Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 114, Issue 13, Pages 823-837Publisher
WILEY
DOI: 10.1002/qua.24687
Keywords
inverse methods; quantum chemistry; compound design
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Funding
- Swiss National Science Foundation SNF [200020_144458/1]
- Swiss National Science Foundation (SNF) [200020_144458] Funding Source: Swiss National Science Foundation (SNF)
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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. (c) 2014 Wiley Periodicals, Inc.
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