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Chemical Space

  • Amsterdam Modeling Suite (AMS) workshops

    Speaker: ADF
    Institute: Software for Chemistry & Materials
    Country: The Netherlands
    Speaker Link:

    Fedor Goumans, Thomas Soini & Ole Carstensen

    Software For Chemistry and Materials, Amsterdam.

    Session 1: Molecules

    by Fedor Goumans

    • Short introduction Amsterdam Modeling Suite & the Graphical Interface
    • Building & importing molecules and structures
    • Calculating spectroscopy properties: IR, UV/VIS, NMR
    • Conformers & Potential Energy Surfaces
    • Transition States

    Session 2: Periodic Systems

    by Thomas Soini & Ole Carstensen

    • Importing cif files, structure database, slicing surfaces, polymers and nanotubes
    • Electronic structure and properties of semiconductors
    • Mechanical properties of polymers
    • Molecule gun for high-impact processes and depositon
    • Battery discharge with Grand Canonical Monte Carlo