Near-Critical Media: Green Chemistry and Engineering, ACS Symposium Series No. 1006, edited by K. W. Hutchenson, A. M. Scurto, and B. Subramaniam (American Chemical Society: Washington, D.C., 2009), Chapter 4, pp. 81-94. (doi:10.1021/bk-2009-1006.ch004)
    • J. Rubin, A. San Miguel, A.S. Bommarius, S.H. Behrens, Correlation of aggregation kinetics and stationary diffusion in protein – sodium salt systems observed with dynamic light scattering, J. Phys. Chem. B 2010, 114, 4383-4387
    • J.C. Meredith, “Advances in Combinatorial and High-Throughput Screening of Biofunctional Polymers for Gene Delivery, Tissue Engineering and Anti-Fouling Coatings”, Journal of Materials Chemistry, 2009, 19, 34-45.
    • J.K. Blum, A.L. Deaguero, C.V. Perez, and A.S. Bommarius, „”Ampicillin synthesis using a two-enzyme cascade with both alpha-Amino Ester Hydrolase and Penicillin G Acylase”, ChemCatChem 2010, 2, 987-991
    • Jason P. Hallett, Jackson W. Ford, Rebecca S. Jones, Pamela Pollet, Colin A. Thomas, Charles L. Liotta and Charles A. Eckert, “Hydroformylation Catalyst Recycle With Gas-Expanded Liquids,” I&EC Res, 47, 2585-2589, 2008.
    • Jason P. Hallett, Pamela Pollet, Charles L. Liotta and Charles A. Eckert, “Reversible In Situ Catalyst Formation,” Accounts of Chemical Research, 41, 458 – 467, 2008.
    • K. Rykaczewski et al. 2010. The Effect of the Geometry and Material Properties of a Carbon Joint Produced by Electron Beam Induced Deposited on the Electrical Resistance of a Multiwalled Carbon Nanotube-to-Metal Contact Interface. Nanotechnology 21, 035202-035214.
    • Karra, J.R. and K.S. Walton. Effect of Open Metal Sites on Adsorption of Polar and Nonpolar Molecules in Metal-Organic Framework Cu-BTC, Langmuir, 2008, 24, 8620-8626.
    • Kastner, J.R., Ganagavaram, R., Kolar. P., Teja, A.S., Xu, C. “Catalytic Ozonation of Propanal Using Wood Fly Ash and Metal Oxide Nanoparticle Impregnated Carbon” Environ. Sci. Technol., 42, pp. 556-562 (2008)
    • Kasturirangan, A., Teja A. S., ”Phase equilibria in biopolymer + CO2 and fluoropolymer + CO2 systems”, Fluid Phase Equilibria, 261, pp. 64-68, (2007)
    • Kawajiri, Y. and Biegler, L.T.: Large-scale Optimization Strategies for Zone Configuration of Simulated Moving Beds, Computers & Chemical Engineering, 32, 135-144 (2008)
    • “Modeling cellulose kinetics on lignocellulosic substrates,”  Bansal, P., M. Hall, M.J. Realff, J.H. Lee & A.S. Bommarius, Biotechnology Advances, 27, 833-848, 2009.
    • Kratochvil, A. M.; Damle-Mogri, S.; Koros, W. J., Effects of supercritical CO2 conditioning on un-cross-linked polyimide membranes for natural gas purification. Macromolecules 2009, 42, (15), 5670-5675.
    • Lee, Jung-Hyun, Mahmoud, M., Sitterle, V., Sitterle, J., and J.C. Meredith, “Facile Preparation of Highly-Scattering Metal Nanoparticle-Coated Polymer Microbeads and Their Surface Plasmon Resonance”, Journal of the American Chemical Society, 2009, 131, 5048-5049.
    • Lee, Jung-Hyun, Thio, Reginald, Bae, Tae-Hyun, and J.C. Meredith, “Role of Lewis Basicity and van der Waals Forces in Adhesion of Silica MFI Zeolites (010) with Polyimides”, Langmuir, 2009, 25, 9101-9107.
    • Li, S., Kawajiri, Y., Raisch, J., and Seidel-Morgenstern, A.: Optimal startup operation of simulated moving bed chromatographic processes, International Symposium on Dynamics and Control of Process Systems (DYCOPS) 2010, in press 2010.
