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Interpretation aids

  • Some thoughts on computational chemistry

    Speaker: Professor Frank Neese
    Institute: Max Planck Institut für Kohlenforschung
    Country: Germany
    Speaker Link:

    Frank Neese

    Department of Molecular Theory and Spectroscopy
    Max Planck Institut für Kohlenforschung
    Kaiser-Wilhelm Platz 1
    D-45470 Mülheim an der Ruhr

    Video Recording

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    The famous philosopher Karl Popper has taught us the elementary principles upon which modern science is built. The key concept is the one of falsification, that is, the realization that scientific theories can never be positively proven to be correct but can only be disproven by experience, e.g. experiment. This concept is of particular importance in the framework of contemporary computational chemistry where the link between theory and experiment is often broken or neglected. As a consequence, scientifically invalid conclusions are frequently being drawn from calculations that have no connection to reality whatsoever. In the lecture, the philosophical principles that should guide computational chemistry studies will be reviewed and it will be argued that the many different spectroscopic techniques provide a particular powerful meeting ground for theory and experiment. These principles will be illustrated by some examples from actual studies.