Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water. - Evgeny Moerman; David Furman; David J. Wales (J. Chem. Inf. Model., 2021)

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. - Evgeny Moerman; Felix Hummel; Andreas Grüneis; Andreas Irmler; Matthias Scheffler (J. Open Source Softw., 2022)