Papers

PEER-REVIEWED PUBLICATIONS (* denotes the corresponding author)      

128. Luo, Z.; Nachammai, V.; Zhang, B.; Yan, N.; Leong, D.; Jiang, D. E.*; Xie, J.* “Toward Understanding the Growth Mechanism: Tracing All Stable Intermediate Species from Reduction of Au(I)Thiolate Complexes to Evolution of Au25 Nanoclusters”, J. Am. Chem. Soc., in press. (doi)

127. Li, G.; Jiang, D. E.; Kumar, S.; Chen, Y.; Yu, C.; Jin, R.* ”Size Dependence of Atomically Precise Gold Nanoclusters in Chemoselective Hydrogenation and Active Site Structure”, ACS Catal., 4, 2463 (2014). (doi

126. Xie, J.; Yao, X.; Madden, I.; Jiang, D. E.; Chou, L. Y.; Tsung, C. K.; Wang, D.* “Selective Deposition of Ru Nanoparticles on TiSi2 Nanonet and Its Utilization for Li2O2 Formation and Decomposition”, J. Am. Chem. Soc., 136, 8903–8906 (2014). (doi)

125. Jiang, J.; Cao, D. P.; Jiang, D. E.; Wu, J. Z.* “Kinetic Charging Inversion in Ionic-liquid Electric Double Layers”, J. Phys. Chem. Lett., 5, 2195 (2014). (doi)

124. Liu, H. J.; Dai, S.; Jiang, D. E.* “Molecular Dynamics Simulation of Anion Effect on Solubility, Diffusivity, and Permeability of Carbon Dioxide in Ionic Liquids”, Ind. Eng. Chem. Res., 53, 10485–10490 (2014). (doi)

123. Wu, Z. L.*; Jiang, D. E.; Mann, A.; Mullins, D. R.; Qiao, Z. A.; Allard, L.; Zeng, C.; Jin, R.; Overbury, S. H. ”Thiolate Ligands as a Double-edged Sword for CO Oxidation on CeO2-Supported Au25(SR)18 Nanoclusters”, J. Am. Chem. Soc., 136, 6111 (2014). (doi)

122. Albrecht, P.; Jiang, D. E.; Mullins, D. R.* ”CO2 Adsorption as a Flat-lying, Tri-dentate Carbonate on CeO2(100)”, J. Phys. Chem. C, 118, 9042 (2014). (doi)

121. Jiang, D. E.*; Wu, J. Z.* “Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode”, Nanoscale, 6, 5545 (2014). (doi)

120. Liu, H. J.; Dai, S.; Jiang, D. E.* “Solubility of Gases in a Common Ionic Liquid from Molecular Dynamics Based Free Energy Calculations”, J. Phys. Chem. B, 118, 2719 (2014). (doi

119. Mehio, N.; Dai, S.; Jiang, D. E.* ”Quantum Mechanical Basis for Kinetic Diameters of Small Gaseous Molecules”, J. Phys. Chem. A, 118, 1150 (2014). (doi)

118. Liu, H. J.; Chen, Z. F.; Dai, S.; Jiang, D. E.* ”Selectivity trend of gas separation through nanoporous graphene”, J. Solid State Chem., in press. (Invited paper in the special issue of 2D Materials). (doi)

117. Yu, Y.; Luo, Z.; Chevrier, D.; Leong, D.; Zhang, P.*; Jiang, D. E.*; Xie, J.* “Identification of a Highly Luminescent Au22(SG)18 Nanocluster”, J. Am. Chem. Soc., 136, 1246-1249 (2014). (doi)

116. Jiang, J.; Cao, D. P.; Jiang, D. E.; Wu, J. Z.* “Time-dependent density functional theory for ion diffusion in electrochemical systems”, J. Phys. Condens. Matter, 26, 284102 (2014). (“Interfaces of Ionic Liquids” Special Issue, invited paper). (doi)

115. Liu, H. J.; Dai, S.; Jiang, D. E.* “Structure and Dynamics of CO2 and N2 in a Tetracyanoborate Based Ionic Liquid”, Phys. Chem. Chem. Phys., 16, 1609-1613 (2014). (doi)

