1. A porous maze, David S. Sholl, Nature Chemistry 3 (2011) 429-430 (research highlight)[link]

2. Molecular simulations and theoretical predictions for adsorption and diffusion of CH4/H2 and CO2/CH4 mixtures in ZIFs, Jinchen Liu, Seda Keskin, David S. Sholl, and J. Karl Johnson, J. Phys. Chem. C 115 (2011) 12560-12566[link]

3. Osmotic ensemble methods for predicting adsorption-induced structural transitions in nanoporous materials using molecular simulation, Ji Zang, Sankar Nair and David S. Sholl, J. Chem. Phys. 134 (2011) 184103[link]

4. Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms ,Watanabe, T., T. A. Manz, et al. 2011 The Journal of Physical Chemistry C 115, 4824-4836 [link]

5. Pore size analysis of >250000 hypothetical zeolites ,Haldoupis, E., S. Nair, et al. 2011 Physical chemistry chemical physics : PCCP 13, 5053-5060 [link]

6. Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations? ,Keskin, S., T. M. van Heest, et al. 2010 ChemSusChem 3, 879-891 [link]

7. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials ,Manz, T. A. and D. S. Sholl. 2010 Journal of Chemical Theory and Computation 6, 2455-2468 [link]

8. Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations? ,Keskin, S., T. M. van Heest, et al. 2010 ChemSusChem 3, 879-891 [link]

9. Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms ,Watanabe, T., T. A. Manz, et al. 2011 The Journal of Physical Chemistry C 115, 4824-4836 [link]

10. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials ,Manz, T. A. and D. S. Sholl. 2010 Journal of Chemical Theory and Computation 6, 2455-2468 [link]

11. Molecular chemisorption on open metal sites in Cu[sub 3](benzenetricarboxylate)[sub 2]: A spatially periodic density functional theory study ,Watanabe, T. and D. S. Sholl. 2010 The Journal of Chemical Physics 133, 094509 [link]

12. Flexibility of Ordered Surface Hydroxyls Influences the Adsorption of Molecules in Single-Walled Aluminosilicate Nanotubes,, Ji Zang, Shaji Chempath, Sankar Nair, and David S. Sholl, J. Phys. Chem. Lett. 1 (2010) 1235-1240 [link]

13. Efficient calculation of diffusion limitations in metal organic framework materials: A tool for identifying materials for kinetic separations, Emmanuel Haldoupis, Sankar Nair, and David S. Sholl, J. Am. Chem. Soc., 132 (2010) 7528-7539[link]

14. Selecting metal organic frameworks as enabling materials in mixed matrix membranes for high efficiency natural gas purification, Seda Keskin and David S. Sholl, Energy Environ. Sci. 3 (2010) 343-351.

15. Computational Identification of a Metal Organic Framework for High Selectivity Membrane-based Gas Separations, Taku Watanabe, Seda Keskin, Sankar Nair, and David S. Sholl, Phys. Chem. Chem. Phys. 11 (2009) 11389-11394.

16. Efficient Methods for Screening of Metal Organic Framework Membranes for Gas Separations using Atomically-detailed Models, Seda Keskin and David S. Sholl, Langmuir 25 (2009) 11786-11795.

17. Atomically-detailed models of gas mixture diffusion through CuBTC membranes, Seda Keskin, Jinchen Liu, J. Karl Johnson, and David S. Sholl, Micro. Meso. Materials 125 (2009) 101-106.

18. Self-diffusion of Water and Simple Alcohols in Single-Walled Aluminosilicate Nanotubes, Ji Zang, Suchitra Konduri, Sankar Nair and David S. Sholl, ACS Nano 3  (2009) 1548-1556.

19. Carbon dioxide and methane transport in DDR zeolite: insights from molecular simulations into carbon dioxide separations in small pore zeolites, Sang Eun Jee and David S. Sholl, J. Am. Chem. Soc. 131 (2009) 7896-7904.

