2019


  1. Cowan, M.; Mpourmpakis, G., Structure-property relationships on thiolate-protected gold nanoclusters. Nanoscale Adv. 2019, DOI: 10.1039/C8NA00246K.
    Link

  2. 2018


  3. Kostetskyy, P.; Nolan, C.; Dixit, M.; Mpourmpakis, G., Understanding Alkane Dehydrogenation through Alcohol Dehydration on γ-Al2O3. Ind. Eng. Chem. Res. 2018, 57(49), 16657-16663.
    Link

  4. Taylor, M. G.; Mpourmpakis, G., Rethinking Heterometal Doping in Ligand-Protected Metal Nanoclusters. J. Phys. Chem. Lett. 2018, 9, 6773-6778.
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  5. Dixit, M.; Kostetskyy, P.; Mpourmpakis, G., Structure–Activity Relationships in Alkane Dehydrogenation on γ-Al2O3: Site-Dependent Reactions. ACS Catal. 2018, 8, 11570-11578.
    Link

  6. Chung, J.; Taylor, M. G.; Granja, I.; Asplin, J. R.; Mpourmpakis, G.; Rimer, J. D., Factors Differentiating the Effectiveness of Polyprotic Acids as Inhibitors of Calcium Oxalate Crystallization in Kidney Stone Disease. Cryst. Growth Des. 2018, 18(9), 5617-5627.
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  7. Austin, N.; Zhao, S.; McKone, J. R.; Jin, R.; Mpourmpakis, G., Elucidating the active sites for CO2 electroreduction on ligand-protected Au25 nanoclusters. Catal. Sci. Technol. 2018, 8(15), 3795-3805.
    Link

  8. Zhao, S.; Austin, N.; Li, M.; Song, Y.; House, S. D.; Bernhard, S.; Yang, J. C.; Mpourmpakis, G.; Jin, R., Influence of Atomic-Level Morphology on Catalysis: The Case of Sphere and Rod-Like Gold Nanoclusters for CO2 Electroreduction. ACS Catal. 2018, 8(6), 4996-5001.
    Link

  9. Yan, Z.; Taylor, M. G.; Mascareno, A.; Mpourmpakis, G., Size-, Shape-, and Composition-Dependent Model for Metal Nanoparticle Stability Prediction. Nano Lett. 2018, 18(4), 2696-2704.
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  10. Estes, J. W.; Dixit, M.; Mpourmpakis, G., Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations. J. Chem. Eng. Data 2018, 63(7), 2430-2437.
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  11. Teixeira, I. F.; Lo, B. T. W.; Kostetskyy, P.; Ye, L.; Tang, C. C.; Mpourmpakis, G.; Tsang, S. C. E., Direct Catalytic Conversion of Biomass-Derived Furan and Ethanol to Ethylbenzene. ACS Catal. 2018, 8(3), 1843-1850.
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  12. Kallitsakis, M. G.; Tancini, P. D.; Dixit, M.; Mpourmpakis, G.; Lykakis, I. N., Mechanistic Studies on the Michael Addition of Amines and Hydrazines To Nitrostyrenes: Nitroalkane Elimination via a Retro-aza-Henry-Type Process. J. Org. Chem. 2018, 83(3), 1176-1184.
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  13. Dean, J.; Yang, Y.; Austin, N.; Veser, G.; Mpourmpakis, G., Design of Copper-Based Bimetallic Nanoparticles for Carbon Dioxide Adsorption and Activation. ChemSusChem 2018, 11(7), 1169-1178.
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  14. Austin, N.; Kostetskyy, P.; Mpourmpakis, G., Design of highly selective ethanol dehydration nanocatalysts for ethylene production. Nanoscale 2018, 10(8), 4004-4009.
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  15. 2017


