• Council Chair (2009-2010) of East Tennessee Chinese Association (ETCA) 
• Dissertation Critique for University of Nebraska - Lincoln, 2010
• ORAU/ORNL High Performance Computing Grant Project Review Panel, 2011
• Reviewer for Chinese Government Award for Outstanding Self-financed Students Abroad (USA/DC), 2011
• ORNL Laboratory-Directed Research and Development Seed grant review committee, 2011-2013.

60. Wu, Z.K; Jiang, D.E.*; Lanni, E; Bier, M. E.*; Jin, R.C.* "Sequential Observation of Ag_nS₄^- (1≤ n ≤ 7) Gas Phase Clusters in MS/MS and Prediction of their Structures", J. Phys. Chem. Lett., 1, 1423 (2010). (doi)

59. Jiang, D. E.*; Walter, M.; Dai, S. "Gold Sulfide Nanoclusters: A Unique Core-in-cage Structure."  Chem. Euro. J., 16, 4999 (2010). (doi). (See the movie from a local minimum to the global minimum, high resolution ~8 MB or low resolution ~2.5MB; highlighted by the editor on the first page of the issue; highlighted in the NERSC annual report: 2008-2009).

58. Jiang, D. E.* "Understanding and Predicting Thiolated Gold Nanoclusters from First Principles." Acta Physico-Chimica Sinica, 26, 999 (2010). (Invited review). (URL; free download; ~5MB).

57. Jiang, D. E.*; Walter, M.*; Akola, J.*. "On the Structure of Thiolate-Protected Au₄₄ Cluster." J. Phys. Chem. C Special Issue, "Symposium on Protected Metallic Clusters, Quantum Wells, and Metal-nanocrystal Molecules", 114, 15883 (2010). (Invited article). (doi)

56. Jiang, D. E.*; Cooper, V. R.*; Dai, S. "Porous Graphene as the Ultimate Membrane for Gas Separation." Nano Lett., 9, 4019 (2009). (doi). (Highlighted by NERSC, Dec. 2009).

55. Jiang, D. E.*; Chen, X. Q.; Luo, W. D.; Shelton, W. A.* "From trans-polyacetylene to zigzag-edged graphene nanoribbons." Chem. Phys. Lett., 483, 120 (2009). (doi).

54. Jiang, D. E.*; Chen, W.; Whetten, R. L.; Chen, Z.F. "What Protects the Core When the Thiolated Gold Cluster is Extremely Small?" J. Phys. Chem. C, 113, 16983 (2009). (doi).

53. Jiang, D. E.*; Whetten, R. L. "Magnetic doping of a thiolated gold superatom: First-principles density functional theory calculations."  Phys. Rev. B, 80, 115402 (2009). (doi, arXiv).

52. Jiang, D. E.*; Whetten, R. L.; Luo, W. D.; Dai, S. "The Smallest Thiolated Gold Superatom Complexes." J. Phys. Chem. C, 113, 17291 (2009). (doi). (Cover Article).

51. Jiang, D. E.*; Dai, S. "Cis-trans Conversion of the CH3S-Au-SCH3 complex on Au(111)." Phys. Chem. Chem. Phys., 11, 8601 (2009). (doi)

50. Jiang, D. E.*; Nobusada, K.; Luo, W. D.; Whetten, R. L. "Thiolated Gold Nanowires: Metallic versus Semiconducting." ACS Nano, 3, 2351 (2009). (doi)

49. Jiang, D. E.*. "Au adatom-linked CH3S-Au-SCH3 complexes on Au(111)." Chem. Phys. Lett., 477, 90 (2009). (doi)

48.  Gao, X. F.;Wang, L; Ohtsuka, Y.; Jiang, D. E.; Zhao, Y. L.; Nagase, S.*; and Z. F. Chen*. "Oxidation Unzipping of Stable Nanographenes into Joint Spin-rich Fragments." J. Am. Chem. Soc., 131, 9663 (2009). (doi).