20. Progress, opportunities, and challenges for applying atomically-detailed modeling to molecular adsorption and transport in metal-organic framework materials, Seda Keskin, Jinchen Liu, Rees B. Rankin, J. Karl Johnson, and David S. Sholl, Ind. Eng. Chem. Res. 48 (2009) 2355-2371.

21. Molecular Simulations of Hydrogen and Methane Permeation Through Pore Mouth Modified Zeolite Membranes, Sang Eun Jee, Alan J.H. McGaughey, and David S. Sholl, Mol. Simulat. 35 (2009) 70-78.

22. Assessment of a Metal-Organic Framework Membrane for Gas Separation Using Atomically Detailed Calculations: CO₂, CH₄, N₂, H₂ mixtures in MOF-5, Seda Keskin and David S. Sholl, Ind. Eng. Chem. Res. 48 (2009) 914-922.

23. Atomistic simulations of CO2 and N2 diffusion in silica zeolites: The impact of pore size and shape, David Selassie, Disan Davis, Jayme Dahlin, Eric Feise, Greg Haman, David S. Sholl, and Daniela Kohen, J. Phys. Chem. C, 112 (2008) 16521.

24. Testing the Accuracy of Correlations for Multi-component Mass Transport of Adsorbed Gases in Metal Organic Frameworks: Diffusion of H₂/CH₄ Mixtures in CuBTC, Seda Keskin, Jinchen Liu, J. Karl Johnson, and David S. Sholl, Langmuir, 24 (2008) 8254.

25. Atomically-detailed Simulations of Surface Resistances to Transport of CH₄, CF₄, and C₂H₆ through Silicalite Membranes, David A. Newsome and David S. Sholl, Micro. Meso. Materials, 107 (2008) 286-295.

26. Screening Metal-Organic Framework Materials for Membrane-based Methane/Carbon Dioxide Separations, Seda Keskin, David S. Sholl,  J. Phys. Chem. C., 111 (2007) 14055.

27. Scalable fabrication of carbon nantube/polymer nancomposite membranes for high flux gas transport, Sangil Kim, Joerg R. Jinschek, Haibin Chen, David S. Sholl, and Eva Marand, Nano Lett., 7 (2007) 2806-2811.

28. Examining the Accuracy of Ideal Adsorbed Solution Theory without Curve-fittting Using Transition Matrix Monte Carlo, Haibin Chen  and David S. Sholl, Langmuir, 23 (2007) 6431-6437.

29. Molecular Dynamics Simulations of Mass Transfer Resistance in Grain Boundaries of Twinned Zeolite Membranes, David A. Newsome and David S. Sholl, J. Phys. Chem. B 110 (2006) 22681-22689.

30. Influences of Interfacial Resistances on Gas Transport Through Carbon Nanotube Membranes, David A. Newsome and David S. Sholl, Nano Lett. 6(2006) 2150-2153.

31. Understanding Macroscopic Diffusion of Adsorbed Molecules in Crystalline Nanoporous Materials via Atomistic Simulations, David S. Sholl, Acc. Chem. Res. 39 (2006) 403-411.

32. Making High-Flux Membranes with Carbon Nanotubes, David S. Sholl and J. Karl Johnson, Science, 312 (2006), 1003. "Perspective Article"

33. Testing Predictions of Macroscopic Binary Diffusion Coefficients Using Lattice Models with Site Heterogeneity, David S. Sholl, Langmuir, 22 (2006) 3707.

34. Predictions of Selectivity and Flux for CH₄/H₂ Separations Using Single Walled Carbon Nanotubes as Membranes, Haibin Chen and David S. Sholl, J. Membrane Sci., 269 (2006) 152-160.

35. Efficient Simulation of Binary Adsorption Isotherms using Transition Matrix Monte Carlo, Haibin Chen and David S. Sholl, Langmuir, 22 (2006) 709-716.

36. Adsorption and Diffusion of Carbon Dioxide and Nitrogen through Single Walled Carbon Nanotube membranes, Anastasios I. Skoulidas, David S. Sholl, and J. Karl Johnson, J. Chem. Phys., 124 (2006) 054708.