    • Lim H., J. Choi, M.J. Realff, J.H. Lee, S. Park, Proactive Scheduling Strategy Applied to Decoking Operations of an Industrial Naphtha Cracking Furnace System, Industrial Engineering Chemistry Research, 48, 6, 3024-3032, 2009.
    • Lively, R. P.; Chance, R. R.; Kelley, B. T.; Deckman, H. W.; Drese, J. H.; Jones, C. W.; Koros, W. J., Hollow fiber adsorbents for CO2 removal from flue gas. Ind Eng Chem Res 2009, 48, (15), 7314-7324.
    • Megan E. Donaldson, Laura C. Draucker, Vittoria Blasucci, Charles L. Liotta, Charles A. Eckert, “Liquid- Liquid Equlibria of Polyethylene Glycol (PEG) 400 and CO2 with Common Organic Solvents,” Fluid Phase Equil., 277, 81-86, 2009.
    • Megan E. Donaldson, Veronica Llopis Mestre, Daniele Vinci, Charles L. Liotta, and Charles A. Eckert, “Switchable Solvents for In-Situ Acid-Catalyzed Hydrolysis of β-Pinene,” I&EC Res, 48, 2542-2547, 2009..
    • Mu, B., P. M. Schoenecker, K. S. Walton. Gas Adsorption Study on Mesoporous Metal-Organic Framework UMCM-1, Journal of Physical Chemistry C, 2010, 114, 6464-6471.
    • Nan Jiang, Daniele Vinci, Charles L. Liotta, Charles A. Eckert, and Arthur J. Ragauskas, “Piperylene Sulfone: A Recyclable Dimethyl Sulfoxide Substitute for Copper-Catalyzed Aerobic Alcohol Oxidation,” I&EC Res, 47, 627-631, 2008
    • P. A. Kottke, F. L. Degertekin, and A. G. Fedorov. 2010. The Scanning Mass Spectrometry Probe: A Scanning Probe Electrospray Ion Source for Imaging Mass Spectrometry of Submerged Interfaces and Transient Events in Solution. Analytical Chemistry 82(1), 19–22.
    • P. Bansal, M. Hall, M.J. Realff, J.H. Lee, and A.S. Bommarius, Multivariate statistical analysis of X-ray data from cellulose: A new method to determine degree of crystallinity and predict hydrolysis rates, Bioresource Technol. 2010, 101, 4461-4471
    • P. L. García-Müller, F. Borondo, R. Hernandez and R. M. Benito, “Solvent-induced acceleration in an activated molecular reaction,” Phys. Rev. Let. 101, 178302 (2008). (doi:10.1103/PhysRevLett.101.178302)
    • Philip G. Jessop, David J. Heldebrant, Li Xiaowang, Charles A. Eckert, Charles L. Liotta, “Reversible nonpolar-to-polar solvent,” Nature, 436, 1102, 2005.
    • Pratikakis, N. E., M.J. Realff, J.H. Lee, Strategic Capacity Decision-Making In A Stochastic Manufacturing Environment Using Real-Time Approximate Dynamic Programming, Naval Research Logistics, 57, 211-224, 2010.
    • Qiu, W. L.; Kosuri, M.; Zhou, F. B.; Koros, W. J., Dehydration of ethanol-water mixtures using asymmetric hollow fiber membranes from commercial polyimides. Journal of Membrane Science 2009, 327, (1-2), 96-103.
    • Ryan Hart, Pamela Pollet, Dominique J. Hahne, Ejae John, Veronica Llopis-Mestre, Vittoria Blasucci, Hillary Huttenhower, Walter Leitner, Charles A. Eckert, Charles L. Liotta, “Benign Coupling of Reactions and Separations with Reversible Ionic Liquids,” Tetrahedron, 66, 1082–1090, 2010.