47. Jiang, D. E.*; van Duin, A. C. T.; Goddard, W. A. III; Dai, S. "Simulating the Initial Stage of Phenolic-resin Carbonization via the ReaxFF Reactive Force Field."  J. Phys. Chem. A, 113, 6891 (2009). (doi).

46. Jiang, D. E.*; Dai, S. "Constructing Gold-thiolate Oligomers and Polymers on Au(111) Based on the Linear S-Au-S Geometry." J. Phys. Chem. C, 113, 7838 (2009). (doi)

45. Jiang, D. E.*; Dai, S. "From Superatomic Au₂₅(SR)₁₈^- to Superatomic M@Au₂₄(SR)₁₈^q Core-shell Clusters." Inorg. Chem., 48, 2720-2722 (2009). (doi)

44. Jiang, D. E.*; Dai, S. "Diffusion of the linear CH3S-Au-SCH3 complex on Au(111) from first principles." J. Phys. Chem. C,113, 3763 (2009). (doi) 

43. Jiang, D. E.*; Du, M. H.; Dai, S. "First principles study of the graphene/Ru(0001) interface." J. Chem. Phys., 130, 074705 (2009). (doi, arXiv)

42. Combellas, C.; Jiang, D. E.; Kanoufi, F.; Pinson, J.; Podvorica, F. I.* "Steric effects in the reaction of aryl radicals on surfaces." Langmuir, 25, 286 (2009). (doi)

41. Jiang, D. E.*; Dai, S. "Circumacenes versus periacenes: HOMO-LUMO gap and transition from nonmagnetic to magnetic ground state with size." Chem. Phys. Lett., 466, 72 (2008). (doi)

40. Sumpter, B. G.*; Jiang, D. E.; Meunier, V. "New Insight into Carbon Nanotube Electronic Structure Selectivity." Small, 4, 2035 (2008). (doi)

39. Jiang, D. E.*; Luo, W. D.; Tiago, M. L.; Dai, S. "In Search of a Structural Model for a Thiolate-protected Au₃₈ Cluster." J. Phys. Chem. C, 112, 13905 (2008). (doi).

38. Jiang, D. E.*; Dai, S. "First principles molecular dynamics simulation of a task-specific ionic liquid based on silver-olefin complex: atomistic insights into a separation process." J. Phys. Chem. B, 112, 10202 (2008). (doi)

37. Wang, X. Q.; Jiang, D. E.; Dai, S.* "Surface Modification of Ordered Mesoporous Carbons via 1,3-Dipolar Cycloaddition of Azomethine Ylides." Chem. Mater., 20, 4800 (2008). (doi).

36. Custelcean, R*; Jiang, D. E.; Hay, B. P.; Luo, W. S.; Gu, B. H. "Hydrogen-Bonded Helices for Anion Binding and Separation." Crys. Growth Des., 8, 1909 (2008). (cover article; doi)

35. Jiang, D. E.*; Dai, S. "Spin States of Zigzag-edged Möbius Graphene Nanoribbons from First Principles." J. Phys. Chem. C, 112, 5348 (2008). (doi)

34. Jiang, D. E.*; Tiago, M. L.; Luo, W. D.; Dai, S. "The 'Staple' Motif: A Key to Stability of Thiolate-Protected Gold Nanoclusters." J. Am. Chem. Soc., 130, 2777-2779 (2008). (doi)

33. Custelcean, R*; Remmy, P.; Bonnesson, P. V.; Jiang, D. E.; Moyer, B. A. "Sulfate Recognition by Persistent Crystalline Capsules with Rigidified Hydrogen Bonding Cavities."Angew. Chem. Int. Ed., 47, 1866 (2008). (doi)

32. Huang, J. F.; Luo, H. M.; Liang, C. D.; Jiang, D. E.; Dai, S.* "Advanced Liquid Membranes Based on Novel Ionic Liquids for Selective Separation of Olefin/Paraffin via Olefin-Facilitated Transport." Ind. Chem. Eng. Res., 47, 881 (2008) (doi).