37. Transport Diffusion of Gases Is Rapid In Flexible Carbon Nanotubes, Haibin Chen, J. Karl Johnson and David S. Sholl, J. Phys. Chem. B, 110 (2006) 1971-1975.

38. Comparisons of Diffusive and Viscous Contributions to Transport Coefficients of Light Gases in Single-Walled Carbon Nanotubes, Suresh K. Bhatia, Haibin Chen, and David S. Sholl, Molecular Simulation, 31 (2005) 643-649.

39. Self Diffusion and Transport Diffusion of Light Gases in Metal Organic Framework Materials Assessed Using Molecular Dynamics Simulations, Anastasios Skoulidas and David S. Sholl,  J. Phys. Chem. B, 109 (2005) 15760-15768.

40. Predictive Assessment of Surface Resistances in Zeolite Membranes Using Atomically Detailed Models, David Newsome and David Sholl,  J. Phys. Chem. B, 109 (2005) 7237-7244.

41. Concentration Dependence of Transport Diffusion of Ethane in Silicalite: A Comparison Between Neutron Scattering Experiments and Atomically-Detailed Simulations, Shang-Shan Chong, Herve Jobic, Marie Plazanet and David Sholl, Chem. Phys. Lett., 408 (2005) 157-161.

42. Multiscale Models of Sweep Gas and Porous Support Effects on Zeolite Membranes, Anastasios I. Skoulidas and David S. Sholl, AIChE J., 51 (2005) 867-877

43. Kinetics of H₂ desorption from C₆₀, S. A. FitzGerald, R. Hannachi, D. Sethna, M. Rinkoski, Kurt K. Sieber, and David S. Sholl, Phys. Rev. B, 71 (2005) 045415

44. Determination of concentration dependent transport diffusivity of CF4 in silicalite by neutron scattering experiments and molecular dynamics simulations, Hervé Jobic, Anastasios I. Skoulidas, and David S. Sholl, J. Phys. Chem. B, 108 (2004) 10613-10616.

45. Rapid Diffusion of CH₄/H₂ Binary Mixtures in Carbon Nanotubes, Haibin Chen and David S. Sholl, J. Am. Chem. Soc., 126 (2004) 7778-7779.

46. Molecular Dynamics of self, corrected, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity. Anastasios I. Skoulidas, David S. Sholl, J. Phys. Chem. A, 107 (2003) 10132-10141

47. Comparing Atomistic Simulations and Experimental Measurements for CH₄/CF₄ Mixture Permeation Through Silicalite Membranes Anastasios I. Skoulidas, Travis C. Bowen, Christopher M. Doelling, John L. Falconer, Richard D. Noble, and David S. Sholl, J. Membrane Sci. 227 (2003) 123-136.

48. Correlation effects in diffusion of CH₄/CF₄ mixtures in MFI zeolite. A study linking MD simulations with the Maxwell-Stefan formulation. Anastasios I. Skoulidas, David S. Sholl, and R. Krishna, Langmuir 19 (2003) 7977-7988

49. Mechanisms and Rates of Interstitial H₂ Diffusion in Crystalline C₆₀ Blas P. Uberuaga, Arthur F. Voter, Kurt Ken Sieber, and David S. Sholl, Phys. Rev. Lett. 91 (2003) 105901

50. Monte Carlo Simulation of Single- and Binary-Component Adsorption of CO₂, N₂, and H₂ in Zeolite Na-4A, E. Demet Akten, Ranjani Siriwardane, and David S. Sholl, Energy and Fuels, Energy and Fuels, 17 (2003) 977-983.

51. Diffusivities of Ar and Ne in Carbon Nanotubes, David M. Ackerman, Anastasios I. Skoulidas, David S. Sholl, and J. Karl Johnson, Molecular Simulation, 29 (2003) 677

52. Rapid Transport of Gases in Carbon Nanotubes, Anastasios I. Skoulidas, David M. Ackerman, J. Karl Johnson, and David S. Sholl, Physical Review Letters, 89 (2002) 185901.