    • S. Quirk, S. Zhong, and R. Hernandez, “De novo identification of binding sequences for antibody replacement molecules,” Proteins: Struct. Func. Bioinfo. 76, 693-705 (2009). (doi:10.1002/prot.22382)
    • T. Vazhappilly, T. Klamroth, P. Saalfrank, and R. Hernandez, “Femtosecond-laser desorption of H2 (D2) from Ru(0001): Quantum and classical approaches,” J. Phys. Chem. C 113, 7790-7801 (2009). (doi:10.1021/jp810709k)
    • T.A. Rogers and A.S. Bommarius, Utilizing Simple Biochemical Measurements to Predict Lifetime Output of Biocatalysts in Continuous Isothermal Processes, Chem. Eng. Sci. 2010, 65, 2118-2124
    • Taboada-Serrano, P., Vithayaveroj, V., Hou, C.-H., Yiacoumi, S., and Tsouris, C., “Relationship between Effective Electrode/Electrolyte Interface Potential and Applied Potential for Gold Electrodes,” Industrial and Engineering Chemistry Research, vol. 47, 3525-3531, 2008
    • Thio, B.J.R., Lee, Jung-Hyun, and J.C. Meredith, “Characterization of ragweed pollen adhesion to polyamides and polystyrene using atomic force microscopy”, Environmental Science and Technology, 2009, 43, 4308–4313.
    • Timothy C. Frank, John J. Anderson, James D. Olson, and Charles A. Eckert, “Application of MOSCED and UNIFAC to Screen Hydrophobic Solvents for Extraction of Hydrogen-Bonding Organics from Aqueous Solution,” I&EC Res, 46, 4621-4625, 2007.
    • Vittoria Blasucci, Cerag Dilek, Hillary Huttenhower, Ejae John, Veronica Llopis- Mestre, Pamela Pollet, Charles A. Eckert, and Charles L. Liotta, “One Component, Switchable, Neutral to Ionic Liquid Solvents Derived from Siloxylated Amines,” Chem Comm, 116-119, 2009.
    • Vittoria Blasucci, Ryan Hart, Veronica Llopis Mestre, Dominique Julia Hahne, Melissa Burlager, Hillary Huttenhower, Beng Joo Reginald Thio, Charles L. Liotta, and Charles A. Eckert, “Single Component, Reversible Ionic Liquids for Energy Applications,” Fuel, 89, 1315–1319, 2010.
    • Vittoria M. Blasucci, Zainul A. Husain, Ali Z. Fadhel, Megan E. Donaldson, Eduardo Vyhmeister, Pamela Pollet, Charles L. Liotta*, and Charles A. Eckert, “Combining Homogeneous Catalysis with Heterogeneous Separation using Tunable Solvent Systems,” J. Phys. Chem. A, 2010, 114, 3932–3938.
    • Walton, K. S., A. R. Millward, D. Dubbeldam, H. Frost, J. J. Low, O. M. Yaghi, and R. Q. Snurr. Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks, Journal of the American Chemical Society, 2008, 130, 406-407.
    • Wongthatsanekorn, W., M. J. Realff, J. C. Ammons Multi-time scale Markov decision process approach to strategic network growth of reverse supply chains, Omega, 20-32, 2010.
    • Xu, C, Lee, J, Teja, A. S. “Continuous Hydrothermal Synthesis of lithium iron phosphate nanoparticles” J. Supercritical Fluids, 44, pp. 92-97 (2008)
    • Xu, C, Teja, A. S. “Continuous Hydrothermal Synthesis of iron oxide and PVA-protected iron oxide nanoparticles” J. Supercritical Fluids, 44, pp. 85-91 (2008)
    • Y. Yanto, M. Hall, and A.S. Bommarius, Nitroreductase from Salmonella typhimurium: characterization and catalytic activity, Org. Biomol. Chem. 2010, 8, 1826-1832
    • Yingxin Liu, Philip G. Jessop, Michael Cunningham, Charles A. Eckert, Charles L. Liotta, “Switchable Surfactants,” Science, 313, 958-960, 2006.
    • Zapata, P., Basak, P., and J.C. Meredith, “High-Throughput Screening of Ionic Conductivity in Polymer Membranes”, Electrochimica Acta, 2009, 54, 3899-3909.