  16. Taylor, M. G.; Mpourmpakis, G., Thermodynamic stability of ligand-protected metal nanoclusters. Nat. Commun. 2017, 8(), 15988.
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  17. Porosoff, M. D.; Baldwin, J. W.; Peng, X.; Mpourmpakis, G.; Willauer, H. D., Potassium-Promoted Molybdenum Carbide as a Highly Active and Selective Catalyst for CO2 Conversion to CO. ChemSusChem 2017, 10(11), 2408-2415.
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  18. Li, Q.; Taylor, M. G.; Kirschbaum, K.; Lambright, K. J.; Zhu, X.; Mpourmpakis, G.; Jin, R., Site-selective substitution of gold atoms in the Au24(SR)20 nanocluster by silver. J. Colloid Interface Sci. 2017, 505(), 1202-1207.
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  19. Li, Q.; Luo, T. Y.; Taylor, M. G.; Wang, S.; Zhu, X.; Song, Y.; Mpourmpakis, G.; Rosi, N. L.; Jin, R., Molecular "surgery" on a 23-gold-atom nanoparticle. Sci. Adv. 2017, 3(5), e1603193.
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  20. Li, Q.; Lambright, K. J.; Taylor, M. G.; Kirschbaum, K.; Luo, T. Y.; Zhao, J.; Mpourmpakis, G.; Mokashi-Punekar, S.; Rosi, N. L.; Jin, R., Reconstructing the Surface of Gold Nanoclusters by Cadmium Doping. J. Am. Chem. Soc. 2017, 139(49), 17779-17782.
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  21. Kostetskyy, P.; Zervoudis, N. A.; Mpourmpakis, G., Carboranes: the strongest Bronsted acids in alcohol dehydration. Catal. Sci. Technol. 2017, 7(10), 2001-2011.
    Link

  22. Kostetskyy, P.; Mpourmpakis, G., Computational Insights into Adsorption of C4 Hydrocarbons in Cation-Exchanged ZSM-12 Zeolites. Ind. Eng. Chem. Res. 2017, 56(24), 7062-7069.
    Link

  23. Dixit, M.; Peng, X.; Porosoff, M. D.; Willauer, H. D.; Mpourmpakis, G., Elucidating the role of oxygen coverage in CO2 reduction on Mo2C. Catal. Sci. Technol. 2017, 7(23), 5521-5529.

  24. Dixit, M.; Mpourmpakis, G., Developing structure activity relationships in the dehydrogenation of alkanes on oxides. Abstr. Pap. Am. Chem. Soc. 2017, 254(), .

  25. Austin, N.; Ye, J.; Mpourmpakis, G., CO2 activation on Cu-based Zr-decorated nanoparticles. Catal. Sci. Technol. 2017, 7(11), 2245-2251.



  26. 2016


  27. Teixeira, I. F.; Lo, B. T.; Kostetskyy, P.; Stamatakis, M.; Ye, L.; Tang, C. C.; Mpourmpakis, G.; Tsang, S. C., From Biomass-Derived Furans to Aromatics with Ethanol over Zeolite. Angew Chem. Int. Ed. Engl. 2016, 55(42), 13061-13066.
    Link

  28. Chung, J.; Granja, I.; Taylor, M. G.; Mpourmpakis, G.; Asplin, J. R.; Rimer, J. D., Molecular modifiers reveal a mechanism of pathological crystal growth inhibition. Nature 2016, 536(7617), 446-50.
    Link

  29. Austin, N.; Butina, B.; Mpourmpakis, G., CO2 activation on bimetallic CuNi nanoparticles. Prog. Nat. Sci.-Mater. 2016, 26(5), 487-492.



  30. 2015


  31. Taylor, M. G.; Austin, N.; Gounaris, C. E.; Mpourmpakis, G., Catalyst Design Based on Morphology- and Environment-Dependent Adsorption on Metal Nanoparticles. ACS Catal. 2015, 5(11), 6296-6301.

  32. Nikbin, N.; Austin, N.; Vlachos, D. G.; Stamatakis, M.; Mpourmpakis, G., Catalysis at the sub-nanoscale: complex CO oxidation chemistry on a few Au atoms. Catal. Sci. Technol. 2015, 5(1), 134-141.

  33. Marbella, L. E.; Chevrier, D. M.; Tancini, P. D.; Shobayo, O.; Smith, A. M.; Johnston, K. A.; Andolina, C. M.; Zhang, P.; Mpourmpakis, G.; Millstone, J. E., Description and Role of Bimetallic Prenucleation Species in the Formation of Small Nanoparticle Alloys. J. Am. Chem. Soc. 2015, 137(50), 15852-8.
    Link

  34. Kostetskyy, P.; Mpourmpakis, G., Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study. Catal. Sci. Technol. 2015, 5(9), 4547-4555.

  35. Kostetskyy, P.; Maheswari, J. P.; Mpourmpakis, G., Understanding the Importance of Carbenium Ions in the Conversion of Biomass-Derived Alcohols with First-Principles Calculations. J. Phys. Chem. C 2015, 119(28), 16139-16147.