31. Jiang, D. E.*; Dai, S. “Electronic ground state of higher acenes.” J. Phys. Chem. A, 112, 332 (2008). (doi)

30. Chen, Z. F.*; Jiang, D. E.*; Lu, X.; Bettinger, H. F.; Dai, S.; Schleyer, P. v. R.; Houk, K. N. "Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes." Org. Lett., 9, 5449 (2007). (doi)

29. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “First principles study of magnetism in nanographenes.” J. Chem. Phys., 127, 124703 (2007). (doi, arXiv; selected for the October 8, 2007 issue of Virtual Journal of Nanoscale Science & Technology by American Institute of Physics; Top 20 Most Downloaded Articles of Journal of Chemical Physics in October 2007; Top 20 Most Downloaded Articles of Journal of Chemical Physics in October 2010).

28. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Unique chemical reactivity of a graphene nanoribbon’s zigzag edge.” J. Chem. Phys., 126, 134701 (2007). (doi, arXiv)

27. Johnson, D.; Jiang, D. E.; Carter, E. A.* “Structure, Magnetism, and Adhesion at Cr/Fe Interfaces from Density Functional Theory.” Surf. Sci., 601, 609 (2007). (doi)

26. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “How do aryl groups attach to a graphene sheet?” J. Phys. Chem. B (Lett.) 110, 23628 (2006). (doi)

25. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Structure and bonding between an aryl group and metal surfaces.” J. Am. Chem. Soc., 128, 6030-6031 (2006). (doi)

24. Jiang, D. E.*; Sumpter, B. G.; Dai, S. “Olefin adsorption on silica-supported silver salts – A DFT study.” Langmuir, 22, 5716 (2006). (doi)

23. Jiang, D. E.; Carter, E. A.* “Prediction of a Highly Activated State of CO Adsorbed on an Al/Fe(100) Bimetallic Surface.” J. Phys. Chem. B, 110, 22213 (2006). (doi)

22. Jiang, D. E.; Carter, E. A.* “First-principles study of the interfacial adhesion between SiO₂ and MoSi₂.” Phys. Rev. B, 72, 165410 (2005). (doi)

21. Jiang, D. E.; Carter, E. A.* “Effects of Alloying on the Chemistry of CO and H₂S on Fe Surfaces.” J. Phys. Chem. B, 109, 20469 (2005). (doi)

20. Jiang, D. E.; Carter, E. A.* “Prediction of strong adhesion at the MoSi₂/Fe interface.” Acta Mater., 53, 4489 (2005).(doi)

19. Jiang, D. E.; Carter, E. A.* “First principles study of H₂S adsorption and dissociation on Fe(110).” Surf. Sci., 583, 60 (2005). (doi)

18. Jiang, D. E.; Carter, E. A.* “Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles.” Phys. Rev. B, 71, 45402 (2005). (doi)

17. Jiang, D. E.; Carter, E. A.* “First principles study of H₂S adsorption and dissociation on Fe(100).” J. Phys. Chem. B, 108, 19140 (2004). (doi)

16. Jiang, D. E.; Carter, E. A.* “Adsorption and dissociation of CO on Fe(110) from first principles.” Surf. Sci., 570, 167 (2004). (doi)

15. Jiang, D. E.; Carter, E. A.* “First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals.” Acta Mater., 52, 4801 (2004). (doi)

14. Jiang, D. E.; Carter, E. A.* “Diffusion of interstitial hydrogen into and through bcc Fe from first principles.” Phys. Rev. B, 70, 064102 (2004). (doi)

13. Jiang, D. E.; Carter, E. A.* “Carbon dissolution and diffusion in ferrite and austenite from first principles.” Phys. Rev. B, 67, 214103 (2003). (doi)

12. Jiang, D. E.; Carter, E. A.* “Structures and energetics of adsorbed hydrogen on Fe(110) from first principles.” Surf. Sci., 547, 85 (2003). (doi)

