2024

  1. Proe, K. R.; Towarnicky, A.; Fertig, A.; Lu, Z.; Mpourmpakis, G.; Matson, E. M., Impact of Surface Ligand Identity and Density on the Thermodynamics of H Atom Uptake at Polyoxovanadate-Alkoxide Surfaces. Inorg. Chem. 2024, DOI: 10.1021/acs.inorgchem.3c04435.
    Link

  2. Spencer, M. A.; Holzapfel, N. P.; You, K.; Mpourmpakis, G.; Augustyn, V., Participation of electrochemically inserted protons in the hydrogen evolution reaction on tungsten oxides. Chem. Sci. 2024, DOI: 10.1039/D4SC00102H.
    Link

  3. Nguyen-Phan, T; Ellis , J. E.; Nagarajan, A. V.; Howard, B. H.; Mpourmpakis, G.; Kauffman, D., Precisely doping the surface of tin-based electrocatalysts for improved CO2 conversion to liquid chemicals. Appl. Catal. B: Environ. 2024, 340, 123250.
    Link



    4. 2023

  4. Hong, S.; Kauppinen, M. M.; Miu, E. V.; Mpourmpakis, G.; Grönbeck, H., First-principles microkinetic modeling of partial methane oxidation over graphene-stabilized single-atom Fe-catalysts. Catal. Sci. Technol. 2023, DOI: 10.1039/D3CY01335A .
    Link

  5. ×

    Salem, M.; Loevlie, L. J.; Mpourmpakis, G, Single Atom Alloys Segregation in the Presence of Ligands. J. Phys. Chem. C 2023, 127(46), 22790–22798.
    Link

  6. Nilsson, S.; El Berch, J. N.; Albinsson, D.; Fritzsche, J.; Mpourmpakis, G; Langhammer, C., The Role of Grain Boundary Sites for the Oxidation of Copper Catalysts during the CO Oxidation Reaction. ACS Nano 2023, DOI: 10.1021/acsnano.3c06282.
    Link

  7. Miu, E. V.; McKone, J. R.; Mpourmpakis, G., Global and Local Connectivities Describe Hydrogen Intercalation in Metal Oxides. Phys. Rev. Lett. 2023, 131(10), 108001.
    Link

  8. Nguyen-Phan, T. D.; Ellis, J. E.; Nagarajan, A. V.; Howard, B. H.; Mpourmpakis, G.; Kauffman, D. R., Precisely doping the surface of tin-based electrocatalysts for improved CO2 conversion to liquid chemicals. Appl. Catal. B: Environ. 2023, 340, 123250.
    Link

  9. ×

    Kwon, H.; Mpourmpakis, G, Ab Initio Thermochemistry of Highly Flexible Molecules for Thermal Decomposition Analysis. J. Chem. Theory Comput. 2023, 12(19), 3652–3663.
    Link

  10. Leung, K. C.; Hong, S.; Li, G.; Xing, Y.; Ng, B. K. Y.; Ho, P. L.; Ye, D.; Zhao, P.; Tan, E.; Safonova, O.; Wu, T. S.; Li, M. M. J.; Mpourmpakis, G; Tsang, S. C. E., Confined Ru Sites in a 13X Zeolite for Ultrahigh H2 Production from NH3 Decomposition. J. Am. Chem. Soc. 2023, DOI: 10.1021/jacs.3c05092.
    Link

  11. ×

    Abdelgaid, M.; Miu, E. V.; Kwon, H.; Kauppinen, M. M.; Grönbeck, H.; Mpourmpakis, G, Multiscale modeling reveals aluminum nitride as an efficient propane dehydrogenation catalyst. Catal. Sci. Technol. 2023, (13), 3527-3536.
    Link

  12. Liu, R.; El Berch, J. N.; House, S.; Meil, S. W.; Mpourmpakis, G; Porosoff, M. D., Reactive Separations of CO/CO2 mixtures over Ru–Co Single Atom Alloys. ACS Catal. 2023, , 2449–2461.
    Link

  13. Tang, W.; Yang, T.; Morales-Rivera, C. A.; Geng, X.; Srirambhatla, V. K.; Kang, X.; Chauhan, V. P.; Hong, S.; Tu, Q.; Florence, A. J.; Mo, H.; Calderon, H. A.; Kisielowski, C.; Hernandez, F. C. R.; Zou, X.; Mpourmpakis, G; Rimer, J. D., Tautomerism unveils a self-inhibition mechanism of crystallization. Nat. Commun. 2023, DOI: 10.1038/s41467-023-35924-3.
    Link