    • Quantitative predictions of molecular diffusion in binary mixed-linker zeolitic imidazolate frameworks using molecular simulation, Ross J. Verploegh, Ying Wu, Salah Eddine Boulfelfel and David S. Sholl, Journal of Physical Chemistry C, 122 (2018) 5627-5638
    • Insights into the stability of zeolitic imidazolate frameworks in humid acidic environments from first-principles calculations, Chu Han, Chenyang Zhang, Nina Tyminska, J. R. Schmidt and David S. Sholl, Journal of Physical Chemistry C, 122 (2018) 4339-4348
    • Liquid-phase multicomponent adsorption and separation of xylene mixtures by flexible MIL-53 adsorbents, Mayank Agrawal, Souryadeep Bhattacharyya, Yi Huang, Krishna C. Jayachandrababu, Christopher R. Murdock, Jason A. Bentley, Alejandra Rivas-Cardona, Machteld M. Mertens, Krista S. Walton, David S. Sholl and Sankar Nair, Journal of Physical Chemistry C, 122 (2018) 386-397
    • Formation mechanisms and defect engineering of imine-based porous organic cages, Guanghui Zhu, Yang Liu, Luis Flores, Zachary R. Lee, Christopher W. Jones, David A. Dixon, David S. Sholl and Ryan P. Lively, Chemistry of Materials, 30 (2018) 262-272
    • How reproducible are isotherm measurements in metal-organic frameworks? Jongwoo Park, Joshua D. Howe and David S. Sholl, Chemistry of Materials, 29 (2017) 10487-10495
    • CO2 dynamics in pure and mixed-metal MOFs with open metal sites, Robert M. Marti, Joshua D. Howe, Cody R. Morelock, Mark S. Conradi, Krista S. Walton, David S. Sholl and Sophia E. Hayes, Journal of Physical Chemistry C, 121 (2017) 25778-25787
    • Research challenges in avoiding “showstoppers” in developing materials for large-scale energy applications, Krista S. Walton and David S. Sholl, Joule, 1 (2017) 208-211
    • Heat-treatment of defective UiO-66 from modulated synthesis: Adsorption and stability studies, Yang Jiao, Yang Liu, Guanghui Zhu, Julian T. Hungerford, Souryadeep Bhattacharyya, Ryan P. Lively, David S. Sholl and Krista S. Walton, Journal of Physical Chemistry C, 121 (2017) 23471-23479
    • Recovery of acid-gas-degraded zeolitic imidazolate frameworks by solvent-assisted crystal redemption (SACRed), Krishna C. Jayachandrababu, Souryadeep Bhattacharyya, Yadong Chiang, David S. Sholl and Sankar Nair, ACS Applied Materials and Interfaces, 9 (2017) 34597-34602
    • Computational screening of functionalized UiO-66 materials for selective contaminant removal from air, Hakan Demir, Krista S. Walton and David S. Sholl, Journal of Physical Chemistry C, 121 (2017) 20396-20406
    • Effect of surface structure of TiO2 nanoparticles on CO2 adsorption and SO2 resistance, Uma Tumuluri, Joshua D. Howe, William P. Mounfield, Meijun Li, Miaofang Chi, Zachary D. Hood, Krista S. Walton, David S. Sholl, Sheng Dai and Zili Wu, ACS Sustainable Chemistry & Engineering, 5 (2017) 9295-9306
    • Butanol separation from humid CO2-containing multicomponent vapor mixtures by zeolitic imidazolate frameworks, Souryadeep Bhattacharyya, Krishna C. Jayachandrababu, Yadong Chiang, David S. Sholl and Sankar Nair, ACS Sustainable Chemistry & Engineering, 5 (2017) 9467-9476
    • Modeling and process simulation of hollow fiber membrane reactor systems for propane dehydrogenation, Seung-Won Choi, David S. Sholl, Sankar Nair, Jason S. Moore, Yujun Liu, Ravindra S. Dixit, John G. Prendergast, AIChE Journal 63 (2017) 4519-4531
    • Impacts of gas impurities from pipeline natural gas on methane storage in metal-organic frameworks during long-term cycling, Ying Wu, Dai Tang, Ross J. Verploegh, Hongxia Xi and David S. Sholl, Journal of Physical Chemistry C, 121 (2017) 15735-15745
    • Lattice-gas modeling of adsorbate diffusion in mixed-linker zeolitic imidazolate frameworks: Effect of local imidazolate ordering, Ross J. Verploegh, Ying Wu and David S. Sholl, Langmuir, 33 (2017) 6481-6491
