Institute of High Performance Computing

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People

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Material Science & Engineering (MSE)

Dr. Alexander GENEST

Dr. Alexander GENEST


Research Interests:

  • Homogeneous catalysis
  • Heterogeneous catalysis
  • Metal clusters and their scaling

Qualifications:

  • Diploma in Chemistry, Technische Universität München, Munich, Germany, 2002
  • Doctorate in Theoretical Chemistry, Technische Universität München, Munich, Germany, 2007

Published Journals/ Articles:

Journals

    • I. V. Yudanov, A. Genest, S. Schauermann, H. –J. Freund, N. Rösch: Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value Nano Lett., 12 (4), 2134–2139 (2012).
    • D. Basaran, A. Genest, N. Rösch: Comment on “Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol” [J. Catal. 269 (2010) 411–420], J. Catal. 287, 210-213 (2012).
    • R. Koitz, T. M. Soini, A. Genest, S.B. Trickey, N. Rösch: Structure-Dependence of the Magnetic Moment in Small Palladium Clusters: Surprising Results from the M06-L meta-GGA Functional, Int. J. Quantum Chem. 112 (1) 113–120 (2012).
    • N. Rösch, G. P. Petrova, P. St. Petkov, A. Genest, S. Krüger, H. A. Aleksandrov, G. N. Vayssilov: Impurity Atoms on Small Transition Metal Clusters. Insights from Density Functional Model Studies, Top. Catal. 54, 363-377 (2011).
    • I. V. Yudanov, A. Genest, N. Rösch: DFT Studies of Palladium Model Catalysts: Structure and Size Effects, J. Clust. Sci. 22 (3) 433-448 (2011).
    • J.-H. Fischer-Wolfarth, J. A. Farmer, J. M. Flores-Camacho, A. Genest, I. V. Yudanov, N. Rösch, C. T. Campbell, S. Schauermann, H.-J. Freund: Particle Size Dependent Heats of Adsorption of CO on Supported Pd Nanoparticles as Measured with a Single-Crystal Microcalorimeter, Phys. Rev. B 81, 241416(R), 1-4 (2010)
    • A. Doroodian, J. E. Dengler, A. Genest, N. Rösch, B. Rieger: Methylguanidinium-Borhydride: An Ionic Liquid with Covalently Bound Hydrogen as Hydrogen Storage Material, Angew. Chemie Int. Ed. Engl. 49, 1871–1873 (2010).
    • A. Genest, S. Krüger, N. Rösch: Electronic and Geometric Structure of the Cluster Compound Au55[P(C6H5)3]12Cl6. A Computational Study, Z. Naturforsch. 64b, 1246 – 1258 (2009).
    • I. V. Yudanov, M. Metzner, A. Genest, N. Rösch: Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Pd Nanoclusters, J. Phys. Chem. C 112, 20269-20275 (2009).
    • A. Genest, S. Krüger, N. Rösch: Impurity Effects on Small Pd Clusters: A Relativistic Density Functional Study of Pd4X, X = H, C, O, J. Phys. Chem. A 112, 7739-7744, (2008).
    • S. Krüger, C. Bussai, A. Genest, N. Rösch: Two Hydrogen Ligands on Tetrairidium Clusters: A Relativistic Density Functional Study, Phys. Chem. Chem. Phys. 8, 3391-3398 (2006)
    • A. Genest, A. Woiterski, S. Krüger, A. M. Shor, N. Rösch: The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu13(SCH2CH3)8, J. Chem. Theor. Comp. 2, 47-58 (2006).
    • A. Genest, S. Krüger, A. B. Gordienko, and N. Rösch: Gold-Thiolate Clusters: A Relativistic Density Functional Study of the Model Species Au13(SR)n, R = H, CH3, n = 4, 6, 8, Z. Naturforsch. 59b, 1585-1599 (2004).

Conferences

    • Talk at 45. Jahrestreffen Deutscher Katalytiker, Weimar, Germany, A. Genest, D. Basaran, C. Chiu, N. Rösch: Biomass upgrading by aqueous phase processes. A computational study
    • Talk at ACS fall meeting in Denver, CO, H. A. Aleksandrov, L. V. Moskaleva, Z.-J. Zhao, D. Basaran, Z.-X. Chen, D. Mei, N. Rösch, A. Genest: Conversion of Unsaturated Hydrocarbons. A Computational Study
    • Poster at 50th Sanibel Symposium, St. Simons Island, GA, USA, A. Genest, I. V. Yudanov, S. Krüger, N. Rösch: Computational studies on metal clusters: From molecular species to particles

This page is last updated at: 16-AUG-2012