,
Inverse quantum chemistry: Concepts and strategies for rational compound design
International Journal of Quantum Chemistry, 114 (13): 823--837 (июля 2014)
DOI: 10.1002/qua.24687
Аннотация
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.
