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Recently published papers

1. Computational prediction of durable amorphous metal membranes for H2 purification, Shiqiang Hao and David S. Sholl, Journal of Membrane Science, 381 (2011) 192-196[link]

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

3. 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]

4. 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]

5. Chemical speciation of adsorbed glycine on metal surfaces, Jeong Woo Han, Joanna N. James and David S. Sholl, J. Chem. Phys. 135 (2011) 034703[link]

6. Using First-principles Models to Advance Development of Metal Membranes for High Temperature Hydrogen Purification, Sunggu Kang, Shiqiang Hao, and David S. Sholl, in Membrane Science and Technology vol. 14., S. Ted Oyama and Susan M. Stagg-Williams (eds.), Elsevier, Amsterdam, p. 309-331.[link]

7. First principles screening of PdCuAg ternary alloys as H2 purification membranes, Chen Ling, Lymarie Semidey-Flecha, and David S. Sholl, J. Membrane Science, 371 (2011) 189-196[link]

8. Surface reactions of AsH3, H2Se, and H2S on the Zn2TiO4(010) surface, Shiqiang Hao, Rees B. Rankin, J. Karl Johnson, and David S. Sholl, Surface Science, 605 (2011) 818-823[link]

9. Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics, Ki Chul Kim, Anant D. Kulkarni, J. Karl Johnson, and David S. Sholl, Physical Chemistry Chemical Physics, 13 (2011) 7218-7229[link]

10. Density functional theory study of H and CO adsorption on K-promoted Mo2C surfaces, Jeong Woo Han, Liwei Li, and David S. Sholl, J. Physical Chemistry C, 115 (2011) 6870-6876 [link]

11. 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]

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

13. Chirality and Rotation of Asymmetric Surface-Bound Thioethers ,Tierney, H. L., J. W. Han, et al. 2011 The Journal of Physical Chemistry C 115, 897-901 [link]

14. AZn 2 (BH 4 ) 5 (A = Li, Na) and NaZn(BH 4 ) 3 : Structural Studies ,Cerny, R., K. Chul Kim, et al. 2010 The Journal of Physical Chemistry C 114, 19127-19133 [link]

15. Role of Schottky Defects in Hydrogen and Metal Diffusion in NaH, MgH 2 , and NaMgH 3 ,Hao, S. and D. S. Sholl. 2010 The Journal of Physical Chemistry Letters 1, 2968-2973 [link]

16. Predicting, Fabricating, and Permeability Testing of Free-Standing Ternary Palladium-Copper-Gold Membranes for Hydrogen Separation ,Coulter, K. E., J. D. Way, et al. 2010 The Journal of Physical Chemistry C 114, 17173-17180 [link]

17. 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]

18. Detailed first-principles models of hydrogen permeation through PdCu-based ternary alloys ,Semidey-Flecha, L., C. Ling, et al. 2010 Journal of Membrane Science 362, 384-392 [link]

19. 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]

20. Predicting impurity gases and phases during hydrogen evolution from complex metal hydrides using free energy minimization enabled by first-principles calculations. ,Kim, K. C., M. D. Allendorf, et al. 2010 Physical chemistry chemical physics : PCCP 12, 9918-9926 [link]

21. First-Principles Characterization of Amorphous Phases of MB 12 H 12 , M = Mg, Ca ,Kulkarni, A. D., L.-L. Wang, et al. 2010 The Journal of Physical Chemistry C 114, 100809140757000 [link]

22. 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]

23. Enantiospecific adsorption of amino acids on hydroxylated quartz (10 1 0). ,Han, J. W. and D. S. Sholl. 2010 Physical chemistry chemical physics : PCCP 12, 8024-8032 [link]

24. A Dimensionless Reaction Coordinate For Quantifying the Lateness of Transition States, Thomas A. Manz and David S. Sholl, J. Comput. Chem. 31 (2010) 1528-1541 [link]

25. 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]

26. 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. [link]

27. Comparison of first principles calculations and experiments for hydrogen permeation through amorphous ZrNi and ZrNiNb films, Shiqiang Hao and David S. Sholl , J. Membr. Sci. 350 (2010) 402-409. [link]

