Molecular dynamics of cellulose crystal surfaces with ChemShell. - Reinhard Johann Maurer; Alexander F. Sax (ICCS, 2010)

High-throughput property-driven generative design of functional organic molecules. - Julia Westermayr; Joe Gilkes; Rhyan Barrett; Reinhard Johann Maurer (Nat. Comput. Sci., 2023)

Atomic Simulation Interface (ASI): application programming interface for electronic structure codes. - Pavel V. Stishenko; Thomas W. Keal; Scott M. Woodley; Volker Blum; Benjamin Hourahine; Reinhard Johann Maurer; Andrew J. Logsdail (J. Open Source Softw., 2023)

Structural Bias in Three-Dimensional Autoregressive Generative Machine Learning of Organic Molecules. - Zsuzsanna Koczor-Benda; Joe Gilkes; Francesco Bartucca; Abdulla Al-Fekaiki; Reinhard Johann Maurer (J. Chem. Inf. Model., 2025)

Machine learning configuration-dependent friction tensors in Langevin heatbaths. - Matthias Sachs; Wojciech G. Stark; Reinhard Johann Maurer; Christoph Ortner (Mach. Learn. Sci. Technol., 2025)