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Full list of 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. 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]

  25. 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]

  26. 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]

  27. 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.

  28. 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.

  29. 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.

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

  31. 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.

  32. 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.

  33. 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.

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

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

  36. 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.

  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.

  38. 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.

  39. 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.

  40. 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.

  41. 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.

  42. 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.

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

  44. 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.

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

  46. 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.

  47. 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.

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

  49. 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.

  50. 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.

  51. 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.

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

  53. 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.

  54. 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.

  55. 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.

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

  57. 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.

  58. 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.

  59. 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.

  60. 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.

  61. 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.

  62. 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.

  63. 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.

  64. 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.

  65. 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.

  66. 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.

  67. 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.

  68. 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.

  69. 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.

  70. 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.

  71. First principles screening of destabilized metal hydrides for high capacity H2 storage using scandium, Sudhakar Alapati, J. Karl Johnson, and David S. Sholl, J. Alloys Compound 446-447 (2007) 23-27.

  72. Experimental and Computational Prediction of H2 Transport Properties of Pd4S, Bryan D. Morreale, Bret H. Howard, Osemwengie Iyoha, Robert M. Enick, Chen Ling, David S. Sholl,  Ind. Eng. Chem. Res., 46 (2007) 6319.

  73. Density Functional Theory study of b-hydride elimination of ethyl on flat and stepped Cu surfaces, Xin Li, Andrew J. Gellman, David S. Sholl,  J. Chem. Phys., 127 (2007) 144710.

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

  75. Using first-principles calculations to predict surface resistances to H2 transport through metal alloy membranes, Chen Ling, David S. Sholl,  J. Membr. Sci., 303 (2007) 162.

  76. Using Density Functional Theory to Study Hydrogen Diffusion in Metals: A Brief Overview, David S. Sholl, J. Alloys Compounds, 446-447 (2007) 462.

  77. Stability analysis of doped materials for reversible hydrogen storage in destabilized metal hydrides, Sudhakar V Alapati, J. Karl Johnson, and David S. Sholl, Phys. Rev. B, 76 (2007) 104108.

  78. 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.

  79. Soaking it all up, David S. Sholl, Materials Today, 10 (2007) 61.

  80. Tuning Selectivity in Adsorption on Composite Chiral Surfaces, Pawel Szabelski and David S. Sholl, J. Phys. Chem C., 111 (2007) 11936-11942.

  81. Chiral separation on a model adsorbent with periodic surface heterogeneity, Pawel Szabelski and David S. Sholl, J. Chem. Phys., 126 (2007) 1447909.

  82. 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.

  83. Brownian Dynamics simulations of copolymer-stabilized nanoparticles in the presence of an oil-water interface, Abdulwahab S. Almusallam and David S. Sholl, J. Colloid Interface Sci, 313 (2007) 345-352.

  84. First Principles Investigation of Adsorption and Dissociation of Hydrogen on Mg2Si Surfaces, Bing Dai, David S. Sholl, and J. Karl Johnson, J. Phys. Chem. C, 11 (2007) 6910-6916.

  85. Using first principles calculations to identify new destabilized metal hydride reactions for reversible storage, Sudhakar V. Alapati, J. Karl Johnson, and David S. Sholl, Phys. Chem. Chem. Phys., 9 (2007) 1438-1452.

  86. Predicting Reaction Equilibria for Destabilized Metal Hydride Decomposition Reactions for Reversible Hydrogen Storage, Sudhakar V Alapati, J. Karl Johnson and David S. Sholl, J. Phys. Chem. C, 111 (2007) 1584-1591.

  87. Dense Metal Membranes for Production of High Purity Hydrogen, David S. Sholl and Y. H. Ma, MRS Bulletin, 31 (2006) 770-773.

  88. Applications of Density Functional Theory to Heterogeneous Catalysis, David S. Sholl, Chemical Modelling: Applications and Theory, 4 (2006) 108-160.

