Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy
WATOC 2017
Researcher ID
Google Scholar

Benedikt E. Hörfarter

Benedikt E. Hörfarter, M.Sc., PhD student
Room: B5.022
Phone: +49 89 2180-72404
E-Mail: benedikt.hoerfarter[at]cup.uni-muenchen.de
ORCID: 0009-0009-4783-2078

Research interests:

Exploring chemical reactivity at the atomic level by mixing physical laws, coding, as well as chemical intuition is amazing. Coming from the huge field of molecular simulations, I have investigated novel functional materials for electrochemical and biomedical applications employing quantum chemical, (reactive) force field, and machine learning methods in molecular dynamics (MD) and Monte Carlo (MC) simulations.

In my current research, I take a step towards enhanced sampling techniques by developing and applying hyperreactor dynamics (HRD) approaches for efficient and automated discovery of reaction pathways, building upon promising recent advances in our group. The combination of fast electronic structure methods and various forms of bias potentials make HRD a powerful tool for the daunting task of cleverly navigating chemical compound space.

Publications:

1 B. M. Kriesche, F. R. S. Purtscher, B. E. Hörfarter, T. Stüwe, V. Greussing, B. Friedel, E. Portenkirchner, T. S. Hofer,
"Temperature-Dependent Formation of Carbon Nanodomains in Silicon Oxycarbide Glass─A Reactive Force Field MD Study",
J. Phys. Chem. C 129, 552–561 (2024).