  36. Christiansen, M. A.; Mpourmpakis, G.; Vlachos, D. G., DFT-driven multi-site microkinetic modeling of ethanol conversion to ethylene and diethyl ether on gamma-Al2O3(111). Journal of Catalysis 2015, 323(), 121-131.

  37. Austin, N.; Johnson, J. K.; Mpourmpakis, G., Au-13: CO Adsorbs, Nanoparticle Responds. J. Phys. Chem. C 2015, 119(32), 18196-18202.



  38. 2014


  39. Kostetskyy, P.; Yu, J. Y.; Gorte, R. J.; Mpourmpakis, G., Structure-activity relationships on metal-oxides: alcohol dehydration. Catal. Sci. Technol. 2014, 4(11), 3861-3869.

  40. Herrmann, S.; Stamatakis, M.; Andriotis, A. N.; Mpourmpakis, G., Adsorption Behavior of Noble Metal Clusters and Their Alloys. J. Comput. Theor. Nanosci. 2014, 11(2), 511-520.

  41. Austin, N.; Mpourmpakis, G., Understanding the Stability and Electronic and Adsorption Properties of Subnanometer Group XI Monometallic and Bimetallic Catalysts. J. Phys. Chem. C 2014, 118(32), 18521-18528.

  42. Andriotis, A. N.; Mpourmpakis, G.; Broderick, S.; Rajan, K.; Datta, S.; Sunkara, M.; Menon, M., Informatics guided discovery of surface structure-chemistry relationships in catalytic nanoparticles. J. Chem. Phys. 2014, 140(9), 094705.
    Link



  43. 2013


  44. Wang, T.; Mpourmpakis, G.; Lonergan, W. W.; Vlachos, D. G.; Chen, J. G., Effect of oxide supports in stabilizing desirable Pt-Ni bimetallic structures for hydrogenation and reforming reactions. Phys. Chem. Chem. Phys. 2013, 15(29), 12156-64.
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  45. Feng, S.; Bagia, C.; Mpourmpakis, G., Determination of proton affinities and acidity constants of sugars. J. Phys. Chem. A 2013, 117(24), 5211-9.
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  46. Christiansen, M. A.; Mpourmpakis, G.; Vlachos, D. G., Density Functional Theory-Computed Mechanisms of Ethylene and Diethyl Ether Formation from Ethanol on gamma-Al2O3(100). ACS Catal. 2013, 3(9), 1965-1975.

  47. Andriotis, A. N.; Mpourmpakis, G.; Lisenkov, S.; Sheetz, R. M.; Menon, M., U-calculation of the LSDA plus U functional using the hybrid B3LYP and HSE functionals. Phys. Status Solidi 2013, 250(2), 356-363.



  48. 2012


  49. Vorotnikov, V.; Mpourmpakis, G.; Vlachos, D. G., DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111). ACS Catal. 2012, 2(12), 2496-2504.

  50. Stamatakis, M.; Christiansen, M. A.; Vlachos, D. G.; Mpourmpakis, G., Multiscale modeling reveals poisoning mechanisms of MgO-supported Au clusters in CO oxidation. Nano Lett. 2012, 12(7), 3621-6.
    Link

  51. Roy, S.; Mpourmpakis, G.; Hong, D. Y.; Vlachos, D. G.; Bhan, A.; Gorte, R. J., Mechanistic Study of Alcohol Dehydration on gamma-Al2O3. ACS Catal. 2012, 2(9), 1846-1853.

  52. Courtney, T. D.; Nikolakis, V.; Mpourmpakis, G.; Chen, J. G. G.; Vlachos, D. G., Liquid-phase dehydration of propylene glycol using solid-acid catalysts. Appl. Catal., A 2012, 449(), 59-68.



  53. 2011


  54. Nikbin, N.; Mpourmpakis, G.; Vlachos, D. G., A Combined DFT and Statistical Mechanics Study for the CO Oxidation on the Au-10(-1) Cluster. J. Phys. Chem. C 2011, 115(41), 20192-20200.

