Application of quantum calculations in the chemical industry—An overview

2014/11/11 by Peter Deglmann, Ansgar Schäfer, Christian Lennartz · 108 citations
Chemistry · Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Biochemical engineering #Chemistry #Compromise #Computation #Computational chemistry #Computer science #Density functional theory #Engineering #Field (mathematics) #Free Radicals and Antioxidants #Management science #Mathematics #Molecule #Physics #Quantum #Quantum chemical #Quantum chemistry #Quantum computer #Quantum mechanics #Reaction mechanism #Relevance (law) #Solvation #Spectroscopy and Quantum Chemical Studies #Statistical physics

paper · doi:10.1002/qua.24811

published in International Journal of Quantum Chemistry 115(3), 107-136 (Wiley)

openalex publication_date 2014/11/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/22

Abstract

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. © 2014 Wiley Periodicals, Inc.

Citations

• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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