28. Crystal structures and thermodynamic investigations of LiK(BH4)2, KBH4, and NaBH4 from first-principles calculations, Ki Chul Kim and David S. Sholl , J. Phys. Chem. C 114 (2010) 678-686. [link]

29. First-principles evaluation of carbon diffusion in Pd and Pd-based alloys, Chen Ling and David S. Sholl , Phys. Rev. B 80 (2009) 214202. [link]

30. 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. [link]

31. The role of interstitial H2 in hydrogen diffusion in light metal borohydrides, Shiqiang Hao and David S. Sholl , Phys. Chem. Chem. Phys. 11 (2009) 11106-11109. [link]

32. 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. [link]

33. Developing Chiral Surfaces for Enantioselective Chemical Processing, David S. Sholl and Andrew J. Gellman , AIChE J. 55 (2009) 2484-2490. [link]

34. Enantiospecific Adsorption of Amino Acids on Hydroxylated Quartz (0001), Jeong Woo Han and David S. Sholl , Langmuir 25 (2009) 10737-10745. [link]

35. 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. [link]

36. Self-diffusion and macroscopic diffusion of hydrogen in amorphous metals from first-principles calculations, Shiqiang Hao and David S. Sholl , J. Chem. Phys. 130 (2009) 244705. [link]

37. Importance of Kinetics in Surface Alloying: A Comparison of the Diffusion Pathways of Pd and Ag Atoms on Cu(111), Darin O. Bellisario , Jeong Woo Han , Heather L. Tierney , Ashleigh E. Baber , David S. Sholl , and E. Charles H. Sykes , J. Phys. Chem. C 113 (2009) 12863-12869. [link]

38. Nanoscale design to enable the revolution in renewable energy, Jason Baxter , Zhixi Bian , Gang Chen , David Danielson , Mildred S. Dresselhaus , Andrei G. Fedorov , Timothy S. Fisher , Christopher W. Jones , Edward Maginn , Uwe Kortshagen , Arumugam Manthiram , Arthur Nozik , Debra Rolison , Timothy Sands , Li Shi , David Sholl , Yiying Wu , Energy Environ. Sci. 2 (2009) 559-588. [link]

39. 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. [link]

40. Predictions of H isotope separation using crystalline and amorphous metal membranes: A computational approach, Lymarie Semidey-Flecha , Shiqiang Hao , and David S. Sholl , J. Taiwan Inst. Chem. Eng. 40 (2009) 246-252. [link]

41. 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. [link]

42. Selection of dopants to enhance hydrogen diffusion rates in MgH2 and NaMgH3, Shiqiang Hao and David S. Sholl , Appl. Phys. Lett. 94 (2009) 171909. [link]

43. Assessing nanoparticle size effects on metal hyride thermodynamics using the Wulff construction, Ki Chul Kim , Bing Dai , J. Karl Johnson , and David S. Sholl , Nanotechnology 20 (2009) 204001. [link]

44. Step decoration of chiral metal surfaces, Jeong Woo Han , John R. Kitchin , and David S. Sholl , J. Chem. Phys. 130 (2009) 124710. [link]

45. Probing Hydrogen Interactions with Amorphous Metals Using First-Principles Calculations, Shiqiang Hao , M. Widom , and David S. Sholl , J. Phys. Condensed Matter 21 (2009) 115402. [link]

46. 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. [link]

47. First principles investigation of metal sulfides as membranes in hydrogen purification, Chen Ling and David S. Sholl , J. Membr. Sci. 329 (2009) 153-159. [link]

48. 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. [link]

49. 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. [link]

50. Density functional theory studies of alloys in heterogeneous catalysis, John R. Kitchin , Spencer D. Miller , and David S. Sholl , Chemical Modelling: Applications and Theory 5 (2008) , 150-181. [link]

51. Hydrogen diffusion in MgH2 and NaMgH3 via concerted motions of charged defects, Shiqiang Hao and David S. Sholl , Appl. Phys. Lett. 93 (2008) 251901. [link]

