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SYQM: Symposium Precise Quantum Molecules

SYQM 1: Precise Quantum Molecules

SYQM 1.4: Invited Talk

Thursday, September 11, 2025, 12:15–12:45, ZHG105

Quantum Simulations in the Chemical Industry — •Ansgar Schäfer — BASF SE, Carl-Bosch-Straße 38, 67056 Ludwigshafen, Germany

Chemical product and process development can be a challenging endeavor if the chemical and structural search space is huge, the number of tunable parameters is big, knowledge about mechanisms is sparse, and experiments are difficult to perform and/or expensive. Therefore, instead of relying on the conventional approach of trial-and-error empiricism only, an efficient way of predicting and preselecting the most promising candidate materials and experiments is highly desirable. The development of efficient and accurate first-principles simulation methods based on quantum mechanics over the last decades enabled virtual experiments with compounds which have not even been synthesized before. With these techniques, we are able to get insights into the structure, properties and chemical reactivity of substances. We gain knowledge about reaction mechanisms and about the properties determining application performance. Very often, results of the simulations are complementary to the available experimental experience. A clever combination of scientific modeling and experiments is the key to success. In this talk, some examples are given about the application of quantum mechanics to real-world chemical problems in an industrial context.

Keywords: Quantum Chemistry; Molecules; DFT; Reaction Mechanisms; Materials Properties