    • First-principles investigation of chemical stability and proton conductivity in M-doped BaZrO3 (M = K, Rb, and Cs), Journal of the American Ceramic Society, 100 (2017) 2997-3003
    • Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal-organic frameworks, Jongwoo Park, Ryan P. Lively and David S. Sholl, Journal of Materials Chemistry A, 5 (2017) 12258-12265
    • Temperature-regulated guest admission and release in microporous materials, Gang Li, Jin Shang, Qinfen Gu, Rohan V. Awati, Nathan Jensen, Andrew Grant, Xueying Zhang, David S. Sholl, Jefferson Z. Liu, Paul A. Webley and Eric F. May, Nature Communications, 8 (2017) 15777
    • Monolith-supported amine-functionalized Mg2(dobpdc) adsorbents for CO2 capture, Lalit A. Darunte, Yuri Terada, Christopher R. Murdock, Krista S. Walton, David S. Sholl, and Christopher W. Jones, ACS Applied Materials and Interfaces, 9 (2017) 17043-17051
    • Structural and mechanistic differences in mixed-linker zeolitic imidazolate framework synthesis by solvent assisted linker exchange and de novo routes, Krishna C. Jayachandrababu, David S. Sholl and Sankar Nair, Journal of the American Chemical Society, 139 (2017) 5906-5915
    • Acid gas adsorption on metal-organic framework nanosheets as a model of an “all-surface” material, Joshua D. Howe, Yang Liu, Luis Flores, David A. Dixon and David S. Sholl, Journal of Chemical Theory and Computation, 13 (2017) 1341-1350
    • From water to organics in membrane separations, Ryan P. Lively and David S. Sholl, Nature Materials 16 (2017) 276-279
    • Understanding structure, metal distribution, and water adsorption in mixed-metal MOF-74, Joshua D. Howe, Cody R. Morelock, Yang Jiao, Karena W. Chapman, Krista S. Walton and David S. Sholl, Journal of Physical Chemistry C, 121 (2017) 627-635
    • Large-scale refinement of metal organic framework structures using DFT, Chemistry of Materials, Dalar Nazarian, Jeffrey S. Camp, Yongchul G. Chung, Randall Q. Snurr and David S. Sholl, Chemistry of Materials, 29 (2017) 2521-2528
    • Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium, Difan Zhang, Michael R. Dutzer, Tao Liang, Alexandre F. Fonseca, Ying Wu, Krista S. Walton, David S. Sholl, Amir H. Farmahini, Suresh K. Sinnott, and Susan B. Sinnott, Carbon, 111 (2017) 741-751
    • Computational model and characterization of stacking faults in ZIF-8 polymorphs, Rebecca Han and David S. Sholl, Journal of Physical Chemistry C, 120 (2016) 27380-27388
    • Interactions of SO2-containing acid gases with ZIF-8: Structural changes and mechanistic investigations, Souryadeep Bhattacharyya, Simon H. Pang, Michael R. Dutzer, Ryan P. Lively, Krista S. Walton, David S. Sholl and Sankar Nair, Journal of Physical Chemistry C, 120 (2016) 27221-27229
    • Synergistic effects of water and SO2 on degradation of MIL-125 in the presence of acid gases, William P. Mounfield III, Chu Han, Simon H. Pang, Uma Tumuluri, Yang Jiao, Souryadeep Bhattacharyya, Michael R. Dutzer, Sankar Nair, Zili Wu, David S. Sholl and Krista S. Walton, Journal of Physical Chemistry C, 120 (2016) 27230-27240
    • Screening of copper open metal site MOFs for olefin/paraffin separations using DFT-derived force fields, Ambarish Kulkarni and David S. Sholl, Journal of Physical Chemistry C, 120 (2016) 23044-23054
    • Facet-specific stability of ZIF-8 in the presence of acid gases dissolved in aqueous solution, Simon H. Pang, Chu Han, David S. Sholl, Christopher W. Jones, and Ryan P. Lively, Chemistry of Materials, 28 (2016) 6960-6967
    • Engineering porous organic cage crystals with increased acid gas resistance, Guanghui Zhu, Christopher D. Hoffman, Yang Liu, Souryadeep Bhattacharyya, Uma Tumuluri, Melinda L. Jue, Zili Wu, David S. Sholl, Sankar Nair, Christopher W. Jones, Ryan P. Lively, Chemistry European Journal, 22 (2016) 10743-10747