  14. ×

    Loevlie, D. J.; Ferreira, B.; Mpourmpakis, G, Demystifying the Chemical Ordering of Multimetallic Nanoparticles. Acc. Chem. Res. 2023, DOI: 10.1021/acs.accounts.2c00646.
    Link

  15. Mallette, A. J.; Reiser, J. T.; Mpourmpakis, G; Motkuri, R. K.; Neeway, J. J.; Rimer, J., The effect of metals on zeolite crystallization kinetics with relevance to nuclear waste glass corrosion. NPJ Mater. Degrad. 2023, DOI: 10.1038/s41529-022-00310-9.
    Link

  16. Hong, S.; Mallette, A. J.; Neeway, J. J.; Motkuri, R. K.; Rimer, J.; Mpourmpakis, G, Understanding formation thermodynamics of structurally diverse zeolite oligomers with first principles calculations. Dalton trans. 2023, DOI: 10.1039/D2DT02764J.
    Link



    17. 2022

  17. Li, S.; Nagarajan, A. V.; Du, X.; Li, Y.; Liu, Z.; Kauffman, D. R.; Mpourmpakis, G; Jin, R., Dissecting Critical Factors for Electrochemical CO2 Reduction on Atomically Precise Au Nanoclusters. Angewandte Chemie 2022, DOI: 10.1002/anie.202211771.
    Link

  18. Morales-Rivera, C. A.; Cormack, G.; Burrington, J.; Proust, N.; Mpourmpakis, G, Understanding and Optimizing the Behavior of Al- and Ru-Based Catalysts for the Synthesis of Polyisobutenyl Succinic Anhydrides. Ind. Eng. Chem. Res. 2022, DOI: 10.1021/acs.iecr.2c02003.
    Link

  19. ×

    Mallette, A. J.; Hong, S.; Freeman, E. F.; Saslow, S. A.; Mergelsberg, S.; Motkuri, R. K.; Neeway, J. J.; Mpourmpakis, G; Rimer, J., Heteroatom Manipulation of Zeolite Crystallization: Stabilizing ZnFAU against Interzeolite Transformation. JACS Au 2022, DOI: 10.1021/jacsau.2c00325.
    Link

  20. Ding, R.; Padilla Espinosa, I. M.; Loevlie, D. J.; Azadehranjbar, S.; Baker, A. J.; Mpourmpakis, G; Martini, A.; Jacobs, T. D. B. , Size-dependent shape distributions of platinum nanoparticles. Nanoscale Adv. 2022, DOI: 10.1039/D2NA00326K.
    Link

  21. Choudhary, N.; Abdelgaid, M.; Mpourmpakis, G; Mobin, S. M., CuNi bimetallic nanocatalyst enables sustainable direct carboxylation reactions. Mol. Catal. 2022, 530, 112620.
    Link

  22. Rybacki, M.; Nagarajan, A. V.; Mpourmpakis, G, Ligand removal energetics control CO2 electroreduction selectivity on atomically precise, ligated alloy nanoclusters. Environ. Sci. Nano 2022, DOI: 10.1039/D2EN00157H.
    Link

  23. Abdelgaid, M.; Mpourmpakis, G, Structure–Activity Relationships in Lewis Acid–Base Heterogeneous Catalysis. ACS Catal. 2022, 12, 4268–4289.
    Link

  24. ×

    Miu, E. V.; McKone, J. R.; Mpourmpakis, G, The Sensitivity of Metal Oxide Electrocatalysis to Bulk Hydrogen Intercalation: Hydrogen Evolution on Tungsten Oxide. JACS 2022, 144(14), 6420–6433.
    Link

  25. Salem, M.; Cowan, M. J.; Mpourmpakis, G, Predicting Segregation Energy in Single Atom Alloys Using Physics and Machine Learning. ACS omega 2022, 7(5), 4471–4481.
    Link

  26. Nagarajan, A. V.; Loevlie, D. J.; Cowan, M. J.; Mpourmpakis, G, Resolving electrocatalytic imprecision in atomically precise metal nanoclusters. Curr. Opin 2022, 36, 100784.
    Link



    27. 2021

  27. Li, S.; Nagarajan, A. V.; Zhao, S.; Mpourmpakis, G; Jin, R., Understanding the Single Atom Doping Effects in Oxygen Reduction with Atomically Precise Metal Nanoclusters. J. Phys. Chem. C 2021, 125(45), 24831–24836.
    Link

