Over 100 citations:

1. Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations ,Skoulidas, A. I. and D. S. Sholl. 2005 Journal of Physical Chemistry B 109, 15760-15768 [link]

2. TCE dechlorination rates, pathways, and efficiency of nanoscale iron particles with different properties ,Liu, Y. Q., S. A. Majetich, et al. 2005 Environmental Science & Technology 39, 1338-1345 [link]

3. Chiral selection on inorganic crystalline surfaces ,Hazen, R. M. and D. S. Sholl. 2003 Nature Materials 2, 367-374 [link]

4. Naturally chiral metal surfaces as enantiospecific adsorbents ,Sholl, D. S., A. Asthagiri, et al. 2001 Journal of Physical Chemistry B 105, 4771-4782 [link]

5. Transport diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in silicalite from atomistic simulations ,Skoulidas, A. I. and D. S. Sholl. 2002 Journal of Physical Chemistry B 106, 5058-5067 [link]

6. Rapid transport of gases in carbon nanotubes ,Skoulidas, A. I., D. M. Ackerman, et al. 2002 Physical Review Letters 89 [link]

7. Quantum sieving in carbon nanotubes and zeolites ,Wang, Q. Y., S. R. Challa, et al. 1999 Physical Review Letters 82, 956-959

Over 50 citations:

1. Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal-Organic Framework Materials ,Keskin, S., J. Liu, et al. 2009 Industrial & Engineering Chemistry Research 48, 2355-2371 [link]

2. Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations ,Keskin, S. and D. S. Sholl. 2007 JOURNAL OF PHYSICAL CHEMISTRY C 111, 14055-14059 [link]

3. Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage ,Alapati, S. V., J. K. Johnson, et al. 2007 Physical Chemistry Chemical Physics 9, 1438-1452 [link]

4. Making high-flux membranes with carbon nanotubes ,Sholl, D. S. and J. K. Johnson. 2006 Science 312, 1003-1004 [link]

5. Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations ,Sholl, D. S. 2006 Accounts of Chemical Research 39, 403-411 [link]

6. Predictions of selectivity and flux for CH4/H-2 separations using single walled carbon nanotubes as membranes ,Chen, H. B. and D. S. Sholl. 2006 Journal of Membrane Science 269, 152-160 [link]

7. Transport diffusion of gases is rapid in flexible carbon nanotubes ,Chen, H. B., J. K. Johnson, et al. 2006 Journal of Physical Chemistry B 110, 1971-1975 [link]

8. Identification of destabilized metal hydrides for hydrogen storage using first principles calculations ,Alapati, S. V., J. K. Johnson, et al. 2006 Journal of Physical Chemistry B 110, 8769-8776 [link]

9. Prediction of hydrogen flux through sulfur-tolerant binary alloy membranes ,Kamakoti, P., B. D. Morreale, et al. 2005 Science 307, 569-573 [link]

10. Assessment of heterochiral and homochiral glycine adlayers on Cu(110) using density functional theory ,Rankin, R. B. and D. S. Sholl. 2004 Surface Science 548, 301-308 [link]

11. Enantioselective separation on a naturally chiral surface ,Horvath, J. D., A. Koritnik, et al. 2004 Journal of the American Chemical Society 126, 14988-14994 [link]

12. Rapid diffusion of CH4/H-2 mixtures in single-walk carbon nanotubes ,Chen, H. B. and D. S. Sholl. 2004 Journal of the American Chemical Society 126, 7778-7779 [link]

13. Correlation effects in diffusion of CH4/CF4 mixtures in MFI zeolite. A study linking MD simulations with the Maxwell-Stefan formulation ,Skoulidas, A. I., D. S. Sholl, et al. 2003 Langmuir 19, 7977-7988 [link]

14. Molecular dynamics Simulations of self-diffusivities, corrected diffusivities, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity ,Skoulidas, A. I. and D. S. Sholl. 2003 Journal of Physical Chemistry A 107, 10132-10141 [link]

15. Monte Carlo simulation of single- and binary-component adsorption of CO2, N-2, and H-2 in zeolite Na-4A ,Akten, E. D., R. Siriwardane, et al. 2003 Energy & Fuels 17, 977-983 [link]

16. Diffusivities of Ar and Ne in carbon nanotubes ,Ackerman, D. M., A. I. Skoulidas, et al. 2003 Molecular Simulation 29, 677-684 [link]

17. Atomistic simulations of CO2 and N-2 adsorption in silica zeolites: The impact of pore size and shape ,Goj, A., D. S. Sholl, et al. 2002 Journal of Physical Chemistry B 106, 8367-8375 [link]

18. Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations ,Challa, S. R., D. S. Sholl, et al. 2002 Journal of Chemical Physics 116, 814-824

19. Direct tests of the Darken approximation for molecular diffusion in zeolites using equilibrium molecular dynamics ,Skoulidas, A. I. and D. S. Sholl. 2001 Journal of Physical Chemistry B 105, 3151-3154 [link]

20. Light isotope separation in carbon nanotubes through quantum molecular sieving ,Challa, S. R., D. S. Sholl, et al. 2001 Physical Review B 63 [link]

21. A generalized surface hopping method ,Sholl, D. S. and J. C. Tully. 1998 Journal of Chemical Physics 109, 7702-7710

22. Adsorption of chiral hydrocarbons on chiral platinum surfaces ,Sholl, D. S. 1998 Langmuir 14, 862-867

23. Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5 ,Sholl, D. S. and K. A. Fichthorn. 1997 Journal of Chemical Physics 107, 4384-4389

24. Concerted diffusion of molecular clusters in a molecular sieve ,Sholl, D. S. and K. A. Fichthorn. 1997 Physical Review Letters 79, 3569-3572

25. Diffusion of Clusters of Atoms and Vacancies on Surfaces and the Dynamics of Diffusion Driven Cluster Coarsening,Sholl, D. S. and R. T. Skodje. 1995 Physical Review Letters 75, 3158-3161