Wolf, E.: The interfacial contact of Cu/ZnO, and doped ZnO - different routes to modify the electronic, structural, and catalytic properties. Dissertation, Freie Universität, Berlin (2021)

Bergmann, N.: Investigation of oxidized Cu surfaces using Gaussian Approximation Potentials. Master, Technische Universität, München (2021)

Hildebrandt, P.-N.: Time-, momentum- and towards branch-resolved phonon dynamics in MoS₂. Master, Humboldt-Universität zu, Berlin (2021)

Horlebein, J.: Characterisation of Cold and Isolated Biomolecules. Master, Freie Universität, Berlin (2021)

Lim, B.: Discussion, implementation and demonstration of AI-guided active workflows. Master, Technische Universität, Darmstadt (2021)

Oehlers, M.: Identifying exceptional data points in materials science using machine learning. Master, Technische Universität, Berlin (2021)

Sauerland, L.: Machine-learned interatomic potentials for the syngas conversion on Rhodium. Master, Ludwig-Maximilians-Universität, München (2021)

Seifert, J.: Characterization and frequency stabilization of a continuous dye laser system for molecular spectroscopy. Master, Berliner Hochschule für Technik, Berlin (2021)

Lütgert, J.: Out-Standing: Ultrafast dynamics of photogenerated monomers in a terrylene H-aggregate. Bachelor, Humboldt Universität, Berlin (2021)

Boley, M.; Scheffler, M.: Learning Rules for Materials Properties and Functions. (2021)

Ghiringhelli, L. M.: Interpretability of machine-learning models in physical sciences. (2021)

Hermann, K.: Structure and Morphology of Crystalline Metal Nanoparticles: Polyhedral Cubic Particles. (2021)

Neumann, F.; Margraf, J.; Reuter, K.; Bruix, A.: Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm. (2021)

Xian, R. P.; Ernstorfer, R.; Pelz, P. M.: Scalable multicomponent spectral analysis for high-throughput data annotation. (2021)

König, C.; Krewald, V.; Roemelt, M.; Rossi, M. (Eds.): Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL (Special issue). International Journal of Quantum Chemistry 121, (3) (2021)

Schwarz, H.; Friedrich, B.: Rudolf Zahradník (1928 – 2020), Chemistry World, (2021)

Friedrich, B.; Herschbach, D.: Jan Peter Toennies: an ebullient serendipitous adventurer. Physical Chemistry Chemical Physics 23 (13), pp. 7525 - 7540 (2021)

Ghiringhelli, L. M.: An AI-toolkit to develop and share research into new material. Nature Reviews Physics 3, 724 (2021)

König, C.; Krewald, V.; Roemelt, M.; Rossi, M.: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL. International Journal of Quantum Chemistry 121 (3), e26587 (2021)

Schwarz, H.; Friedrich, B.: Obituary for Rudolf Zahradník (1928-2020): “To Do What’s Right”. Theoretical Chemistry Accounts 140 (3), 28 (2021)