CANELA - Mpourmpakis Lab

68. Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations
Estes, J. W., Dixit, M., and Mpourmpakis, G., J. Chem. Eng. (2018).
67. Designing Cu-based Bimetallic Nanoparticles for CO
2 Adsorption and Activation
Dean, J., Yang, Y., Austin, N., Veser, G., and Mpourmpakis, G., ChemSusChem. (2018). 
66. Design of highly selective ethanol dehydration nanocatalysts for ethylene production 
Austin, N., Kostetskyy, P., and Mpourmpakis, G., Nanoscale (2018).
65. Direct Catalytic Conversion of Biomass-Derived Furan and Ethanol to Ethylbenzene
Teixeira, I.F., Lo, B.T.W., Kostetskyy,P., Ye, L., Tang, C.C, Mpourmpakis, G., Tsang, S.C.E, ACS Catal., 8, 1843–1850 (2018).

64. Mechanistic Studies on the Michael Addition of Amines and Hydrazines To Nitrostyrenes: Nitroalkane Elimination via a Retro-aza-Henry-Type Process
Kallitsakis, M.G.,  Tancini, P. D., Dixit, M., Mpourmpakis, G., Lykakis, I. N., J. Org. Chem.83, 1176–1184 (2018).
​​63. Reconstructing the Surface of Gold Nanoclusters by Cadmium Doping     
Li, Q., Lambright, K. J., Taylor, M. G., Kirschbaum, K., Luo, T. Y., Zhao, J., Mpourmpakis, G., Mokashi-Punekar, S., Rosi, N. L., and Jin, R., J. Am. Chem. Soc.139, 17779–17782 (2017).

62. Elucidating the role of oxygen coverage in CO2 reduction on Mo2C  

Dixit, M., Peng, X., Porosoff, M. D., Willauer, H. D., and Mpourmpakis, G., Catal. Sci. Tech.7, 5521-5529 (2017), journal cover of issue 23

61. Thermodynamic stability of ligand-protected metal nanoclusters

Taylor, M.G and Mpourmpakis, G., Nat. Commun.8, 15988 (2017).
60. Site-selective substitution of gold atoms in the
Au24(SR)20 nanocluster by silver

Li, Q., Taylor, M. G., Kirschbaum, K., Lambright, K. J., Zhu, X., Mpourmpakis, G., and Jin, R. J., Colloid Interface Sci., 24, 1202-1207 (2017).

59. Computational Insights into Adsorption of C4 Hydrocarbons in Cation-Exchanged ZSM-12 Zeolites 

Kostetskyy, P. and Mpourmpakis, G., Ind. Eng. Chem. Res., 56, 7062–7069 (2017), journal cover of issue 26

58. Molecular “surgery” on a 23-gold-atom nanoparticle

Li, Q., Luo, T-Y., Taylor, M.G., Wang, S., Zhu, X., Song, Y., Mpourmpakis, G., Rosi, N.L., and Jin, R., Sci. Adv., 3, e1603193 (2017).
57. CO
2 activation on Cu-based Zr-decorated nanoparticles
Austin, N., Ye, J., and Mpourmpakis, G., Catal. Sci. & Technol., 7, 2245-2251 (2017).
56. Potassium-Promoted Molybdenum Carbide as a Highly Active and Selective Catalyst for CO
2 Conversion to CO
Porosoff, M.D., Baldwin, J.W., Peng, X., Mpourmpakis, G., and Willauer H.D., ChemSusChem, 10, 2408–2415 (2017), 
journal cover of issue 10
55. Carboranes: the strongest Brønsted acids in alcohol dehydration
Kostetskyy, P., Zervoudis, N., and Mpourmpakis, G., Catal. Sci. Technol., 7, 2001-2011 (2017),
journal cover of issue 8

54. COActivation on Bimetallic CuNi Nanoparticles
Austin, N., Butina, B. and Mpourmpakis, G., Prog. Nat. Sci.: Mater. Int.26, 487–492 (2016).