  55. Mpourmpakis, G.; Vlachos, D. G., Computational-based catalyst design for thermochemical transformations. MRS Bulletin 2011, 36(3), 211-215.
    Link

  56. Mpourmpakis, G.; Velegrakis, M.; Mihesan, C.; Andriotis, A. N., Symmetry-switching molecular Fe(O2)n(+) clusters. J. Phys. Chem. A 2011, 115(26), 7456-60.
    Link

  57. Mpourmpakis, G.; Stamatakis, M.; Herrmann, S.; Vlachos, D. G.; Andriotis, A. N., Predicting the adsorption behavior in bulk from metal clusters. Chem. Phys. Lett. 2011, 518(), 99-103.

  58. Caratzoulas, S.; Courtney, T.; Mpourmpakis, G.; Mushrif, S.; Xiong, R. C.; Doren, D.; Auerbach, S.; S, l.; S. I., V.; D. G., , Multiscale modeling in The Catalysis Center for Energy Innovation for Biomass Conversion to Fuels and Chemicals. Abstr. Pap. Am. Chem. Soc. 2011, 241(), .



  59. 2010


  60. Mpourmpakis, G.; Caratzoulas, S.; Vlachos, D. G., What controls au nanoparticle dispersity during growth?. Nano Lett. 2010, 10(9), 3408-13.
    Link

  61. Mpourmpakis, G.; Andriotis, A. N.; Vlachos, D. G., Identification of descriptors for the CO interaction with metal nanoparticles. Nano Lett. 2010, 10(3), 1041-5.
    Link



  62. 2009


  63. Mpourmpakis, G.; Vlachos, D. G., The Effects of the MgO Support and Alkali Doping on the CO Interaction with Au. J. Phys. Chem. C 2009, 113(17), 7329-7335.

  64. Mpourmpakis, G.; Vlachos, D. G., Growth mechanisms of metal nanoparticles via first principles. Phys. Rev. Lett. 2009, 102(15), 155505.
    Link

  65. Mpourmpakis, G.; Vlachos, D. G., CATL 90 - First principles calculations of supported catalysts: CO binding on MgO supported gold clusters for the CO oxidation reaction. Abstr. Pap. Am. Chem. Soc. 2009, 237(), 882-882.

  66. Mpourmpakis, G.; Vlachos, D. G., CATL 89 - First principle modeling of catalyst nanoparticle synthesis. Abstr. Pap. Am. Chem. Soc. 2009, 237(), 881-881.

  67. Karim, A. M.; Prasad, V.; Mpourmpakis, G.; Lonergan, W. W.; Frenkel, A. I.; Chen, J. G.; Vlachos, D. G., Correlating particle size and shape of supported Ru/gamma-Al2O3 catalysts with NH3 decomposition activity. J. Am. Chem. Soc. 2009, 131(34), 12230-9.
    Link



  68. 2008


  69. Synowczynski, J.; Andzelm, J.; Mpourmpakis, G.; Vlachos, D. G., COMP 283-Theoretical investigation of the interaction of H2O, H-2, O-2, OH species with the alpha-Al2O3 (0001) surface. Abstr. Pap. Am. Chem. Soc. 2008, 236(), .

  70. Mpourmpakis, G.; Vlachos, D. G., Insights into the early stages of metal nanoparticle formation via first-principle calculations: the roles of citrate and water. Langmuir 2008, 24(14), 7465-73.
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  71. Mpourmpakis, G.; Vlachos, D. G., COMP 72-First principle calculations of supported catalysts: CO binding on MgO supported gold clusters and nanoparticles. Abstr. Pap. Am. Chem. Soc. 2008, 235(), .

  72. Mpourmpakis, G.; Vlachos, D. G., COLL 306-Understanding the silver nanoparticle growth via first principle methods. Abstr. Pap. Am. Chem. Soc. 2008, 235(), .

  73. Mpourmpakis, G.; Froudakis, G. E., Assessing the density functional theory in the hydrogen storage problem. J. Nanosci. Nanotechnol. 2008, 8(6), 3091-6.
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  74. Andriotis, A. N.; Mpourmpakis, G.; Richter, E.; Menon, M., Surface conductivity of hydrogenated diamond films. Phys. Rev. Lett. 2008, 100(10), 106801.
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  75. 2007


  76. Mpourmpakis, G.; Tylianakis, E.; Froudakis, G. E., Carbon nanoscrolls: a promising material for hydrogen storage. Nano Lett. 2007, 7(7), 1893-7.
    Link

  77. Mpourmpakis, G.; Froudakis, G. E.; Lithoxoos, G. P.; Samios, J., Effect of curvature and chirality for hydrogen storage in single-walled carbon nanotubes: a combined ab initio and Monte Carlo investigation. J. Chem. Phys. 2007, 126(14), 144704.
    Link

  78. Mpourmpakis, G.; Froudakis, G. E.; Andriotis, A. N.; Menon, M., Enhancement of the ionization-potential of K and Rb upon chemisorption on a C-60 molecule. J. Phys. Chem. C 2007, 111(18), 6593-6596.

