Friák, M.: Ab initio based approaches to the theory-guided materials design. Lecture: EU Regional School – Materials Science, Aachen Institute for Advanced study in Computational Engineering Science (AICES), RWTH Aachen, Germnay, September 22, 2008

Sander, B.; Ma, D.; Friák, M.; Roters, F.; Zaafarani, N.; Zaefferer, S.; Neugebauer, J.; Raabe, D.: 1) Design of new Ti-based biomaterials by using ab-initio simulations, FEM, and experiments 2) Detailed analysis of an indent. Lecture: AICES – MIT conference, RWTH Aachen, Germany, October 08, 2007

Raabe, D.; Roters, F.; Sachs, C.; Romano, P.; Al-Sawalmih, A.; Fabritius, H.; Zaefferer, S.; Bastos da Silva, A. F.; Konrad, J.; Neugebauer, J. et al.; Petrov, M.; Lymperakis, L.: Micromechanics of Metallic Crystals and Fresh Lobster. Lecture: Lecture at MPI für Mikrostrukturphysik, Halle, Germany, 2006

Raabe, D.; Sachs, C.; Fabritius, H.; Friák, M.; Petrov, M.; Nikolov, S.; Romano, P.; Neugebauer, J.: Principles to design and simulate hierarchical materials with property-relevant structural features.

Deißenbeck, F.: Development of an ab initio electrochemical cell: Understanding the dielectric properties of interfacial water and Mg dissolution from first principles. Dissertation, Philipps-Universität Marburg, Germany (2024)

Atila, A.: Influence of Structure and Topology on the Deformation Behavior and Fracture of Oxide Glasses. Dissertation, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) (2023)

Janßen, J.: pyiron – an integrated development environment for ab-initio thermodynamics. Dissertation, Paderborn University, Germany (2021)

Lochner, F.: Interplay of Real Space and Electronic Structure for Iron-Based Superconductors: An ab initio Study. Dissertation, Ruhr-Universität Bochum, Germany (2021)

Zendegani, A.: Ab initio based study of the thermodynamics of complex intermetallics. Dissertation, Ruhr-Universität Bochum (2020)

Surendralal, S.: Development of an ab initio computational potentiostat and its application to the study of Mg corrosion. Dissertation, Ruhr Universität Bochum (2020)

Yoo, S.-H.: Development of a computational framework to determine the chemical and thermodynamic stability of electrode materials in an electrochemical environment. Dissertation, Ruhr-Universität Bochum (2020)

Gupta, A.: Ab initio based study of precipitate formation in advanced structural Al-based alloys. Dissertation, Ruhr-Universität Bochum (2019)

Sözen, H. I.: Ab initio phase stabilities of Ce-based hard magnetic materials. Dissertation, Ruhr-Universität Bochum (2019)

Korbmacher, D.: Ab initio study of strongly anharmonic and dynamically unstable systems. Dissertation, Ruhr-Universität Bochum (2019)

Vatti, A. K.: An ab initio study of muscovite mica and formation energy of ions in liquid water. Dissertation, Fakultät für Maschinenbau der Ruhr-Universität Bochum, Bochum, Germany (2016)

Bhogireddy, V. S. P. K.: Liquid metal induced grain boundary embrittlement: A multi-scale study. Dissertation, Fakultät für Maschinenbau der Ruhr-Universität Bochum, Bochum, Germany (2016)

Aydin, U.: Interstitial solution enthalpies derived from rst-principles: Knowledge Discovery using High-Throughput Databases. Dissertation, Universität Paderborn, Fakultät für Naturwissenschaften, Paderborn, Germany (2016)

Glensk, A.: Anharmonic contributions to ab initio computed thermodynamic material properties. Dissertation, University of Paderborn, Paderborn, Germany (2015)

Kenmoe, S.: Ab Initio Study of the Low-Index Non-Polar Zinc Oxide Surfaces in Contact with Water: from Single Molecules to Multilayers. Dissertation, Fakultät für Physik und Astronomie der Ruhr-Universität Bochum, Bochum, Germany (2015)

Pei, Z.: Theory-guided combinatorial materials design of ductile Mg-based alloys: employing ab initio and atomistic methods. Dissertation, RWTH Aachen, Aachen, Germany (2015)