  89. 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.

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

  91. Structures of Dense Glycine and Alanine Adlayers on Chiral Cu(3,1,17) Surfaces, Rees B. Rankin and David S. Sholl, Langmuir, 22 (2006) 8096.

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

  93. Bromine Atom Diffusion on Stepped and Kinked Copper Surfaces, D. M. Rampulla, A. J. Gellman and David. S. Sholl, Surf. Sci. 600 (2006) 2171-2177.

  94. Towards Computational Screening of Ternary Metal Alloys for Hydrogen Purification Membranes, Preeti Kamakoti and David S. Sholl, J. Membrane Sci. 279 (2006) 94-99.

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

  96. Pt Thin Films on the Polar LaAlO3(100) Surface: A First-Principles Study, Aravind Asthagiri and David Sholl, Phys. Rev. B, 73 (2006) 125432.

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

  98. Identification of Destabilized Metal Hydrides for Hydrogen Storage Using First Principles Calculations, Sudhakar V. Alapati, J. Karl Johnson and David S. Sholl, J. Phys. Chem. B, 110 (2006) 8769.

  99. First Principles Studies of Chiral Step Reconstructions of Cu(100) by Adsorbed Glycine and Alanine, Rees B. Rankin and David S. Sholl,  J. Chem. Phys,  124 (2006) 074703.

  100. 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.

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

  102. First Principles Study of Adsorption and Dissociation of CO on W(111), Liang Chen, David S. Sholl, and J. Karl Johnson, J. Phys. Chem. B, 110 (2006) 1344-1349.

  103. Using b-hydride Elimination to Test Propositions for Characterizing Surface Catalyzed Reactions, Xin Li, Andrew J. Gellman and David S. Sholl, Surf. Sci. Lett., 600 (2006) L25-L28.

  104. 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.

  105. 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.

  106. Quantitative Assessment of Hydrogen Diffusion by Activated Hopping and Quantum Tunneling in Ordered Intermetallics, Bhawna Bhatia and David S. Sholl, Phys. Rev. B., 72 (2005) 224302.

  107. Enantiospecific Chemisorption of Small Molecules on Intrinsically Chiral Cu Surfaces, Bhawna Bhatia and David S. Sholl, Angew. Chemie Int. Ed., 44 (2005) 7761-7764.

  108. 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, Mol. Simulat., 31 (2005) 643-649.

  109. Structures of Enantiopure and Racemic Glycine and Alanine Adlayers on Cu(110) and Cu(100) Surfaces, Rees B. Rankin and David S. Sholl,  J. Phys. Chem. B, 109 (2005) 16764-16773.

  110. 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.

  111. 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.

  112. Brownian Dynamics Study of Polymer Stabilized Particles, Nanotechnology, Wahab Almusallam and David Sholl. Nanotechnology, 16 (2005) S409-S415.

  113. DFT Study of Pt adsorption on low index SrTiO3 surfaces: SrTiO3 (100), SrTiO3 (111), SrTiO3 (110), Aravind Asthagiri and David Sholl, Surf. Sci., 581 (2005) 66-87.

  114. Chemisorption and Diffusion of Hydrogen and Nickel on Flat and Stepped Nickel Surfaces, Bhawna Bhatia and David Sholl,  J Chem Phys., 122  (2005) 204707.

  115. 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.

  116. Structure and Binding Site of Acetate on Pd(111) Determined Using Density Functional Theory and Low Energy Electron Diffraction, Joanna James, Dilano K Saldin, T. Zheng, W.T. Tysoe, and David S. Sholl, Catalysis Today, 105 (2005) 74-77.

  117. The Structure of Formate Species on Pd(111) Calculated by Density Functional Theory and Determined Using Low Energy Electron Diffraction, T. Zheng, D. Stacchiola, J. James, D. S. Sholl, and W. T. Tysoe, Surf. Sci., 574 (2005) 166-174.