53. Molecular modifiers reveal a mechanism of pathological crystal growth inhibition

Chung, J., Granja, I., Taylor, M. G., Mpourmpakis, G., Asplin, J. R. and  Rimer, J. D., Nature 536, 446–450 (2016)
​52. From Biomass-Derived Furans to Aromatics with Ethanol over Zeolite
​​Teixeira, I. F., Lo, B. T. W., Kostetskyy, P., Stamatakis, M., Ye, L., Tang, C. C., Mpourmpakis, G. and Tsang, S. C. E., Angew. Chem. Int. Ed. 55, 13061-13066 (2016),
journal cover of issue 42

51. Description and Role of Bimetallic Pre-nucleation Species in the Formation of Small Nanoparticle Alloys

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., J. Amer. Chem. Soc. 137, 15852–15858 (2015)
50. Catalyst Design Based on Morphology- and Environment-Dependent Adsorption on Metal Nanoparticles
Taylor M.G., Austin N., Gounaris C., Mpourmpakis G., ACS Catal. 5, 6296–6301 (2015)
49. Structure-activity relationships in the production of olefins from alcohols and ethers: A first-principles theoretical study
Kostetskyy P. and Mpourmpakis G.,Catal. Sci. & Technol. 5, 4547 – 4555 (2015)
48. Au13: CO Adsorbs, Nanoparticle Responds
Austin N., Johnson J.K. and Mpourmpakis G., J. Phys. Chem. C 119, 18196–18202 (2015), 
journal cover of issue 32
47. Understanding the importance of carbenium ions in the conversion of biomass-derived alcohols with first principles calculations
Kostetskyy P., Maheswari J.P., Mpourmpakis G., J. Phys. Chem. C 119, 16139–16147 (2015)

