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)

Nematollahi, G. A.: Multiscale description of super-saturated ferrite in severely deformed pearlitic wires. Dissertation, Ruhr-Universität Bochum, Bochum, Germany (2014)

Lange, B.: Limitierungen der p-Dotierbarkeit von Galliumnitrid: Eine Defektstudie von GaN:Mg auf Basis der Dichtefunktionaltheorie. Dissertation, Universität Paderborn, Paderborn, Germany (2012)

Hamou, F. R.: Numerical Investigation of Scanning Electrochemical Potential Microscopy (SECPM). Dissertation, Fakultät für Physik und Astronomie der Ruhr-Universität, Bochum, Germany (2010)

Abu-Farsakh, H.: Understanding the interplay between thermodynamics and surface kinetics in the growth of dilute nitride alloys from first principles. Dissertation, University of Paderborn, Paderborn, Germany (2010)

Marquardt, O.: Implementation and application of continuum elasticity theory and a k.p-model to investigate optoelectronic properties of semiconductor nanostructures. Dissertation, University of Paderborn, Paderborn, Germany (2010)

Grabowski, B.: Towards ab initio assisted materials design: DFT based thermodynamics up to the melting point. Dissertation, University of Paderborn, Paderborn, Germany (2009)