11. Zhao, B.*; Jiang, D. E.; Xie, Y. “Dispersion of Na₂CO₃ on gamma-Al₂O₃ and the threshold effect in flue-gas desulphurization.” Fuel, 81, 1565 (2002). (doi)

10. Huang, X.; Huang, H.*; Jiang, D. E.; Zhao, B. “Investigation of the Structure of gamma-Al₂O₃-Supported MgO by Surface Extended Energy Loss Fine Structure.” J. Phys. Chem.A, 106, 2815 (2002). (doi)

9. Jiang, D. E.; Zhao, B.*; Xie, Y.; Pan, G.; Ran, G.; Min, E. “Structure and basicity of gamma-Al₂O₃-supported MgO and its application to mercaptan oxidation.” Appl. Catal. A, 219, 69 (2001). (doi)

8. Jiang, D. E.; Zhao, B.; Xie, Y.* “Studies on the performance of K₂CO₃/gamma-Al₂O₃ for SO₂ adsorption.” Chem. J. Chinese Univ., 22, 1741 (2001). (abstract)

7. Zhu, Y.*; Zhuang, W.; Jiang, D. E.; Xie, Y. “Basicity and dispersion state of alkaline earth metal compounds on the surface of ZrO₂.” Chinese J. Catal., 21, 52 (2000). (abstract)

6. Jiang, D. E.; Zhao, B.*; Huang, H.; Xie, Y.; Pan, G.; Ran, G.; Min, E. “Dispersion of cobalt(II) phthalocyaninetetrasulfonate on active carbon.” Appl. Catal. A, 192, 1 (2000). (doi)

5. Jiang, D. E.; Pan, G.; Zhao, B.*, Ran, G.; Xie, Y.; Min, E. “Preparation of ZrO₂-supported MgO with high surface area and its use in mercaptan oxidation of jet fuel.” Appl. Catal. A, 201, 169 (2000). (doi)

4. Huang, X.; Huang, H.*; Jiang, D. E.; Zhao, B. “Investigation of the Structures of Mg-Al Mixed Oxides by SEELFS.” Acta Chimica Sinica, 58, 909 (2000). (abstract)

3. Jiang, D. E.; Zhao, B.*; Xie, Y. “Thermal decomposition behavior of Mg(NO₃)₂ on gamma-Al₂O₃ and basicity of MgO/gamma-Al₂O₃.” Acta Physico-Chimica Sinica, 16, 105 (2000). (abstract)

2. Jiang, D. E.; Zhao, B.; Xie, Y.* “Recent Developments in Removal of H₂S and SO₂ by Adsorption.” Chemistry (Huaxue Tongbao), (2), 25 (2000). (abstract)

1. Wang, X.; Zhao, B.; Jiang, D. E.; Xie, Y.* “Monolayer dispersion of MoO₃, NiO and their precursors on gamma-Al₂O₃.” Appl. Catal. A 188, 201 (1999).  (doi)

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Invited Presentations and seminars                                                                               Back to top

40. 11/2/2011: "Catalysis and Energy Storage from a Computational Perspective", Conference on Computational Physics (CCP) 2011, Gatlinburg, TN.

39.  9/16/2011: “What can Molecular Simulation Do for Global Warming?" Department of Chemistry seminar, University of Tennessee, Chattanooga, TN.

38.  9/8/2011: “Molecular Metallurgy of Gold from First Principles." Department of Chemistry seminar, University of Tennessee, Knoxville, TN.

37. 8/28/2011: "Exploration of energy landscape of nanoclusters and their interaction with the support by density functional theory enabled basin hopping", 242nd American Chemical Society National Meeting, Denver, Colorado.

36.  7/28/2011: “Understanding and Predicting Gold Nanoclusters by Simulated Annealing, Basin Hopping, and Combinatorics", Gordon Research Conference on Clusters, Nanocrystals & Nanostructures, South Hadley, MA.