114. Li, F.; Jiang, D. E.; Chen, Z. F.* “Computational Quest for Spherical B68C12 Fullerenes with “Magic” π-electrons and Quasi-planar Tetra-coordinated Carbon“, J. Mol. Modeling, 20, 2085 (2014). (doi

113. Liao, C.*; Guo, B.; Jiang, D. E.; Custelcean, R.; Mahurin, S. M.; Sun, X.-G.*; Dai, S.* “Highly Soluble Alkoxide Magnesium Salts for Rechargeable Magnesium Batterie“, J. Mater. Chem. A, 2, 581-584 (2014). (doi)

112. Liao, C.; Han, K. S.; Baggetto, L.; Hillesheim, D. A.; Custelcean, R.; Lee, E. -S.; Guo, B.; Bi, Z.; Jiang, D. E.; Veith, G. M.; Hagaman, E. W.; Brown, G.M.; Bridges, C.; Paranthaman, M. P.; Manthiram, A.; Dai, S.; Sun, X.-G.* “Synthesis and Characterization of Lithium Bis(fluoromalonato)borate (LiBFMB) for Lithium Ion Battery Applications“, Adv. Energy Mater., 4, 1301368, (2014). (doi)

111. Yang, Z. Z.; Jiang, D. E.; Zhu, X.; Tian, C.; Brown, S.; Do-Thanh, C. L.; He, L. N.*; Dai, S.* “Coordination effect-regulated CO2 capture with alkali metal onium salts/crown ether system”, Green Chem., 16, 253-258 (2014). (doi)

110. Chen, H.; Zhang, Y.; Li, J.; Liu, H. J.; Jiang, D. E.; Zheng, J.* “Vibrational Cross Angles in Condensed Molecules: A Structural Tool”, J. Phys. Chem. A, 117, 8407 (2013). (doi; Rice University News Release)

109. Liu, H. J.; Dai, S.; Jiang, D. E.* “Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics”, Nanoscale, 5, 9984-9987 (2013). (doi)

108. Liu, H. J.; Dai, S.; Jiang, D. E.* “Permeance of H2 through Porous Graphene from Molecular Dynamics”, Solid State Comm., 175-176, 101-015 (2013). (Invited paper; doi)

107. Wang, C.*; Luo, X.; Zhu, X.; Cui, G.; Jiang, D. E.; Deng, D.; Li, H.; Dai, S.* “The strategies for improving carbon dioxide chemisorption by functionalized ionic liquids”, RSC Adv., 3, 15518-15527 (2013). (doi)

106.  Li, G.; Jiang, D. E.; Liu, C.; Yu, C.; Jin, R.* ”Oxide-Supported Atomically Precise Gold Nanocluster for Catalyzing Sonogashira Cross-Coupling”, J. Catal., 306, 177-183 (2013). (doi)

105.  Jiang, D. E.*; Overbury, S. H.; Dai, S. ”Structure of Au15(SR)13 and Its Implication for the Origin of the Nucleus in Thiolated Gold Nanoclusters”, J. Am. Chem. Soc., 135, 8786-8789 (2013). (doi)

104.  Jiang, D. E.* ”The expanding universe of thiolated gold nanoclusters and beyond”, Nanoscale, 5, 7149-7160 (2013). (Invited feature articledoi)

103. Jiang, D. E.*; Wu, J. Z.* “Microscopic Insights into the Electrochemical Behavior of Non-aqueous Electrolytes in Electric Double-layer Capacitors”, J. Phys. Chem. Lett., 4, 1260-1267 (2013). (Invited perspectivedoi; introductory video on ACS and Youtube).

102. Sun, X. G.*; Liao, C.; Shao, N.; Bell, J. R.; Guo, B.; Luo, H.; Jiang, D. E.; Dai, S. “Bicyclic imidazolium ionic liquids as potential electrolytes for rechargeable lithium ion batteries”, J. Power Sources, 237, 5-12 (2013). (doi).