  28. Sleight, T. W.; Sexton, C. N.; Mpourmpakis, G.; Gilbertson, L. M.; Ng, C. A., A Classification Model to Identify Direct-Acting Mutagenic Polycyclic Aromatic Hydrocarbon Transformation Products. Chem. Res. Toxicol. 2021, 34(11), 2273–2286.
    Link

  29. Dean, J.; Yang, Y.; Veser, G.; Mpourmpakis, G., CuZrO3: If it exists it should be a sandwich. Phys. Chem. Chem. Phys. 2021, 23, 23748-23757.
    Link

  30. ×

    Hong, S.; Mpourmpakis, G, Mechanistic understanding of methane-to-methanol conversion on graphene-stabilized single-atom iron centers. Catal. Sci. Technol. 2021, 11, 6390-6400.
    Link

  31. Li, Y.; Li, S.; Nagarajan, A. V.; Liu, Z.; Nevins, S.; Song, Y.; Mpourmpakis, G; Jin, R., Hydrogen Evolution Electrocatalyst Design: Turning Inert Gold into Active Catalyst by Atomically Precise Nanochemistry. J. Am. Chem. Soc. 2021, 29(143), 11102–11108.
    Link

  32. Cowan, M. J.; Nagarajan, A. V.; Mpourmpakis, G, Correlating structural rules with electronic properties of ligand-protected alloy nanoclusters. J. Chem. Phys. 2021, 155(2), 024303 .
    Link

  33. ×

    Morales-Rivera, C. A.; Proust, N.; Burrington, J.; Mpourmpakis, G, Computational Screening of Lewis Acid Catalysts for the Ene Reaction between Maleic Anhydride and Polyisobutylene. Ind. Eng. Chem. Res. 2021, 60(1), 154–161.
    Link

  34. Mckay, J.; Cowan, M. J.; Morales-Rivera, C. A.; Mpourmpakis, G, Predicting ligand removal energetics in thiolate-protected nanoclusters from molecular complexes. Nanoscale 2021, 13, 2034-2043.
    Link



    35. 2020

  35. Li, S.; Nagarajan, A. V.; Li, Y.; Kauffman, D. R.; Mpourmpakis, G; Jin, R., On the Role of Ligands in Atomically Precise NanoclusterCatalyzed CO2 Electrochemical Reduction. Nanoscale 2020, 13, 2333-2337.
    Link

  36. Li, S.; Nagarajan, A. V.; Alfonso, D. R.; Sun, M.; Kauffman, D. R.; Mpourmpakis, G; Jin, R., Boosting CO2 Electrochemical Reduction with Atomically Precise Surface Modification on Gold Nanoclusters. Angewandte Chemie 2020, 60(12), 6351-6356.
    Link

  37. Li, W.; Taylor, M.G.; Bayerl, D.; Mozaffari, S.; Dixit, M.; Ivanov, S.; Seifert, S.; Lee, B.; Shanaiah, N.; Lu, Y.; Kovarik, L.; Mpourmpakis, G; Karim A.M, Solvent Manipulation of the Pre-reduction Metal-Ligand Complex for Controlled Growth of Pd Nanoparticles. Nanoscale 2020, (13), 206-217.
    Link

  38. Li, Y.; Cowan, M. J.; Zhou, M.; Luo, T; Song, Y.; Wang, H.; Rosi, N. L.; Mpourmpakis, G; Jin, R., Atom-by-Atom Evolution of the Same Ligand-Protected Au21, Au22, Au22Cd1, and Au24 Nanocluster Series. J. Am. Chem. Soc. 2020, 142(48), 20426–20433.
    Link

  39. Li, Y.; Biswas, S.; Luo, T-Y.; Juarez-Mosqueda, R.; Taylor, M.G.; Mpourmpakis, G; Rosi, N.L.; Hendrich, M.; Jin, R., Doping Effect on Magnetism of Thiolate-Capped 25-Atom Alloy Nanoclusters. Chem. Mater. 2020, 21(32), 9238-9244.
    Link

  40. Freeman, E.; Neeway, J.J.; Motkuri, R.K.; Rimer, J.D.; Mpourmpakis, G, Understanding the Initial Zeolite Growth steps with First Principles Calculations. AIChE Journal 2020, 66(12), e17107.
    Link

  41. Li, S.; Alfonso, D.; Nagarajan, A. V.; House S. D.; Yang, J. C.; Kauffman, D. R.; Mpourmpakis, G; Jin, R., Mono-Palladium Substitution in Gold Nanoclusters Enhances CO2 Electroreduction Activity and Selectivity. ACS Catal. 2020, 10(20), 12011–12016.
    Link