  118. TCE Dechlorination Rates, Pathways, and Efficiency of Nanoscale Iron Particles with Different Properties, Yueqiang Liu, Sara Majetich, Krzysztof Matyjaszewski, Robert D. Tilton, David S. Sholl, and Gregory V. Lowry, Env. Sci. & Tech., 39 (2005) 1338-1345

  119. 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

  120. Orientation of ethoxy, mono-, di-, and tri-fluoroethoxy on Cu(111): A DFT study, Xin Li, Andrew J. Gellman, and David S. Sholl, J. Mol. Catal. A, 228 (2005) 77-82

  121. Prediction of hydrogen flux through sulfur tolerant binary alloy membranes, Preeti Kamakoti, Bryan D  Morreale, Micheal V. Ciocco, Bret H. Howard, Richard P. Killmeyer, Anthony Cugini, and David S. Sholl. Science, 307 (2005) 569-573

  122. Structure of enantiopure and racemic alanine adlayers on Cu(110), Rees B. Rankin and David S. Sholl, Surf. Sci. Lett., 574 (2005) L1-L8

  123. Diffusion of Hydrogen on Cubic Laves Phase HfTi2Hx Bhawna Bhatia, Xinjun Luo, C. A. Sholl, D. S. Sholl, J. Phys. Condens. Matter, 16 (2004) 8891-8903.

  124. Ab Initio based Lattice Gas Modeling of Interstitial Hydrogen Diffusion in CuPd Alloys, Preeti Kamakoti and David Sholl, Phys. Rev. B, 71 (2005) 014301.

  125. 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

  126. First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces, Tao Li, B. Bhatia, and David S. Sholl, J. Chem. Phys, 121, (2004), 10241-10249

  127. Enantioselective Separation on Naturally Chiral Surfaces, Joshua D. Horvath, Anjanette Koritnik, Preetik Kamakoti, David S. Sholl, and Andrew J. Gellman, J. Am. Chem. Soc. 126 (2004) 14988-14994.

  128. 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.

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

  130. Pt Thin Films on Stepped SrTiO3 Surfaces: SrTiO3 (620) and SrTiO3 (622), Aravind Asthagiri, David S Sholl, J. Mol. Catal. A., 216 (2004) 233-245.

  131. Titration of Kink Sites on Cu(643) Using Iodine Adsorption, Preeti Kamakoti, Josh Horvath, Andrew J. Gellman and David S. Sholl, Surf. Sci. 563 (2004) 206-216.

  132. A Comparison of Hydrogen Diffusivities in Pd and CuPd Alloys Using Density Functional Theory, Preeti Kamakoti and David S. Sholl, J. Membr. Sci. 225 (2003) 145-154..

  133. 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

  134. Density Functional Theory Studies of the Interaction of H, S, Ni-H, and Ni-S, Complexes with MoS2 Basal Plane. Dan Sorescu, David S. Sholl, Anthony V. Cugini, J. Phys. Chem. B 108 (2004) 239-249.

  135. Assessment of Heterochiral and Homochiral Glycine Adlayers on Cu(110) Using Density Functional Theory, Rees B. Rankin and David S. Sholl, Surf. Sci., 548 (2004) 301-308(8).

  136. 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. Membr. Sci. 227 (2003) 123-136.

  137. Density Functional Theory Studies of Sulfur Binding on Pd, Cu, and Ag and Their Alloys Dominic R. Alfonso, Anthony V. Cugini, and David S. Sholl, Surf. Sci. 546 (2003) 12-26.

  138. 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

  139. 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

  140. 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.