35.  7/13/2011: “Graphene Research: An Oak Ridge Perspective", Chemistry and Materials Seminar, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

34.  5/29/2011: “What can Quantum Chemistry Do for Global Warming?" Talk given at the 11th National Conference of Quantum Chemistry, Hefei, China.

33.  5/26/2011: “Molecular Metallurgy of Gold from First Principles." Talk given at Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China.

32.  5/25/2011: “A First Principles Approach to Surface Chemistry." Talk given at Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China.

31.  5/24/2011: “What can Molecular Simulation Do for Global Warming?" Talk given at Faculty of Chemical Engineering, China University of Petroleum, Beijing, China.

30.  5/23/2011: “A First Principles Approach to Separation, Catalysis, and Interface." Talk given at College of Chemistry, Peking University, Beijing, China.

29.  1/18/2011: “Chemical and Physical Properties of Graphene from First Principles." Talk given at Savannah River National Laboratory, Aiken, S.C.

28.  12/23/2010: “Understanding Thiolate-protected Gold Nanoparticles from First Principles." Talk given at College of Chemistry and Chemical Engineering, Shenzhen University, Shenzhen, China.

27.  12/22/2010: “Properties of Graphene and Graphene Ribbons." Talk given at Department of Physics, Sun Yat-sen University, Guangzhou, China.

26.  10/22/2010: “Understanding and Designing Gas-separation Media by Computation." Talk given at Department of Chemistry, Zhejiang University, Hangzhou, China.

25.  10/21/2010: “Chemical and Physical Properties of Graphene from First Principles." Talk given at Functional Nano & Soft Materials Laboratory, Soochow University, Suzhou, China.

24.  10/20/2010: “Gold and Graphene Nanosystems from First Principles." Talk given at Department of Physics, Southeast University, Nanjing, China.

23.  10/19/2010: “Understanding Thiolate-protected Gold Nanoparticles from First Principles." Talk given at College of Chemistry and Chemical Engineering, Shandong University, Jinan, China.

22.  10/16/2010: “Structures and Properties of Nanosystems from First Principles." Talk given at the Third Workshop on Computational Nanoscience and New Energy Materials (CNNEM-2010), Tai'an, China.

21.  10/15/2010: “Understanding and Designing Gas-separation Media by Computation." Talk given at Institute of New Energy Material Chemistry, Nankai University, Tianjin, China.

20.  10/14/2010: “Understanding Thiolate-protected Gold Nanoparticles from First Principles." Talk given at College of Engineering, Peking University, Beijing, China.

19.  08/05/2010: “Chemistry and physics of graphene from first principles.” Talk given at Department of Chemistry, National University of Singapore, Singapore.

18.  08/04/2010: “Chemistry and physics of graphene from first principles.” Talk given at Division of Materials Sciences, Nanyang Technological University, Singapore.

17.  03/26/2010: “From gold nanoclusters to nanographenes: A density functional theory approach.” Talk given at Department of Chemistry, University of Texas, San Antonio, TX. (View the slides; ~5.5 MB)

16.  03/19/2010: “From gold nanoclusters to nanographenes: A density functional theory approach.” Talk given at Department of Chemistry, University of Texas, Dallas, TX.

15.  03/05/2010: “Understanding and predicting thiolated gold nanoclusters from first principles.” Talk given at Department of Chemistry, Georgia State University, Atlanta, GA.

14.  10/2009: “Understanding and predicting thiolated gold nanoclusters from first principles.” Talk given at Department of Chemistry and Biochemistry, University of Mississippi, University, MS. (See the slides; ~4MB)

13.  10/2009: “Nanomaterials Chemistry.” Talk given at Department of Chemistry, Tennessee Technological University, Cookeville, TN.

12.  08/2009: “Discovering thiolated gold from first principles.” Talk given at the 238th American Chemical Society National Meeting, Washington, DC.

11.  09/2008: “From nanographenes to gold nanoclusters: A density functional theory approach.” Theoretical Catalysis and Molecular Simulation Group, Department of Chemistry, Fudan University, Shanghai, China.