  42. Miu, E. V.; Mpourmpakis, G; McKone, J. R., Predicting the Energetics of Hydrogen Intercalation in Metal Oxides Using Acid-Base Properties. ACS Appl. Mater. Interfaces 2020, 12(40), 44658–44670.
    Link

  43. Abdelgaid, M.; Dean, J.; Mpourmpakis, G, Improving Alkane Dehydrogenation Activity on γ-Al2O3 through Ga Doping. Catal. Sci. Technol. 2020, 10, 7194-7202.
    Link

  44. Li, Y.; Taylor, M. G.; Luo, T. Y.; Song, Y.; Rosi, N. L.; Mpourmpakis, G.; Jin, R., Heteroatom Tracing Reveals the 30-Atom Au-Ag Bimetallic Nanocluster as a Dimeric Structure. J. Phys. Chem. Lett. 2020, 11(17), 7307-7312.
    Link

  45. Juneau, M.; Vonglis, M.; Hartvigsen, J.; Frost, L.; Bayerl, D.; Dixit, M.; Mpourmpakis, G.; Morse, J. R.; Baldwin, J. W.; Willauer, H.; Porosoff, M. D., Assessing the viability of K-Mo2C for reverse water-gas shift scale-up: Molecular to laboratory to pilot scale. Energy Environ. Sci. 2020, 13(8), 2524-2539.
    Link

  46. ×

    Cowan, M. J.; Mpourmpakis, G., Towards Elucidating Structure of Ligand-protected Nanoclusters. Dalton Trans. 2020, 49(27), 9191-9202.
    Link

  47. Dean, J.; Cowan, M. J.; Estes, J. W.; Ramadan, M.; Mpourmpakis, G., Rapid Prediction of Bimetallic Mixing Behavior at the Nanoscale. ACS Nano 2020, 14(7), 8171–8180.
    Link

  48. ×

    Cheula, R.; Maestri, M.; Mpourmpakis, G., Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions. ACS Catal. 2020, 10, 6149–6158.
    Link

  49. Li, Y.; Cowan, M. J.; Zhou, M.; Taylor, M. G.; Wang, H.; Song, Y.; Mpourmpakis, G.; Jin, R., Heterometal-Doped M23 (M = Au/Ag/Cd) Nanoclusters with Large Dipole Moments. ACS Nano 2020, 14(6), 6599-6606.
    Link

  50. Li, Y.; Juarez-Mosqueda, R.; Song, Y.; Zhang, Y.; Chai, J.; Mpourmpakis, G.; Jin, R., Ligand Exchange on Au38(SR)24: Substituent Site Effects of Aromatic Thiols. Nanoscale 2020, 12(17), 9423-9429.
    Link

  51. Nagarajan, A. V.; Juarez-Mosqueda, R.; Cowan, M. J.; Jin, R.; Kauffman, D. R.; Mpourmpakis, G., Elucidating the stability of ligand-protected Au nanoclusters under electrochemical reduction of CO2. SN Appl. Sci. 2020, 2(4), 680.
    Link

  52. Isenberg, N. M.; Taylor, M. G.; Yan, Z.; Hanselman, C. L.; Mpourmpakis, G.; Gounaris, C. E., Identification of Optimally Stable Nanocluster Geometries via Mathematical Optimization and Density-Functional Theory. Mol. Syst. Des. Eng. 2020, 5(1), 232-244.
    Link



    53. 2019

  53. ×

    Tan, K.; Dixit, M.; Dean, J.; Mpourmpakis, G., Predicting Metal-Support Interactions in Oxide-Supported Single-Atom Catalysts. Ind. Eng. Chem. Res. 2019, 58(44), 20236-20246.
    Link

  54. Juarez-Mosqueda, R.; Mpourmpakis, G., Elucidating the optical spectra of [Au25(SR)18]q nanoclusters. Phys. Chem. Chem. Phys. 2019, 21, 22272-22282.
    Link

  55. Mozaffari, S.; Li, W.; Dixit, M.; Seifert, S.; Lee, B.; Kovarik, L.; Mpourmpakis, G.; Karim, A. M., The role of nanoparticle size and ligand coverage in size focusing of colloidal metal nanoparticles. Nanoscale Adv. 2019, 1, 4052-4066.
    Link

  56. Dean, J.; Taylor, M. G.; Mpourmpakis, G., Unfolding adsorption on metal nanoparticles: Connecting stability with catalysis. Sci. Adv. 2019, 5(9), eaax5101.
    Link

  57. Cowan, M.; Higaki, T.; Jin, R.; Mpourmpakis, G., Understanding the Solubility Behavior of Atomically Precise Gold Nanoclusters. J. Phys. Chem. C 2019, 123(32), 20006-20012.
    Link