46. Catalysis at the Sub-Nanoscale: Complex CO Oxidation Chemistry on a Few Au Atoms Nikbin N., Austin N., Vlachos D.G., Stamatakis M.,Mpourmpakis G., Catal. Sci. & Technol.5, 134–141 (2015), journal cover of issue 1
45. DFT-driven Multi-Site Microkinetic Modeling of Ethanol Conversion to Ethylene and Diethyl Ether on γ-Al2O3(111) Christiansen M.A., Mpourmpakis G. and Vlachos D.G., J. Catalysis 323, 121-131(2015)
44. Understanding the Stability, Electronic, and Adsorption Properties of Sub-nanometer Group XI Monometallic and Bimetallic Catalysts Austin N. and Mpourmpakis G., J. Phys. Chem. C118, 18521−18528 (2014)
43. Structure-Activity Relationships on Metal-Oxides: Alcohol Dehydration Kostestkyy P., Yu J., Gorte R.J. and Mpourmpakis G., Catal. Sci. & Technol.4, 3861–3869 (2014)
journal cover of issue 11
42. Informatics Guided Discovery of Surface Structure-Chemistry Relationships in Catalytic Nanoparticles Andriotis A.N., Mpourmpakis G., Broderick S., Rajan K., Datta S., Sunkara M., and Menon M., J. Chem. Phys.140, 094705 (2014)
41. Adsorption behavior of noble metal clusters and their alloys Herrmann S., Stamatakis M., Andriotis A.N. and Mpourmpakis G., J. Comput. Theor. Nanosci. 11, 511-520 (2014)
40. Determination of Proton Affinities and Acidity Constants of Sugars Feng S., Bagia C. and Mpourmpakis G., J. Phys. Chem. A117, 5211-5219 (2013)
39. DFT-Computed Mechanisms of Ethylene and Diethyl Ether Formation from Ethanol on γ-Al2O3(100) Christiansen M., Mpourmpakis G. and Vlachos D.G., ACS Catal. 3, 1965–1975, (2013)
38. Effect of Oxide Supports in Stabilizing Desirable Pt–Ni Bimetallic Structures for Hydrogenation and Reforming Reactions Wang T., Mpourmpakis G., Lonergan W.W., Porosoff M.D., Vlachos D.G., Chen J.G., Phys. Chem. Chem. Phys. 15, 12156-12164 (2013)
37. U-calculation of the LSDA plus U functional using the hybrid B3LYP and HSE functionals Andriotis A.N., Mpourmpakis G., Lisenkov S., Sheetz R.M. and Menon M., Phys. Status Solidi (b) 250, 356-363, (2013)
36. A DFT study of furfural conversion to furan, furfuryl alcohol, and 2-methylfuran on Pd(111) Vorotnikov V., Mpourmpakis G. and Vlachos D.G., ACS Catal.2, 2496−2504 (2012)
35. Liquid-Phase Dehydration of Propylene Glycol Using Solid-Acid Catalysts Courtney T.D., Nikolakis V., Mpourmpakis G., Chen J.G. and Vlachos D.G., Appl. Catal. A449, 59– 68 (2012)
34. A Mechanistic Study of Alcohol Dehydration on γ-Al2O3 Roy S., Mpourmpakis G., Hong D.-Y., Vlachos D.G., Bhan A. and Gorte R.J., ACS Catal. 2, 1846−1853 (2012)
33. Multiscale Modeling Reveals Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation Stamatakis M., Christiansen M., Vlachos D.G. and Mpourmpakis G., Nano Lett.12, 3621–3626 (2012)
32. A Combined DFT and Statistical Mechanics Study for the CO Oxidation on the   Au10-1 cluster. Nikbin N., Mpourmpakis G. and Vlachos D.G., J. Phys. Chem. C115, 20192–20200 (2011)
31. Predicting the Adsorption Behavior in Bulk from Metal Clusters Mpourmpakis G., Stamatakis M., Herrmann S., Vlachos D.G. and Andriotis A.N., Chem. Phys. Lett.518, 99-103 (2011)
30. Symmetry-switching molecular Fe(O2)n+ magnets Mpourmpakis G., Velegrakis M., Mihesan C. and Andriotis A.N., J. Phys. Chem. A 115, 26, 7456-7460 (2011)
29. Computational-Based Catalyst Design for Thermochemical Transformations  Mpourmpakis G. and Vlachos D.G., MRS Bulletin36, 211-215 (2011)
28. What Controls Au Nanoparticle Dispersity during Growth? Mpourmpakis G., Caratzoulas S. and Vlachos D.G., Nano Lett. 10, 3408-3413 (2010)
27. Identification of Descriptors for the CO Interaction with Metal Nanoparticles Mpourmpakis G., Andriotis A.N. and Vlachos D.G., Nano Lett. 10, 1041-1045 (2010)
26. Correlating Particle Size and Shape of Supported Ru/g-Al2O3 catalysts with NH3 Decomposition Activity Karim A., Prasad V., Mpourmpakis G., Lonergan W., Frenkel A., Chen J., Vlachos D.G., J. Amer. Chem. Soc., 131, 12230-12239 (2009)
25. The Effects of the MgO Support and Alkali Doping on the CO Interaction with Au Mpourmpakis G. and Vlachos D.G., J. Phys. Chem. C, 113, 7329–7335 (2009)
24. Growth Mechanisms of Metal Nanoparticles via First Principles Mpourmpakis G. and Vlachos D.G., Phys. Rev. Lett. 102, 155505 (2009)