53. Analysis of Binary Transport and Self-Diffusivities in a Lattice Model for Silicalite, David Blanco Maceiras and David S. Sholl, Langmuir, 18 (2002) 7393-7400.

54. Atomistic Simulations of CO₂ and N₂ Adsorption in Silica Zeolites: The Impact of Pore Size and Shape, Anne Goj, David S. Sholl, E. Demet Akten, and Daniela Kohen, J. Phys. Chem. B, 106 (2002) 8367-8375.

55. Can Chiral Single Walled Nanotubes Be Used As Enantiospecific Adsorbents?, Timothy D. Power, Anastasios I. Skoulidas, and David S. Sholl, J. Am. Chem. Soc., 124 (2002) 1858-1859.

56. Transport Diffusivities of CH₄, CF₄, He, Ne, Ar, Xe, and SF₆ in Silicalite From Atomistic Simulations, Anastasios I. Skoulidas and David S. Sholl, J. Phys. Chem. B., 106 (2002) 5058-5067.

57. Adsorption and Separation of Hydrogen Isotopes in Carbon Nanotubes: Multicomponent Grand Canonical Monte Carlo Simulations, Sivakumar R. Challa, David S. Sholl, and J. Karl Johnson, Journal of Chemical Physics, 116 (2002) 814-824.

58. A Comparison of Atomistic Simulations and Experimental Measurements of Light Gas Permeation Through Zeolite Membranes, Travis C. Bowen, John L. Falconer, Richard D. Noble, Anastasios I. Skoulidas, and David S. Sholl, Industrial and Engineering Chemistry Research, 41 (2002) 1641-1650.

59. Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular Dynamics, Anastasios I. Skoulidas and David S. Sholl, Journal of Physical Chemistry B, 105 (2001) 3151-3154.

60. Light Isotope Separation in Carbon Nanotubes Through Quantum Molecular Sieving, Sivakumar R. Challa, David S. Sholl, and J. Karl Johnson, Physical Review B, 63 (2001) 245419.

61. Predicting Single-Component Permeance Through Macroscopic Zeolite Membranes from Atomistic Simulations, David S. Sholl, Industrial and Engineering Chemistry Research, 39 (2000) 3737.

62. Kinetics of Hard Sphere and Chain Adsorption into Circular and Elliptical Pores, Anastasios I. Skoulidas and David S. Sholl, Journal of Chemical Physics, 113 (2000) 4379.

63.  Influences of Concerted Cluster Diffusion on Single File Diffusion of CF₄ in AlPO₄-5 and Xe in AlPO₄-31, David S. Sholl and Cha Kun Lee, Journal of Chemical Physics, 112 (2000) 817.

64. Modeling Single-Component Permeation Through A Zeolite Membrane from Atomic-scale Principles, David S. Sholl, in "Nanoporous Materials II", A Sayari, M. Jaroniec, and T. Pinnavia (eds.). Elsevier, Amsterdam (2000).

65. Quantum Sieving in Carbon Nanotubes and Zeolites, Qinyu Wang, Sivakumar Challa, David S. Sholl, and J. Karl Johnson, Physical Review Letters 82 (1999) 956.

66. Characterization of Molecular Cluster Diffusion in AlPO₄-5 Using Molecular Dynamics, David S. Sholl, Chemical Physics Letters, 305 (1999) 269.

67. Characterizing Adsorbate Passage in Molecular Sieve Pores, David S. Sholl, Chemical Engineering Journal, 74 (1999) 25.

68.  Concerted Diffusion of Molecular Clusters in a Molecular Sieve, David S. Sholl and Kristen A. Fichthorn, Physical Review Letters 79 (1997) 3569.

69. Normal, Single-File, and Dual-Mode Diffusion of Binary Adsorbate Mixtures in AlPO₄-5, David S. Sholl and Kristen A. Fichthorn, Journal of Chemical Physics 107 (1997) 4384.

70. The Effect of Correlated Flights in Particle Mobilities During Single-File Diffusion, David S. Sholl and Kristen A. Fichthorn, Physical Review E 55 (1997) 7753.

[Back to Top]