101. Hillesheim, P. C.; Singh, J. A.; Mahurin, S. M.*; Fulvio, P. F.; Oyola, Y.; Zhu, X.; Jiang, D. E.; Dai, S.* “Effect of alkyl and aryl substitutions on 1,2,4-triazolium-based ionic liquids for carbon dioxide separation and capture”, RSC Advances, 3, 3981 (2013). (doi).

100.  Chai, S. H.*; Schwartz, V.; Howe, J. Y.; Wang, X. Q.; Kidder, M.; Overbury, S. H.; Dai, S.; Jiang, D. E.* ”Graphitic mesoporous carbon-supported molybdenum carbides for catalytic hydrogenation of carbon monoxide to mixed alcohols”, Microporous & Mesoporous Materials, 170, 141-149 (2013). (doi).

99. Liu, H. J.; Cooper, V. R.; Dai, S.; Jiang, D. E.* “Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas”, J. Phys. Chem. Lett., 3, 3343–3347 (2012). (doi)

98. Ganesh, P.*; Kent, P. R. C.; Jiang, D. E. ”Solid-electrolyte Interphase Formation and Electrolyte Reduction at Li-ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics”, J. Phys. Chem. C, 116, 24476 (2012). (doi)

97. Babarao, R.; Custelcean, R.*; Hay, B. P.; Jiang, D. E.* ”Computer-Aided Design of Interpenetrated Tetrahydrofuran-Functionalized 3D Covalent Organic Frameworks for CO2 Capture.” Crystal Growth & Design, 12, 5349 (2012). (doi)

96. Ma, G.; Binder, A.; Chi, M.; Liu, C.; Jin, R.; Jiang, D. E.; Fan, J.*; Dai, S.* “Stabilizing Gold Clusters by Heterostructured Transition-Metal Oxide-Mesoporous Silica Supports for Enhanced Catalytic Activities for CO Oxidation.” ChemComm, 48, 11413 (2012). (doi)

95. Mahurin, S. M.*; Hillesheim, P. C.; Yeary, J. S.; Jiang, D. E.; Dai, S.* “High CO2 Solubility, Permeability and Selectivity in Ionic Liquids with the Tetracyanoborate Anion”, RSC Advances2, 11813 (2012). (doi)

94. Jiang, D. E.*; Overbury, S. H.; Dai, S. “Structures and Energetics of Pt Clusters on TiO2: Interplay between Metal-Metal Bonds and Metal-Oxygen Bonds”, J. Phys. Chem. C, 116, 21880 (2012). (doi)

93. Qian, H.; Jiang, D. E.; Li, G.; Gayathri, C.; Das, A.; Gil, R. Jin, R.* “Monoplatinum Doping of Gold Nanoclusters and Catalytic Application”, J. Am. Chem. Soc., 134, 16159-16162 (2012). (doi)

92. Henderson, D.*; Jiang, D. E.; Jin, Z. H.; Wu, J. Z.* ” Application of Density Functional Theory to Study the Double Layer of an Electrolyte with an Explicit Dimer Model for the Solvent”,  J. Phys. Chem. B, 116, 11356 (2012). (doi)

91. Hillesheim, P.; Mahurin, S. M.;* Fulvio, P.; Yeary, J.; Oyola, Y.; Jiang, D. E.; Dai, S. ”Synthesis and Characterization of Thiazolium-Based Room Temperature Ionic Liquids for Gas Separations”,  Ind. Chem. Eng. Res., 51, 11530 (2012). (doi)

90. Jiang, D. E.*; Jin, Z. H.; Henderson, D.; Wu, J. Z.* ”Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor”, J. Phys. Chem. Lett., 3, 1727-1731 (2012). (doi)

89. Jiang, D. E.*; Walter, M.* “The halogen analogs of thiolated gold nanoclusters.” Nanoscale, 4, 4234-4239 (2012). (Invited article; doiCover Article).

88. Babarao, R.; Dai, S. Jiang, D. E.* ”Nitrogen-Doped Mesoporous Carbon for Carbon Capture – A Molecular Simulation Study.” J. Phys. Chem. C116, 7106 (2012). (doi)

87. Shao, N.; Sun, X. G.; Dai, S.; Jiang, D. E.* ”Oxidation Potentials of Functionalized Sulfone Solvents for High-Voltage Li-Ion Batteries: A Computational Study.” J. Phys. Chem. B116, 3235 (2012). (doi)

86. Feng, G.; Jiang, D. E.; Cummings, P. T.* “Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-like Carbon Interfaces”, J. Chem. Theory Comput., 8, 1058 (2012). (doiCover Article).