23. Insights into the Early Stages of Metal Nanoparticle Formation via First Principle Calculations: The Roles of Citrate and Water. Mpourmpakis G. and Vlachos D.G., Langmuir 24, 7465-7473 (2008)
22. Surface Conductivity of Hydrogenated Diamond Films. Andriotis A.N., Mpourmpakis G., Richter E., Menon M., Phys. Rev. Lett.100, 106801 (2008)
21. Assessing the Density Functional Theory in the Hydrogen Storage problem. Mpourmpakis G. and Froudakis G.E., J. Nanosci. Nanotechnol.8, 3091–3096 (2008)
20. Carbon Nanoscrolls: A Promising Material for Hydrogen Storage Applications. Mpourmpakis G., Tylianakis E., Froudakis G.E., Nano Lett.7, 1893-1897 (2007) 19. Enhancement of the Ionization-Potential of K and Rb upon Chemisorption on a C60 Molecule. Mpourmpakis G., Froudakis G.E., Andriotis A.N., Menon M., J. Phys. Chem. C111, 6593-6596 (2007)
18. The Effect of Curvature and Chirality for Hydrogen Storage in SWNTs. A Combined Ab-initio and Monte-Carlo Investigation. Mpourmpakis G., Froudakis G.E., Lithoxoos G.P., Samios J., J. Chem. Phys. 126, 144704 (2007)
17. Why Boron Nitride Nanotubes are Preferable to Carbon Nanotubes for Hydrogen Storage? An ab-initio Theoretical Study Mpourmpakis G. and Froudakis G.E., Catal. Today 120, 341-345 (2007)
16. Haeckelites: A New Promising Anode Material for Lithium Batteries Application. A Multi Scale Theoretical Study. Mpourmpakis G., Tylianakis E., Froudakis G.E., Appl. Phys. Let.89, 233125 (2006)
15. Why Alkali Metals Preferably Bind on Structural Defects of Carbon Nanotubes. A Theoretical Study by First Principles. Mpourmpakis G. and Froudakis G.E., J. Chem. Phys.125, 204707 (2006)
14. SiC Nanotubes: A Novel Material for Hydrogen Storage Applications. Mpourmpakis G., Froudakis G.E., Lithoxoos G.P., Samios J., Nano Lett. 6, 1581-1583 (2006)
most accessed article in the period July-September 2006
13. Multi Scale Theoretical Study of Li+ Interaction with Carbon Nanotubes Mpourmpakis G., Tylianakis E, Papanikolaou D, Froudakis G.E., J. Nanosci. Nanotechnol.6, 3731-3735 (2006)
12. Theoretical Study of Alkaline Metal Cations in Carbon Nanotubes Mpourmpakis G., Tylianakis E, Papanikolaou D, Froudakis G.E., Rev. Adv. Mat. Sci.11, 92 (2006)
11. Hydrogen Storage in Carbon Nanotubes: A Multi-Scale Theoretical Study Mpourmpakis G., Tylianakis E., Froudakis G.E., J. Nanosci. Nanotechnol.6, 87-90 (2006)
10. Carbon-nanotube tips with edge made of a transition metal Mpourmpakis G., Froudakis G.E., Andriotis A.N., Menon M., Appl. Phys. Lett.87, 193105 (2005)
9. Role of Co in Enhancing the Magnetism of Small Fe Clusters Mpourmpakis G., Froudakis G.E., Andriotis A.N., Menon M., Phys. Rev. B72, 104417 (2005)
8. State-Specific RKKY Interaction in Small Magnetic Clusters Andriotis A.N., Mpourmpakis G., Froudakis G.E., Menon M., Phys. Rev. B 70, 104421 (2004)
7. Magnetic Enhancement and Magnetic Reduction in Binary Clusters of Transition Metal Atoms Andriotis A.N., Mpourmpakis G., Froudakis G.E., Menon M., J. Chem. Phys.120, 11901 (2004)
6. Fe Encapsulation by Silicon Clusters: Ab initio Electronic Structure Calculations Mpourmpakis G., Froudakis G.E., Andriotis A.N., Menon M., Phys. Rev. B 68, 125407 (2003)
5. Understanding the Structure of Metal Encapsulated Si Cages and Nanotubes: Role of Symmetry and d-band Filling Mpourmpakis G., Froudakis G.E., Andriotis A.N., Menon M., J. Chem. Phys. 119, 7498 (2003)
4. Ab initio MRD-CI Investigation of Linear HC5H+ and  HC7H+ . Mühlhäuser M., Haubrich J., Mpourmpakis G., Mavrandonakis A., Froudakis G.E., Internet Electronic Journal of Molecular Design, 2 biochemm press, (2003)
3. Ene Hydroperoxidation of Isobutenylarenes within Dye-Exchanged Zeolite Na-Y: Control of Site Selectivity by Cation-Arene Interactions Stratakis M., Rabalakos C., Mpourmpakis G., Froudakis G.E., J. Org. Chem. 68, 2839 (2003)
2. Stabilization of Si-based Cage Clusters and Nanotubes by Encapsulation of Transition Metal Atoms Andriotis A.N., Mpourmpakis G., Froudakis G.E., Menon M., New J. Phys.4, 78 (2002)
1.  Importance of Multi-Reference Configuration Interaction for 3Σu- ← X3Σu- Transitions of Linear HC7H Mpourmpakis G., Muhlhauser M., Froudakis G.E., Peyerimhoff S.D., Chem. Phys. Lett.356, 398-402 (2002)

Publications in Refereed Journals (Google Scholar Citations > 2,000)