Chemical simulations

  Julianna Oláh

How can we design new materials and processes? How can we gain a comprehensive understanding of the structure and reactivity of materials? Nowadays chemical simulations play an essential role in engineering work. This subject presents the background and practice of chemical simulations used in modern industrial development and in academic research. These can be applied e.g., for drug design, catalyst development, modelling the properties of polymers, prediction and interpretation of molecular spectra, and design of chemical reactors. The necessary mathematical and physical background is introduced. Quantum chemical and force field based, as well as continuum and machine learning simulations are all presented. Several examples and practical exercises help to learn the application and approach.