85. Mahurin, S.M.*; Yeary, J. S.; Baker, S.; Jiang, D. E.; Dai, S.; Baker, G. A.* “Ring Opened Heterocycles:  Promising Ionic Liquids for Gas Separation and Capture”, J. Membrane Sci., 401-402, 61-67 (2012). (doi)

84. Li, F.Y.*; Jin, P.; Jiang, D. E.; Wang, L.; Zhang, S.B.; Zhao, J. J.; Chen, Z.F. “B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by validated density functionals”, J. Chem. Phys., 136, 074302 (2012). (doi). (#6 of the Most Cited 2012 Articles Published in The Journal of Chemical Physics as of 12 March 2013; out of 2579 papers published in JCP in 2012).

83. Li, F.Y.; Jiang, D. E.*; Zeng, X. C.; Chen, Z. F.* ”Mn Monolayer Modified Rh for Syngas-to-Ethanol Conversion: A First-Principles Study.” Nanoscale4, 1123 (2012). (doiCover Article).

82. Chai, S. H.*; Howe, J. Y.; Wang, X. Q.; Kidder, M.; Schwartz, V.; Golden, M. L.; Overbury, S. H.; Dai, S.; Jiang, D. E.* ”Graphitic Mesoporous Carbon as a Support of Promoted Rh Catalysts for Hydrogenation of Carbon Monoxide to Ethanol”, Carbon, 50, 1574 (2012). (doi)

81. Zhou, H.*; Ganesh, P.; Presser, V.; Wander, M.C.F.; Fenter, P.; Kent, P.R.C.; Jiang, D. E.; Chialvo, A.; McDonough, J.; Shuford, K. L.; Gogotsi, Y. “ Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theory”, Phys. Rev. B,  85, 035406 (2012).(arXivdoi)

80. Jiang, D. E.*; Jin, Z. H.; Wu, J. Z.* “Oscillation of Capacitance inside Nanopores”, Nano Lett., 11, 5373 (2011). (doi)

79. Jiang, D. E.*; Walter, M.* “Au40: A Large Tetrahedral Magic Cluster”, Phys. Rev. B, 84, 193042 (2011). (doiarXiv)

78. Liao, C.; Shao, N.; Han, K. S.; Sun, X. G.*; Jiang, D. E.; Hagaman, E. W.; Dai, S.* “Physiochemical Properties of Imidazolium-derived Ionic Liquids with Different C-2 Substitutions”, Phys. Chem. Chem. Phys., 13, 21503 (2011). (doi)

77. Jupally, V. R.; Kota, R.; Dornshuld, E.; Mattern, D. L.; Tschumper, G. S.; Jiang, D. E.; Dass, A.* “Inter-staple Dithiol Crosslinking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study”, J. Am. Chem. Soc., 133, 20258 (2011). (doi)

76. Shao, N.; Sun, X. G.; Dai, S.; Jiang, D. E.* ”Electrochemical Windows of Sulfone-Based Electrolytes for High-Voltage Li-Ion Batteries.” J. Phys. Chem. B, 115, 12120 (2011). (doi).

75. Wu, J. Z.*; Jiang, T.; Jiang, D. E.*; Jin, Z. H.; Henderson, D. “A classical density functional theory for interfacial layering of ionic liquids.” Soft Matter, 7, 11222 (2011). (doi).

74. Jiang, D. E.* ”Staple Fitness: A Concept to Understand and Predict the Structures of Thiolated Gold Nanoclusters.” Chem. Euro. J., 17, 12289 (2011). (doi).

73. Babarao, R.; Dai, S.; Jiang, D. E.* ”Understanding the High Solubility of CO2 in an Ionic Liquid with the Tetracyanoborate Anion.” J. Phys. Chem. B115, 9789 (2011). (doi).

