1. 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]

2. 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]

3. 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]

4. 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]

5. 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]

6. 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]

7. 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]

8. 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]

9. 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]

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

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

12. 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.

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

14. 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.

15. 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.

16. 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.

17. 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.

18. 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.

19. 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.

20. 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.

21. 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.

22. 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.

23. 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.

24. 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.

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

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

27. 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.

28. 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.

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

30. 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.

31. 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.

32. 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.

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

34. 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.

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

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

37. 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.

38. 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, Surface Science, 574 (2005) 166-174.

39. 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

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

41. 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

42. 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.

43. 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.

44. 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.

45. 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.

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

47. 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, Surface Science 546 (2003) 12-26.

48. 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, Surface Science, 537 (2003) 134 - 152

49. 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 Surface Science 537 (2003) 217 - 227

50. Chiral Selection on Inorganic Crystalline Surfaces, Robert M. Hazen and David S. Sholl, Nature Materials 2 (2003) 367-374.

51. 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.

52. 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.

53. 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.

54. Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents, David S. Sholl, Aravind Asthagiri, and Timothy D. Power, Journal of Physical Chemistry B, 105 (2001) 4771-4782 [invited feature article].

55. 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.

56. 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.

57. Enantiospecific Properties of Chiral Single Crystal Surfaces, Joshua D. Horvath, Andrew J. Gellman, David S. Sholl, and Timothy D. Power, in “Chirality: Physical Chemistry”, Janice Hicks (ed.), ACS Symposium Series, 810 (2002) 269-282.    

58. 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.

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

60. Adsorption Kinetics of Chemisorption by Surface Abstraction and Dissociative Adsorption, David S. Sholl, Journal of Chemical Physics 106 (1997) 289.

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

62. 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.

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

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

65. Diffusion of Clusters of Atoms and Vacancies on Surfaces and the Dynamics of Diffusion Driven Cluster Coarsening, David S. Sholl and Rex T. Skodje, Physical Review Letters 75 (1995) 3158.

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

67. 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.

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

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

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

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