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

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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.

Key References

Neese, F. High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad Angewandte Chemie-International Edition 2017, 56, 11003-11010.
Popper, K. The logic of scientific discovery, Hutchinson & Co, 1959. Reprints are readily available,

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