  79. Mpourmpakis, G.; Froudakis, G. E., Why boron nitride nanotubes are preferable to carbon nanotubes for hydrogen storage?An ab initio theoretical study. Catal. Today 2007, 120(3-4), 341-345.



  80. 2006


  81. Mpourmpakis, G.; Tylianakis, E.; Papanikolaou, D.; Froudakis, G. E., A multi scale theoretical study of Li+ interaction with carbon nanotubes. J. Nanosci. Nanotechnol. 2006, 6(12), 3731-5.
    Link

  82. Mpourmpakis, G.; Tylianakis, E.; Papanikolaou, D.; Froudakis, G., Theoretical study of alkaline metal cations in carbon nanotubes. Rev. Adv. Mater. Sci. 2006, 11(1), 92-97.

  83. Mpourmpakis, G.; Tylianakis, E.; Froudakis, G., Hydrogen storage in carbon nanotubes: a multi-scale theoretical study. J. Nanosci. Nanotechnol. 2006, 6(1), 87-90.
    Link

  84. Mpourmpakis, G.; Froudakis, G. E.; Tylianakis, E., Haeckelites: A promising anode material for lithium batteries application. An ab initio and molecular dynamics theoretical study. Appl. Phys. Lett. 2006, 89(23), .

  85. Mpourmpakis, G.; Froudakis, G. E.; Lithoxoos, G. P.; Samios, J., SiC nanotubes: A novel material for hydrogen storage. Nano Lett. 2006, 6(8), 1581-3.
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  86. Mpourmpakis, G.; Froudakis, G., Why alkali metals preferably bind on structural defects of carbon nanotubes: a theoretical study by first principles. J. Chem. Phys. 2006, 125(20), 204707.
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  87. 2005


  88. Mpourmpakis, G.; Froudakis, G. E.; Andriotis, A. N.; Menon, M., Carbon-nanotube tips with edge made of a transition metal. Appl. Phys. Lett. 2005, 87(19), .

  89. Mpourmpakis, G.; Froudakis, G. E.; Andriotis, A. N.; Menon, M., Role of Co in enhancing the magnetism of small Fe clusters. Phys. Rev. B 2005, 72(10), .



  90. 2004


  91. Andriotis, A. N.; Mpourmpakis, G.; Froudakis, G. E.; Menon, M., State-specific RKKY interaction in small magnetic clusters. Phys. Rev. B 2004, 70(10), .

  92. Andriotis, A. N.; Mpourmpakis, G.; Froudakis, G. E.; Menon, M., Magnetic enhancement and magnetic reduction in binary clusters of transition metal atoms. J. Chem. Phys. 2004, 120(24), 11901-4.
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  93. 2003


  94. Stratakis, M.; Rabalakos, C.; Mpourmpakis, G.; Froudakis, G. E., Ene hydroperoxidation of isobutenylarenes within dye-exchanged zeolite Na-Y: control of site selectivity by cation-arene interactions. J. Org. Chem. 2003, 68(7), 2839-43.
    Link

  95. Mpourmpakis, G.; Froudakis, G. E.; Andriotis, A. N.; Menon, M., Understanding the structure of metal encapsulated Si cages and nanotubes: Role of symmetry and d-band filling. J. Chem. Phys. 2003, 119(14), 7498-7502.

  96. Mpourmpakis, G.; Froudakis, G. E.; Andriotis, A. N.; Menon, M., Fe encapsulation by silicon clusters: Ab initio electronic structure calculations. Phys. Rev. B 2003, 68(12), .



  97. 2002


  98. Mpourmpakis, G.; Mhlhuser, M.; Froudakis, G. E.; Peyerimhoff, S. D., Importance of multi-reference configuration interaction for 3uX3g transitions of linear HC7H. Chem. Phys. Lett. 2002, 356(3-4), 398-402.

  99. Andriotis, A. N.; Mpourmpakis, G.; Froudakis, G. E.; Menon, M., Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms. New J. Phys. 2002, 4(), .