Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

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 an important role in rational design. 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.

43 pages, 5 figures

References in corpus (3)

• Real-time Quantum Chemistry
• A gradient-directed Monte Carlo approach to molecular design
• Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts

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