» Back to overview
Proposing Institution

Lehrstuhl für Theoretische Chemie,TUM
Project Manager

Dr. rer. nat. Johannes Margraf
Lichtenbergstr. 4
85747 Garching
The chemical space concept refers to the set of all solids and molecules across compositional and configurational space. In practice, limited subsets of chemical space are usually defined according to some boundary conditions (e.g. all organic molecules up to a certain size). The aim of our current project is to understand chemical reactivity through the lens of the chemical space concept. To this end, we have developed methods for the systematic and exhaustive enumeration of reaction intermediates. Unlike previous enumeration efforts (which were focused on stable, drug-like molecules1) we have thus obtained an extremely diverse dataset of molecular fragments, with an unprecedented coverage of chemical space. In order to exploit this dataset, we propose to conduct high-throughput quantum chemical calculations for ca. 22k molecules. This will allow us to obtain information about their geometries, thermochemistry and electronic properties. For a subset of ca. 200 molecules, we additionally plan to calculate adsorption energies on different transition metal surfaces. The thus obtained data will be used to develop machine-learning models to predict catalytic properties.

Impressum, Conny Wendler