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    THE PÖPPLER GROUP: ORGANIC STRUCTURAL CHEMISTRY

    Marvin attended CASTEP training workshop in Oxford

    25.10.2018

    From 20th-24th August 2018 Marvin attended this year’s CASTEP Training Workshop in Oxford, UK. The workshop was organized as a hands-on training event consisting of a mixture of theory and background information sessions combined with training modules directly on the computer. The developers as well as advanced users were leading through the sessions. The workshop 2018 was aimed at scientists who want to use density functional theory (DFT) methods in their research with a specific focus on the prediction ofsolid-state NMR parameters and simulations supporting electron microscopy.

    Apart from the science part, the attendants competed in an Oxford treasure hunt, explored the English culture in more detail by joint evenings in crowded local pubs and could live inside a proper college environment. All in all, it sounds like a great experience!

    The CASTEP (CAmbridge Serial Total Energy Package) code enables the calculation of properties in solid materials from first principles using density functional theory, plane wave basis sets and ultrasoft pseudopotentials. It offers a wide range of properties, e.g. energetics, vibrational properties, and in particular several spectroscopic properties such as infra-red, Raman and NMR spectroscopy.

    In our workgroup we mainly use the CASTEP code to optimize the geometry of periodic structures and calculate their NMR properties to learn more about intra- and intermolecular interactions in our drug-polymer materials. In Marvin’s case this is the structurally complex cancer drug Paclitaxel.

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    Juniorprofessur für Organische Strukturchemie am Institut für Organische Chemie
    Am Hubland
    97074 Würzburg

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