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Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Quantenchemie der Festkörper/ Katalyse

MonaLisa Publications

Publications

  1. M. Alessio, D. Usvyat, J. Sauer
    Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) surface
    icon pdfJ. Chem. Theory Comput. 15 (2019) 1329 - 1344
  2. M. Rybicki, J. Sauer
    Acid Strength of Zeolitic Brønsted Sites - Dependence on Dielectric Properties
    icon pdfCatal. Today 323 (2019) 86 - 93
  3. M. Rybicki, J. Sauer
    Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H-MFI
    icon pdfJ. Am. Chem. Soc. 140 (2018) 18151 - 18161
  4. G. Piccini, M. Alessio, J. Sauer
    Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI
    icon pdfPhys. Chem. Chem. Phys. 20 (2018) 19964 - 19970
  5. M. Alessio, F. Bischoff, J. Sauer
    Chemically Accurate Adsorption Energies for Methane and Ethane Monolayers on the MgO(001) Surface
    icon pdfPhys. Chem. Chem. Phys. 20 (2018) 9760-9769
  6. G. Piccini, M. Alessio, J. Sauer
    Ab initio calculation of rate constants for molecule - surface reactions with chemical accuracy
    icon pdfAngew. Chem. Int. Ed.54 (2016) 5235-5237
    icon pdfAngew. Chem. 128 (2016) 5321-5323
  7. G. Piccini, M. Alessio, J. Sauer, Y. Zhi, Y. Liu, R. Kolvenbach, A. Jentys, J. A. Lercher
    Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite
    icon pdfJ. Phys. Chem. C 119 (2015) 6128–6137