    • Improved Hill-Sauer force field for accurate description of pores in 8-ring zeolites, Salah Eddine Boulfelfel, Peter I. Ravikovitch, Lucas Koziol, and David S. Sholl, Journal of Physical Chemistry C, 120 (2016) 14140-14148
    • CO2 capture via adsorption in amine-functionalized sorbents, Lalit A. Darunte, Krista S. Walton, David S. Sholl and Christopher W. Jones, Current Opinion in Chemical Engineering, 12 (2016) 82-90
    • Structure elucidation of mixed-linker zeolitic imidazolate frameworks by solid-state H1CRAMPS NMR spectroscopy and modeling, Krishna C. Jayachandrababu, Ross J. Verploegh, J. Leisen, Ryan C. Nieuwendaal, David S. Sholl and Sankar Nair, Journal of the American Chemical Society, 138 (2016) 7325-7336
    • Thin hydrogen-selective SAPO-34 zeolite membranes for enhanced conversion and selectivity in propane dehydrogenation membrane reactors, Seok-Jhin Kim, Yujun Liu, Jason S. Moore, Ravindra S. Dixit, John G. Pendergast, David S. Sholl, Christopher W. Jones, Sankar Nair, Chemistry of Materials, 28 (2016) 4387-4402
    • Identification of high-CO2-capacity cationic zeolites by accurate computational screening, Hanjun Fang, Ambarish Kulkarni, Preeti Kamakoti, Rohan Awati, Peter I. Ravikovitch, and David S. Sholl, Chemistry of Materials, 28 (2016) 3887-3896
    • Computational identification and experimental evaluation of metal-organic frameworks for xylene enrichment, Jason A. Gee, Ke Zhang, Souryadeep Bhattacharyya, Jason Bentley, Meha Rungta, Jeevan S. Abichandani, David S. Sholl and Sankar Nair, Journal of Physical Chemistry C, 120 (2016) 12075-12082
    • Effects of Open Metal Site Availability on Adsorption Capacity and Olefin/Paraffin Selectivity in the Metal-Organic Framework Cu3(BTC)2, Jason Bentley, Guo Shiou Foo, Meha Rungta, Sangar Neeraj, Carsten Sievers, David S. Sholl, and Sankar Nair, Industrial and Engineering Chemistry Research, 55 (2016) 5043-5053
    • **Seven Separations To Change The World, David S. Sholl and Ryan P. Lively, Nature, 532 (2016), 435-437
    • A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks, Dalar Nazarian, Jeffrey S. Camp, and David S. Sholl, Chemistry of Materials, 28 (2016) 785-793
    • Transition State Theory methods to measure diffusion in flexible nanoporous materials: Application to a porous organic cage crystal, Jeffrey Camp and David S. Sholl, Journal of Physical Chemistry C, 120 (2016) 1110-1120
    • Effect of framework flexibility on C­8 aromatic adsorption at high loadings in metal-organic frameworks, Jason A. Gee and David S. Sholl, Journal of Physical Chemistry C, 120 (2016) 370-376
    • Computational characterization of defects in metal-organic frameworks: Spontaneous and water-induced point defects in ZIF-8, Chenyang Zhang, Chu Han, David S. Sholl, and J. R. Schmidt, Journal of Physical Chemistry Letters, 7, (2016) 459-464
    • Temperature and loading-dependent diffusion of light hydrocarbons in ZIF-8 as predicted through fully flexible molecular simulations, Ross Verploegh, Sankar Nair and David S. Sholl, Journal of the American Chemical Society, 137 (2015) 15760-15771
    • Large-scale computational screening of binary intermetallics for membrane-based hydrogen separation, Nita Chandrasekhar and David S. Sholl, Journal of Physical Chemistry C, 119 (2015) 26319-26326
    • DFT-based force field development for noble gas adsorption in metal organic frameworks, Hakan Demir, Jeffrey A. Greathouse, Chad L. Steiger, John J. Perry IV, Mark D. Allendorf and David S. Sholl, Journal of Materials Chemistry A, 3 (2015) 23539-23548
    • Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks, Dalar Nazarian, P. Ganesh and David S. Sholl, Journal of Materials Chemistry A, 3 (2015) 22432-22440
    • *Defects in metal-organic frameworks: Challenge or opportunity?, David S. Sholl and Ryan P. Lively, Journal of Physical Chemistry Letters, 6 (2015) 3437-3444
    • Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory, Krista S. Walton and David S. Sholl, AIChE Journal, 61 (2015) 2757-2762
    • DFT-derived force fields for modeling hydrocarbon adsorption in MIL-47(V), Ambarish R. Kulkarni and David S. Sholl, Langmuir, 31 (2015) 8453-8468
    • Efficient calculation of gas diffusivity in single-component and binary mixtures of spherical adsorbates in flexible 8MR zeolites, Rohan V. Awati, Peter I. Ravikovitch, and David S. Sholl, Journal of Physical Chemistry C, 119 (2015) 16596-16605
    • Prediction of adsorption properties of cyclic hydrocarbons in MOFs using DFT-derived force fields, Jason A. Gee and David S. Sholl, Journal of Physical Chemistry C, 119 (2015) 16920-16926
    • Modeling diffusion of linear hydrocarbons in silica zeolite LTA using transition path sampling, Salah Eddine Boulfelfel, Peter I. Ravikovitch, and David S. Sholl, Journal of Physical Chemistry C, 119 (2015) 15643-15653
    • Fluorinated carbide-derived carbon: More hydrophilic, yet apparently more hydrophobic, Amir H. Farmahini, David S. Sholl, and Suresh K. Bhatia, Journal of the American Chemical Society, 137 (2015) 5969-5979
    • Computational prediction of metal organic frameworks suitable for molecular infiltration as a route to development of conductive materials, Xiaowa Nie, Ambarish Kulkarni, and David S. Sholl, Journal of Physical Chemistry Letters, 6 (2015) 1586-1591
    • Molecular design of amorphous porous organic cages for enhanced gas storage, D. Evans, D. M. Huang, M. R. Hill, C. J. Sumby, D. S. Sholl, A. W. Thornton, and C. J. Doonan, J. Phys. Chem. C 119 (2015) 7746-7754
    • Selection of surface coatings for high H2 permeability group 5 metal membranes using first-principles calculations, Rongshun Zhu, Shiqiang Hao, and David S. Sholl, J. Phys. Chem. C 119 (2015) 7848-7855
    • Highly tunable molecular sieving and adsorption properties of mixed-linker zeolitic imidazolate frameworks, Kiwon Eum, Krishna C. Jayachandrababu, Fereshteh Rashidi, Ke Zhang, Johannes Leisen, Samuel Graham, Ryan P. Lively, Ronald R. Chance, David S. Sholl, Christopher W. Jones and Sankar Nair, Journal of the American Chemical Society, 137 (2015) 4191-4197
    • Material properties and operating configurations of membrane reactors for propane dehydrogenation, Seung-Won Choi, Christopher W. Jones, Sankar Nair, David S. Sholl, Jason S. Moore, Yujun Liu, Ravindra S. Dixit, and John G. Prendegast, AIChE Journal, 61 (2015) 922-935
    • *The materials genome in action: identifying the performance limits for methane storage, Cory M. Simon, Jihan Kim, Diego A. Gomez-Gualdron, Jeffrey S. Camp, Yongchul G. Chung, Richard L. Martin, Rocio Mercado, Michael W. Deem, Dan Gunter, Maciej Haranczyk, David S. Sholl, Randall Q. Snurr, and Berend Smit, Energy & Environmental Science 8 (2015) 1190-1199
    • *Computation-ready, Experimental Metal-Organic Frameworks: A tool to enable high-throughput screening of nanoporous crystals, Yongchul G. Chung, Jeffrey Camp, Maciej Haranczyk, Benjamin J. Sikora, Wojciech Bury, Vaiva Krungleviciute, Taner Yildirim, Omar K. Farha, David S. Sholl, and Randall Q. Snurr, Chemistry of Materials, 26 (2014) 6185-6192
    • Powered by DFT: Screening methods that accelerate materials development for hydrogen in metals applications, Kelly M. Nicholson, Nita Chandrasekhar, and David S. Sholl, Accounts of Chemical Research, 47 (2014) 3275-3283
    • Control of metal organic framework crystal topology by ligand functionalization: Functionalized HKUST-1 derivatives, Yang Cai, Ambarish R. Kulkarni, You-Gui Huang, David S. Sholl, and Krista S. Walton, Crystal Growth and Design, 14 (2014) 6122-6128
    • Computational study of hydrogen induced lattice rearrangement and its influence on hydrogen permeance in Pd-Au alloys, Nita Chandrasekhar and David S. Sholl, J. Alloys Compounds, 609 (2014) 244-252