52. Influence of Surface Reactions on Complex Hydride Reversibility, Bing Dai , Rees B. Rankin , J. Karl Johnson , Mark D. Allendorf , David S. Sholl , Nikolai Zarkevich , and Duane D. Johnson , J. Phys. Chem. C 112 (2008) 18270. [link]

53. The structure and reactivity of 2-butanol on Pd(111), Feng Gao , Yilin Wang , Luke Burkholder , Carol Hirschmugl , Dilano Saldin , Hun Chuk Poon , David S. Sholl , Joanna N. James and Wilfred T. Tysoe , Surf. Sci. 602 (2008) 2264-2270. [link]

54. 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. [link]

55. Using First-principles Calculations to Accelerate Materials Discovery for Hydrogen Purification Membranes by Modeling Amorphous Metals, Shiqiang Hao and David S. Sholl , Energy and Environ. Sci. , 1 (2008) 175. [link]

56. The Physical-chemical Properties of Cinchona Alkaloids Responsible for their Unique Performance in Chiral Caralysis, Larry Mink , Zhen Ma , Ryan A. Olsen , Joanna James , David S. Sholl , Leonard J. Mueller , and Francisco Zaera , Topics in Catalysis. , 48 (2008) 120. [link]

57. The real structure of natuarally chiral Cu{643}, Ashleigh E. Baber , Andrew J. Gellman , David S. Sholl , and E Charles H. Sykes , J. Phys. Chem. C , 112 (2008) 11086. [link]

58. 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. [link]

59. First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0001), Jeong Woo Han , Joanna N. James , and David S. Sholl , Surf. Sci. , 602 (2008) 2478. [link]

60. DFT characterization of adsorption and diffusion mechanisms of H, As , S , and Se on the zinc orthotitanate (010) surface , Rees B. Rankin , Shiqiang Hao , David S. Sholl , and J. Karl Johnson , Surf. Sci. , 602 (2008) 1877. [link]

61. Characterization of Enantiospecific Chemisorption on Chiral Cu Surfaces Vicinal to Cu(111) and Cu(100) using Density Functional Theory, Bhawna Bhatia and David S. Sholl , J. Chem. Phys. , 128 (2008) 144709. [link]

62. Combining Density Functional Theory and Cluster Expansion Methods to Predict H2 Permeance Through Pd-Based Binary Alloy Membranes, Lymarie Semidey-Flecha and David S. Sholl , J. Chem. Phys. , 128 (2008) 144701. [link]

63. Characterization of Bulk Structure in Zinc Orthotitanate: A Density Functional Theory of EXAFS Investigation, Rees B. Rankin , Andrew Campos , Hanjing Tian , Ranjani Siriwardane , Amitava Roy , James J. Spivey , David S. Sholl , and J. Karl Johnson , J. Am. Ceram. Soc. , 91 (2008) 584-590. [link]

64. First principles study of experimental and hypothetical Mg(BH4)2 crystal structures, Bing Dai , David S. Sholl , and J. Karl Johnson , J. Phys. Chem. C , 112 (2008) 4391-4395. [link]

65. Large-scale screening of metal hydride mixtures for high-capacity hydrogen storage from first-principles, Sudhakar V Alapati , J. Karl Johnson , and David S. Sholl , J. Phys. Chem. C , 112 (2008) 5258-5262. [link]

66. Density Functional Theory Calculations of the Surface Structure of the Inverse Spinel Zinc Orthotitanate, Rees B. Rankin , David S. Sholl , and Karl Johnson , J. Phys. Condensed Matt. , 20 (2008) 095001. [link]

67. Density Functional Theory studies of dehydrogenated and zwitterionic glycine and alanine in Pd and Cu surfaces, Joanna N. James , David S. Sholl , J. Mol. Catal. A , 281 (2008) 44-48. [link]

68. Theoretical studies of chiral adsorption on solid surfaces, Joanna N. James and David S. Sholl , Current Opinions in Coll. Inter. Sci. , 13 (2008) 60-64. [link]

69. 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. [link]