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

  142. Thin Pt films on the polar SrTiO3(111) surface: an experimental and theoretical study, Aravind Asthagiri, Christoph Niederberger, Andrew J. Francis, Lisa M. Porter, Paul A. Salvador, and David S. Sholl, Surf. Sci., 537 (2003) 134-152

  143. A Comparative Study of CO Chemisorption on Flat and Stepped Ni Surfaces using Density Functional Theory Vaishali Shah, Tao Li, Kenneth L. Baumert, Hansong Chen and David S Sholl Surf. Sci. 537 (2003) 217-227

  144. Chiral Selection on Inorganic Crystalline Surfaces, Robert M. Hazen and David S. Sholl, Nat. Mater. 2 (2003) 367-374.

  145. 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.

  146. 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.

  147. First Principles Study of Adsorption and Diffusion of Ni and Ni-thiophene Complexes on MoS2 Basal Planes, Daniel Sorescu, David S. Sholl, and Anthony Cugini, J. Phys. Chem. B 107 (2003) 1988-2000.

  148. 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.

  149. First Principles Study of Pt Adhesion and Growth on SrO- and TiO2-terminated SrTiO3(100), Aravind Asthagiri and David S. Sholl, J. Chem. Phys., 116 (2002) 9914-9925.

  150. 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.

  151. Atomically Detailed Models of the Effect of Thermal Roughening on the Enantiospecificity of Naturally Chiral Pt Surfaces, Timothy D. Power, Aravind Asthagiri, and David S. Sholl, Langmuir, 18 (2002) 3737-3748.

  152. 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.

  153. 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, J. Chem. Phys., 116 (2002) 814-824.

  154. 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, Ind. Eng. Chem. Res., 41 (2002) 1641-1650.

  155. Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular Dynamics, Anastasios I. Skoulidas and David S. Sholl, J. Phys. Chem. B, 105 (2001) 3151-3154.

  156. Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents, David S. Sholl, Aravind Asthagiri, and Timothy D. Power, J. Phys. Chem. B, 105 (2001) 4771-4782 [invited feature article].

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

  158. Thermal Fluctuations in the Structure of Naturally Chiral Pt Surfaces, Aravind Asthagiri, Peter J. Feibelman, and David S. Sholl, Topics in Catalysis, 18 (2002) 193-200.

  159. Effects of Surface Relaxation on Enantiospecific Adsorption on Naturally Chiral Pt Surfaces, Timothy D. Power and David S. Sholl, Topics in Catalysis, 18 (2002) 201-208.

  160. Predicting Single-Component Permeance Through Macroscopic Zeolite Membranes from Atomistic Simulations, David S. Sholl, Ind. Eng. Chem. Res., 39 (2000) 3737.

  161. Brownian Dynamics Simulation of the Motion of a Rigid Sphere in a Viscous Fluid Very Near A Wall, David S. Sholl, Michael K. Fenwick, Edward Atman, and Dennis C. Prieve, J. Chem. Phys., 113 (2000) 9268.

  162. Kinetics of Hard Sphere and Chain Adsorption into Circular and Elliptical Pores, Anastasios I. Skoulidas and David S. Sholl, J. Chem. Phys., 113 (2000) 4379.

  163. 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, J. Chem. Phys., 112 (2000) 817.

  164. Quantum Sieving in Carbon Nanotubes and Zeolites, Qinyu Wang, Sivakumar Challa, David S. Sholl, and J. Karl Johnson, Phys. Rev. Lett. 82 (1999) 956.

  165. Characterization of Molecular Cluster Diffusion in AlPO4-5 Using Molecular Dynamics, David S. Sholl, Chem. Phys. Lett., 305 (1999) 269.

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

  167. Enantiospecific Adsorption of Chiral Hydrocarbons on Naturally Chiral Pt and Cu Surfaces, Timothy D. Power and David S. Sholl, Journal of Vacuum Science and Technology A, 17 (1999) 1700.

  168. A Generalized Surface Hopping Model, David S. Sholl and John C. Tully, J. Chem. Phys. 109 (1998) 7702.

  169. Reply to Comment on “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 109 (1998) 5693.

  170. Adsorption of Chiral Hydrocarbons on Chiral Platinum Surfaces, David S. Sholl, Langmuir, 14 (1998) 862.

  171. Concerted Diffusion of Molecular Clusters in a Molecular Sieve, David S. Sholl and Kristen A. Fichthorn, Phys. Rev. Lett. 79 (1997) 3569.