  58. Cowan, M. J.; Mpourmpakis, G., Structure-property relationships on thiolate-protected gold nanoclusters. Nanoscale Adv. 2019, 1(1), 184-188.
    Link



    59. 2018

  59. Cholewinski, M. C.; Dixit, M.; Mpourmpakis, G., Computational Study of Methane Activation on γ-Al2O3. ACS Omega 2018, 3(12), 18242-18250.
    Link

  60. ×

    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

  61. ×

    Taylor, M. G.; Mpourmpakis, G., Rethinking Heterometal Doping in Ligand-Protected Metal Nanoclusters. J. Phys. Chem. Lett. 2018, 9, 6773-6778.
    Link

  62. ×

    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

  63. 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.
    Link

  64. 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

  65. 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

  66. 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.
    Link

  67. 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.
    Link

  68. 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.
    Link

  69. 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.
    Link

  70. ×

    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.
    Link

  71. Austin, N.; Kostetskyy, P.; Mpourmpakis, G., Design of highly selective ethanol dehydration nanocatalysts for ethylene production. Nanoscale 2018, 10(8), 4004-4009.
    Link



    72. 2017

  72. Taylor, M. G.; Mpourmpakis, G., Thermodynamic stability of ligand-protected metal nanoclusters. Nat. Commun. 2017, 8, 15988.
    Link

  73. ×

    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.
    Link

  74. 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.
    Link

  75. 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.
    Link

  76. 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.
    Link

  77. ×

    Kostetskyy, P.; Zervoudis, N. A.; Mpourmpakis, G., Carboranes: the strongest Bronsted acids in alcohol dehydration. Catal. Sci. Technol. 2017, 7(10), 2001-2011.
    Link

  78. 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

  79. ×

    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.
    Link

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



    81. 2016

  81. ×

    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

  82. 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

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



    84. 2015

  84. 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.
    Link

  85. ×

    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.
    Link

  86. 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

  87. 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.
    Link

  88. 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.
    Link

  89. 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.
    Link

  90. ×

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



    91. 2014

  91. ×

    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.
    Link

  92. 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.
    Link

  93. 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.
    Link

  94. 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



    95. 2013

  95. 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.
    Link

  96. Feng, S.; Bagia, C.; Mpourmpakis, G., Determination of proton affinities and acidity constants of sugars. J. Phys. Chem. A 2013, 117(24), 5211-9.
    Link

  97. 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.
    Link

  98. 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.
    Link



    99. 2012

  99. 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.
    Link

  100. 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

  101. 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.
    Link

  102. 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.
    Link



    103. 2011

  103. 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.
    Link

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

  105. 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

  106. 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.
    Link



    107. 2010

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

  108. 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



    109. 2009

  109. 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.
    Link

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

  111. 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



    112. 2008

  112. 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.
    Link

  113. Mpourmpakis, G.; Froudakis, G. E., Assessing the density functional theory in the hydrogen storage problem. J. Nanosci. Nanotechnol. 2008, 8(6), 3091-6.
    Link

  114. Andriotis, A. N.; Mpourmpakis, G.; Richter, E.; Menon, M., Surface conductivity of hydrogenated diamond films. Phys. Rev. Lett. 2008, 100(10), 106801.
    Link



    115. 2007

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

  116. 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

  117. 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.
    Link

  118. 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.
    Link



    119. 2006

  119. 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

  120. 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.
    Link

  121. 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

  122. 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.
    Link

  123. 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.
    Link

  124. 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.
    Link

  125. 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.
    Link



    126. 2005

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

  127. 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.
    Link



    128. 2004

  128. Andriotis, A. N.; Mpourmpakis, G.; Froudakis, G. E.; Menon, M., State-specific RKKY interaction in small magnetic clusters. Phys. Rev. B 2004.
    Link

  129. 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.
    Link



    130. 2003

  130. 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

  131. 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.
    Link

  132. Mühlhäuser, M.; Haubrich, J.; Mpourmpakis, G.; Mavrandonakis, A.; Froudakis, G.E., Ab initio MRD-CI Investigation of Linear HC5H+ and HC7H+. Internet Electronic Journal of Molecular Design 2003.
    Link

  133. Mpourmpakis, G.; Froudakis, G. E.; Andriotis, A. N.; Menon, M., Fe encapsulation by silicon clusters: Ab initio electronic structure calculations. Phys. Rev. B 2003.
    Link



    134. 2002

  134. 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.
    Link

  135. 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.
    Link