72. Gao, X; Hodgson, J. L.; Jiang, D. E.; Zhang, S. B.; Nagase, S.; Miller, G. P.; Chen, Z.* “Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene”, Org. Lett., 13, 3316 (2011). (doi).

71. Jiang, D. E.*; Overbury, S. H.; Dai, S. “Interaction of Gold Clusters with a Hydroxylated Surface.” J. Phys. Chem. Lett., 2, 1211 (2011). (doi).

70. Babarao, R.; Dai, S.; Jiang, D. E.* ”Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic-Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment.” J. Phys. Chem. C115, 8126 (2011). (doi).

69. Ganesh, P.*; Jiang, D. E.; Kent, P.R.C. “Accurate static and dynamic properties of liquid-electrolytes for Li-ion batteries from ab initio molecular dynamics.” J. Phys. Chem. B, 115, 3085 (2011). (doi).

68. Wang, C.M.*; Luo, X. Y.; Luo, H.M.; ; Jiang, D. E.; Li, H.R.*; Dai, S*. “Tuning the Basicity of Ionic Liquids for Equimolar CO2 Capture.” Angew. Chem. Int. Ed., 50, 4918 (2011). (doi).

67. Babarao, R.; Dai, S. Jiang, D. E.* ”Functionalizing Porous-Aromatic Frameworks with Polar Organic Groups for High-Capacity and Selective CO2 Separation: A Molecular Simulation Study.” Langmuir27, 3451 (2011). (doi)

66. Jiang, D. E.*; Meng, D.; Wu, J. Z.* “Density functional theory for differential capacitance of planar electric double layers in ionic liquids .” Chem. Phys. Lett.504, 153 (2011). (doi).

65. Pei, Y.*; Shao, N.; Li, H.; Jiang, D. E.*; Zeng, X. C.* “Hollow Polyhedral Structures in Small Gold–Sulfide Clusters.” ACS Nano5, 1441 (2011). (doi). (Highlighted in the Feb. 14, 2011 issue of C&EN Science & Technology Concentrates).

64. Jiang, D. E.*; Dai, S. ”The Role of Low-Coordinate Oxygen on Co3O4(110) in Catalytic CO Oxidation.” Phys. Chem. Chem. Phys., 13, 978 (2011). (doi).

63. Gao, X. F.; Jiang, D. E.; Zhao, Y.L.; Zhang, S.B.; Chen, Z.F.* ”Theoretical Insights into the Structures of Graphene Oxide and Its Chemical Conversions between Graphene.” J. Comput. Theor. Nanosci., 8, 2406 (2011)  (invited review). (doi)

62. Teague, C.M.*; Dai, S.; Jiang, D. E.* ”Computational Investigation of Reactive to Nonreactive Capture of Carbon Dioxide by Oxygen-Containing Lewis Bases.” J. Phys. Chem. A., 114, 11761 (2010). (doi).

61. Wang, C.M.; Luo, H.M.; Jiang, D. E.; Li,  H.R.*; Dai, S.* “Carbon Dioxide Capture by Superbase-Derived Protic Ionic Liquids” Angew. Chem. Int. Ed.49, 5978 (2010). (Selected by the editor as a “Hot Paper”). (doi).

60. Wu, Z.K; Jiang, D.E.*; Lanni, E; Bier, M. E.*; Jin, R.C.* “Sequential Observation of AgnS4- (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). (doi).

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. B80, 115402 (2009). (doiarXiv).

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)18q 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). (doiarXiv)

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 articledoi)

35. Jiang, D. E.*; Dai, S. “Spin States of Zigzag-edged Möbius Graphene Nanoribbons from First Principles.”J. Phys. Chem. C112, 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). (doiarXiv; 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 2007Top 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). (doiarXiv)

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. B108, 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 γ-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 γ-Al2O3-Supported MgO by Surface Extended Energy Loss Fine Structure.” J. Phys. Chem. A106, 2815 (2002). (doi)

9. Jiang, D. E.; Zhao, B.*; Xie, Y.; Pan, G.; Ran, G.; Min, E. “Structure and basicity of γ-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/γ-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 γ-Al2O3 and basicity of MgO/γ-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).

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

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