    • Crystal-size-dependent structural transitions in nanoporous crystals: Adsorption-induced transitions in ZIF-8, Zhang, J. A. Gee, D. S. Sholl, and R. P. Lively, J. Phys. Chem. C, 118 (2014) 20727-20733
    • Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8, V. Parkes, H. Demir, S. L. Teich-McGoldrick, D. S. Sholl, J. A. Greathouse, and M. D. Allendorf, Microporous and Mesoporous Materials, 194 (2014) 190-199
    • Thermal, oxidative and CO2 induced degradation of primary amines used for CO2 capture: Effect of alkyl linker on stability, A. Didas, R. Zhu, N. A. Brunelli, D. S. Sholl, and C. W. Jones, J. Phys. Chem. C, 118 (2014) 12302-12311
    • Quantitative computational screening of Pd-based intermetallic membranes for hydrogen separation, Nita Chandrasekhar and David S. Sholl, J. Membrane Science, 453 (2014) 516-524
    • Recent developments in first-principles force fields for molecules in nanoporous materials, Hanjun Fang, Hakan Demir, Preeti Kamakoti, and David S. Sholl, J. Materials Chemistry A, 2 (2014) 274-291
    • Predicting low pressure O2 adsorption in nanoporous framework materials for sensing applications, Todd R. Zeitler, Timothy van Heest, David S. Sholl, Mark D. Allendorf, and Jeffery A. Greathouse, ChemPhysChem 14 (2013) 3740-3750
    • **Exploring the framework hydrophobicity and flexibility of ZIF-8: From biofuel recovery to hydrocarbon separations, Ke Zhang, Ryan P. Lively, Chen Zhang, Ronald R. Chance, William J. Koros, David S. Sholl, and Sankar Nair, Journal of Physical Chemistry Letters, 4 (2013) 3618-3622
    • Characterization of the thermodynamic stability of solvated metal-organic framework polymorphs using molecular simulations, Jason A. Gee and David S. Sholl, Journal of Physical Chemistry C, 117 (2013) 20636-20642
    • Signatures of normal and anomalous diffusion in nanotube systems by NMR, Dvoyashkin, A. Wang, A. Katihar, J. Zang, G. I. Yuculen, S. Nair, D. S. Sholl, C. R. Bowers, and S. Vasenkov, Microporous and Mesoporous Materials, 178 (2013) 119-122
    • Efficient and accurate methods for characterizing effects of framework flexibility on molecular diffusion in zeolites: CH4 diffusion in eight member ring zeolites, Rohan V. Awati, Peter I. Ravikovitch, and David S. Sholl, Journal of Physical Chemistry C, 117 (2013) 13462-13473
    • MOF stability and gas adsorption as a function of exposure to water, humid air, SO2, and NO2, Sangil Han, Yougui Huang, Taku Watanabe, Sankar Nair, Krista S. Walton, David S. Sholl, and J. Carson Meredith, Microporous and Mesoporous Materials, 173 (2013) 86-91
    • Prediction of water adsorption in copper-based metal-organic frameworks using force fields derived from dispersion-corrected DFT calculations, Ji Zang, Sankar Nair, and David S. Sholl, Journal of Physical Chemistry C, 117 (2013) 7519-7525
    • *Adsorption and diffusion of small alcohols in zeolitic imidazolate frameworks ZIF-8 and ZIF-90, Jason A. Gee, Jaeyub Chung, Sankar Nair, and David S. Sholl, J. Phys. Chem. C, 117 (2013) 3169-3176
    • Thermodynamics of pore filling metal clusters in metal-organic frameworks: Pd in UiO-66, Lasse B. Vilhelmsen and David S. Sholl, J. Phys. Chem. Lett., 3 (2012) 3702-3706
    • First principles models of facilitating H2 transport through metal films using spillover, Shiqiang Hao and David S. Sholl, J. Phys. Chem. C, 117 (2013) 1217-1223
    • Rational tuning of water vapor and CO2 adsorption in highly stable Zr-based MOFs, Jasuja, Ji Zang, David S. Sholl, and Krista A. Walton, J. Phys. Chem. C 116 (2012) 23526-23532
    • Rapid prediction of hydrogen permeation through amorphous metal membranes: An efficient computational screening approach, Shiqiang Hao and David S. Sholl, Energy Env. Sci., 6 (2013) 232-240