10.  09/2008: “Properties of p-electrons in nanographenes.” International conference on Theory and Applications of Computational Chemistry (TACC) 2008, Sep. 23 - 27, Shanghai, China.

9.    09/2008: “First principles study of thiolate-protected Au38 nanoclusters.” International Symposium on Monolayer-Protected Clusters ISMPC08, Sep. 12 - 13, University of Jyväskylä, Finland.

8.    04/2008: “From nanographenes to gold nanoclusters: A density functional theory approach.” Department of Chemistry, Tsinghua University, Beijing, China.

7.    04/2008: “Applications of density functional theory from nanographenes to gold nanoclusters.” Department of Chemistry, Renmin University of China, Beijing, China.

6.    04/2008: “From nanographenes to gold nanoclusters: A density functional theory approach.” College of Chemistry and Molecular Engineering, Peking University, Beijing, China.

5.    04/2008: “From nanographenes to gold nanoclusters: A density functional theory approach.” College of Chemistry, Jilin University, Changchun, China.

4.    04/2008: “Interesting chemistry and physics of nanographenes from first principles.” Polymer Physics Seminar, Department of Chemistry, University of Massachusetts Lowell, MA.

3.   03/2007: “The chemical reactivity of a nano graphene ribbon’s zigzag edge.” Talk given at the 233^rd American Chemical Society National Meeting, Chicago, IL.

2.    04/2005: “Chemistry of iron surfaces and interfaces from first principles.” Talk given at Oak Ridge National Laboratory, Oak Ridge, TN.

1.    11/2004: “Chemistry of iron surfaces and interfaces from first principles.” Talk given at ExxonMobil Research and Engineering Company, Annandale, NJ. 

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Contributed Presentations                                                                                              Back to top

35. 1/2012: "Oscillation of Capacitance inside Nanopores." Poster presented at the Gordon Research Conference on Electrochemistry, Ventura, CA.

34. 10/2011: “Metal-Support Interaction from First Principles Global Minimization.” Poster presented at the US Department of Energy Basic Energy Sciences Catalysis Program Contractors’ Meeting, Annapolis, MD.

33. 09/2011: “Interaction between Gold Clusters and a Hydroxylated Support: A View from Computational Global Minimization.” Talk given at the 2011 Annual Symposium of the Southeastern Catalysis Society, Asheville, NC.

32. 04/2011: “Functional Porous Graphene for Gas Separation: A First Principles Perspective.” Talk given at the Materials Research Society 2011 Spring Meeting, San Francisco, CA.

31. 02/2011: “The Role of Low-Coordinate Oxygen on Co₃O₄(110) in Catalytic CO Oxidation.” Poster presented at the Gordon Research Conference on Chemical Reactions at Surfaces, Ventura, CA.

30. 09/2010: “The Role of Low-coordinate Oxygen on Co₃O₄(110) in Catalytic Oxidation of CO.” Poster presented at the 2010 Annual Symposium of the Southeastern Catalysis Society, Asheville, NC.

29. 08/2010: “From benzene to graphene and things in between.” Poster presented at Engineering Conference International: Recent Advances in Graphene and Related Materials, Singapore.

28. 07/2010: “Porous Graphene as the Ultimate Membrane for Gas Separation.” Poster presented at Gordon Research Conference on "Membranes: materials and processes", New London, NH.

25. 12/2009: "Computational Design of Porous Graphene for Gas Separation.” Talk given at the 5th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC), Xiamen, China.

24. 12/2009: "Understanding the graphene/Ru(0001) interface.” Poster presented at the 5th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC), Xiamen, China.

23. 10/2009: “Porous Graphene as the Ultimate Membrane for Gas Separation.” Poster presented at the 16th Symposium on Separation Science & Technology for Energy Applications, Gatlinburg, TN. (See the poster; ~1.3 MB)

22. 09/2009: “Superatomic thiolated gold nanoclusters.” Talk given at the 2009 Annual Symposium of the Southeastern Catalysis Society, Asheville, NC.

