Application of Quantum Calculations in the Chemical Industry-An Overview

摘要

The field of quantum chemistry experienced huge progress in the past two decades. The drivers for this have been the availability of more and more powerful computer hardware, the development and implementation of improved methods with a better balanced compromise between accuracy and efficiency, as well as pioneering work how these methods are successfully applied to real-world problems. Thus, quantum calculations, in particular via density functional theory, became an essential tool in many branches of chemical research. This article tries to give an overview how quantum chemical modeling is used in chemical industry, which is done by reviewing papers written by authors from chemical companies. Various topics of particular industrial relevance are introduced together with strategies how to address them via quantum calculations. Examples are the computation of reaction thermodynamics and kinetics as the key ingredients to understand and predict chemical reactivity, but also solvation models as well as methods to describe electronically excited states. (c) 2014 Wiley Periodicals, Inc.