  172. Normal, Single-File, and Dual-Mode Diffusion of Binary Adsorbate Mixtures in AlPO4-5, David S. Sholl and Kristen A. Fichthorn, J. Chem. Phys. 107 (1997) 4384.

  173. Molecular Dynamics of Adsorption and Diffusion of n-Butane Adlayers on Pt(111), Janhavi S. Raut, David S. Sholl and Kristen A. Fichthorn, Surf. Sci. 389 (1997) 88.

  174. Adsorption Kinetics of Chemisorption by Surface Abstraction and Dissociative Adsorption, David S. Sholl, J. Chem. Phys. 106 (1997) 289.

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

  176. The Influence of Cluster Diffusion on the Coarsening of Xe Films on Pt(111), David S. Sholl, Kristen A. Fichthorn, and Rex T. Skodje, Journal of Vacuum Science and Technology A 15 (1997) 1275.

  177. Comment on ‘Constant Temperature Molecular Dynamics by Means of a Stochastic Collision Model II: The Harmonic Oscillator’ [J. Chem. Phys. 104 (1996) 3732], David S. Sholl and Kristen A. Fichthorn, J. Chem. Phys. 106 (1997) 1646.

  178. Late Stage Coarsening of Adlayers by Dynamic Cluster Coalescence, David S. Sholl and Rex T. Skodje, Physica A 231 (1996) 631.

  179. A Model Surface Reaction on Stepped Surfaces, David S. Sholl and Rex T. Skodje, Surf. Sci. 345 (1996) 173.

  180. Diffusion of Clusters of Atoms and Vacancies on Surfaces and the Dynamics of Diffusion Driven Cluster Coarsening, David S. Sholl and Rex T. Skodje, Phys. Rev. Lett. 75 (1995) 3158.

  181. Exact Solutions of the Monomer-Monomer Reaction: Segregation, Poisoning, and Interface Evolution, David S. Sholl and Rex T. Skodje, Phys. Rev. E 53 (1995) 335.

  182. Surface Diffusion of H and CO on Cu/Ru(001): Evidence for Long-Range Trapping by Copper Islands, David E. Brown, David S. Sholl, Rex T. Skodje, and Steven M. George, Chemical Physics 201 (1995) 273.

  183. Kinetic Phase Transitions and Bistability in a Model Surface Reaction I: Monte Carlo Simulations, David S. Sholl and Rex T. Skodje, Surf. Sci. 334 (1995) 295.

  184. Kinetic Phase Transitions and Bistability in a Model Surface Reaction II: Spatially Inhomogeneous Theories, David S. Sholl and Rex T. Skodje, Surf. Sci. 334 (1995) 305.

  185. Comment on ‘A Theoretical Stochastic Model for the A+1/2B2 ŕ 0 Reaction [J. Chem. Phys. 98 (1993) 10017], David S. Sholl and Rex T. Skodje, J. Chem. Phys. 101 (1994) 855.

  186. Diffusion of Xenon on a Platinum Surface: The Influence of Correlated Flights, David S. Sholl and Rex T. Skodje, Physica D 71 (1994) 168.

  187. Perturbative Calculation of Superperiod Recurrence Times in Nonlinear Chains, David S. Sholl and B. I. Henry, Physics Letters A 159 (1991) 21.

  188. Recurrence Times in Cubic and Quartic Fermi-Pasta-Ulam Chains: A Shifted-Frequency Analysis, David S. Sholl and B. I. Henry, Phys. Rev. A 44 (1991) 6364.

  189. Modal Coupling in One-Dimensional Anharmonic Chains, David S. Sholl, Physics Letters A 149 (1990) 253.

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