Quantum chemical calculations have become an essential tool in many areas of chemical research. While any specific problem still needs a compromise between accuracy and computational cost, better hardware and improved methods have allowed computational chemistry to tackle an ever wider range of questions. It can provide both rationalization of observed behavior and predictions for chemical reactivity.

Peter Deglmann and colleagues, BASF SE, Ludwigshafen, Germany, give an overview of how quantum chemical calculations are used in the industry. They give examples of methods developed in an industry context, where the requirements are often substantially more specific than in an academic environment. The researchers discuss uses of modeling in predicting reactivity and optimizing catalysis, one of the most important subjects in industrial chemistry. The review also summarizes applications as supporting tools for structure characterization, and calculations concerning electronically excited states.

Computational chemistry, both in industry and academia, does not aim to replace experiment, but complement it by explaining and predicting chemical reactions, thus allowing targeted research.

• Application of quantum calculations in the chemical industry – An overview,
  Peter Deglmann, Ansgar Schäfer, Christian Lennartz,
  Int. J. Quantum Chem. 2014.
  DOI: 10.1002/qua.24811