Inverse quantum chemistry: Concepts and strategies for rational compound design |
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Authors: | Thomas Weymuth Markus Reiher |
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Institution: | ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir‐Prelog‐Weg 2, , 8093 Zürich, Switzerland |
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Abstract: | The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays a decisive role in the design process. While traditional quantum chemical approaches predict the properties of a predefined molecular structure, the goal of inverse quantum chemistry is to find a structure featuring one or more desired properties. Herein, we review inverse quantum chemical approaches proposed so far and discuss their advantages as well as their weaknesses. © 2014 Wiley Periodicals, Inc. |
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Keywords: | inverse methods quantum chemistry compound design |
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