Correlated first-principles methods for applications in exploration-supported synthesis planning

• Applicant: Dr. Jan Patrick Unsleber
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2019 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 419148175

• Final Report Year: 2021

Final Report Abstract

Chemical reaction networks are at the core of how we model our understanding of chemistry. Every chemical process can be broken down into a set of reactions that form a reaction network. Hence, the automated, computer based simulation and exploration of these reaction networks is a great technology to drive the development and discovery of new chemical processes and materials. In order to derive meaningful results from these explorations, the data generated needs to be calculated with, or referenced against highly accurate quantum chemical methods. During the funding period of this project we developed a free, open-source software framework, that allows for the automated exploration of these networks. Additionally, we implemented a new quantum chemical method that combines two already existing methods, capturing the benefits of both. This implementation is currently undergoing rigorous testing. It will then serve as the aforementioned reference method for the automated explorations of chemical reaction networks. The final version of this highly accurate method will also be made available free and open-source.

Publications

• ”The Exploration of Chemical Reaction Networks”, Annu. Rev. Phys. Chem., (2020) 71, 121-142
  J. P. Unsleber, and M. Reiher