21. 08/2009: "From benzene to graphene and things in between.” Talk given at the 238th American Chemical Society National Meeting, Washington, DC.

20. 08/2009: "Understanding the graphene/Ru(0001) interface.” Poster presented at the 238th American Chemical Society National Meeting, Washington, DC.

19. 04/2009: “Chemistry of Novel Separation: Molecular Dynamics Simulations of Separation Media.” Talk given at the US Department of Energy Separations-Heavy Element Chemistry Contractors’ Meeting, Warrenton, VA.
18. 11/2008: “First principles study of thiolate-protected Au38 nanoclusters.” Talk given at the 60th Southeastern Regional Meeting of the American Chemical Society (SERMACS 2008), Nashville, TN.

17. 09/2008: “The 'staple' hypothesis for thiolate-protected gold nanoclusters.” Talk given at the International conference on Theory and Applications of Computational Chemistry (TACC) 2008, Sep. 23 - 27, Shanghai, China.

16. 10/2007: “Properties of p-electrons in nanographenes.” Talk given at the 59th Southeastern Regional Meeting of the American Chemical Society (SERMACS 2007), Greenville, SC.

15. 10/2007: “Computational studies of novel separation media.” Poster presented at the 15th Symposium on Separation Science & Technology for Energy Applications, Gatlinburg, TN.

14. 10/2007: “First principles investigation of nanographenes.” Talk given at the 2007 Annual Symposium of the Southeastern Catalysis Society, Asheville, NC.

13. 04/2007: “Computational studies of novel separation media.” Talk given at the US Department of Energy Heavy Element Chemistry-Separations Contractors’ Meeting, Annapolis, MD.

12. 03/2006: “Silica-supported silver salts for olefin/paraffin separation ― A DFT study.” Talk given at the 231^th American Chemical Society National Meeting, Atlanta, GA.

11. 08/2005: “Chemistry of iron surfaces and interfaces from first principles.” Poster presented at the 230^th American Chemical Society National Meeting, Washington, DC.

10. 05/2005: “Structure, bonding, and adhesion of MoSi₂/Fe and SiO₂/MoSi₂ from first principles.” Talk given at the International Conference on Metallurgical Coatings and Thin Films (ICMCTF), San Diego, CA.

9. 03/2005: “Structure, bonding, and adhesion of MoSi₂/Fe and SiO₂/MoSi₂ from first principles.” Talk given at the American Physical Society March Meeting, Los Angeles, CA.

8. 02/2005: “Prediction of a highly activated state of CO on an ultra-thin Al film on Fe(100).” Poster presented at the 2005 Gordon Research Conference: Chemical Reactions at Surfaces.

7. 11/2004: “H₂S adsorption and dissociation on Fe-Al and Fe-Si alloy surfaces from first principles.” Talk given at the American Vacuum Society 51^th International Symposium, Anaheim, CA.

6. 08/2004: “Comparison of g-alumina supported MgO and bulk mixed Mg-Al oxide as solid base catalysts.” Talk given at the 228^thAmerican Chemical Society National Meeting, Philadelphia, PA.

5. 08/2004: “g-alumina supported Na₂CO₃,K₂CO₃, and CuO for flue gas desulphurization.” Talk given at the 228^thAmerican Chemical Society National Meeting, Philadelphia, PA.

4. 03/2004: “H₂S dissociation on Fe(110) and Fe(100) from first principles.” Poster presented at the 227^thAmerican Chemical Society National Meeting, Anaheim, CA.

3. 02/2004: “H₂S adsorption and dissociation on FeAl surfaces from first principles.” Poster presented at the 2^nd University of California Symposium on Surface Science, UCSD, CA.

2. 11/2003: “Surface chemistry of carburization and embrittlement of Fe from first principles.” Talk given at the American Vacuum Society 50^th International Symposium, Baltimore, MD.

1. 09/1998: "Dispersion of cobalt(II) phthalocyaninetetrasulfonate on active carbon." Talk given at the Ninth National Conference on Catalysis, Changping, China.

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