Publications of Jörg Neugebauer

Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Insights into processes at electrochemical solid/liquid interfaces from ab initio molecular dynamics simulations. ICTP-Workshop on “Physics and Chemistry of Solid/Liquid Interfaces for Energy Conversion and Storage”, Virtual Meeting, Trieste, Italy (2021)

Neugebauer, J.: Materials design by exploiting high-dimensional chemical and structural configuration spaces. Kolloquium im Rahmen des SFB 986, Technische Universität Hamburg-Harburg, Online Meeting, Hamburg-Harburg, Germany (2021)

Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Hydrogen at electrified solid/liquid interfaces – insights from ab initio molecular dynamics simulations. TYC mini-workshop on “Physics and Chemistry of Solid/Liquid Interfaces”, online, London, UK (2021)

Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Surendralal, S.; Todorova, M.; Neugebauer, J.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. Thermec'2021, Virtual Conference, Graz, Austria (2021)

Raabe, D.; Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Zhou, X.; Kamachali, R. D.; Stephenson, L.; Kontis, P.; Mianroodi, J. R. et al.; Gault, B.; Thompson, G. B.; Neugebauer, J.: Structure, chemistry and thermodynamics of Lattice Defects. Colloquium of the Department of Materials Science and Engineering, Ohio State Universitry, online, Columbus, OH, USA (2021)

Janßen, J.; Neugebauer, J.: pyiron – an integrated development environment for material science. CECAM Workshop, virtual, Lausanne, Switzerland (2021)

Janßen, J.; Hickel, T.; Neugebauer, J.: pyiron – an integrated development environment for ab initio thermodynamics. Potential Workshop, ICAMS, virtual, Bochum, Germany (2021)

Neugebauer, J.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Freysoldt, C.; Todorova, M.: Design and application of an ab initio electrochemical cell. virtual DPG-Frühjahrstagung (DPG Spring Meeting) of the Surface Science Division, Berlin, Germany (2021)

Neugebauer, J.; Ikeda, Y.; Körmann, F.: Materials design based on efficient sampling of high dimensional chemical and thermodynamic configuration spaces. Workflows for Atomistic Simulations, Ruhr-Universität Bochum, Online Meeting, Bochum, Germany (2021)

Neugebauer, J.; Janßen, J.: Pyiron – an integrated development environment for simulation workflows. CECAM Summer School in 2020: “Simulation Workflows in Materials Modelling (SWiMM 2020)”, CECAM HQ – École Polytechnique Fédérale de Lausanne, Virtual Meeting, Lausanne, Switzerland (2021)

Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Freysoldt, C.; Neugebauer, J.: Insights into processes at electrochemical solid/liquid interfaces from ab initio molecular dynamics simulations. TMS 2021 Meeting, delivered online, Orlando, FL, USA (2021)

Neugebauer, J.: Ab initio guided design of compositionally complex alloys. Materials for energy, Digital Workshop, Bochum, Germany (2021)

Huber, L.; Dsouza, R.; Poul, M.; Neugebauer, J.: Defect Free Energies. Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) Seminar, delivered online, Bochum, Germany (2021)

Neugebauer, J.; Yoo, S.-H.; Lymperakis, L.: Ab initio insights into fundamental intrinsic growth and materials limitations in group-III-nitrides. MRS 2021 Fall Meeting, Virtual Conference, Boston, MA, USA (2021)

Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Realistic description of processes at solid/liquid interfaces by ab initio molecular dynamics simulations with potential control. MRS 2021 Fall Meeting, Hybrid Conference, Boston, MA, USA (2021)

Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Neugebauer, J.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. IMWF Stuttgart, Colloquium Materials , virtual, Stuttgart, Germany (2020)

Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Zhou, X.; Mianroodi, J. R.; Stephenson, L.; Kontis, P.; Freysoldt, C.; Gault, B. et al.; Neugebauer, J.: Chemistry and Structure at Lattice Defects studied at the Atomic Scale. 4th Symposium Core Research Cluster Materials Science & 3rd Symposium on International Joint Graduate Program in Materials Science, Tohoku University, online, Tohoku, Japan (2020)

Janßen, J.; Hickel, T.; Neugebauer, J.: pyiron – an integrated development environment for ab initio thermodynamics. AMS Seminar, virtual, Bochum, Germany (2020)

Raabe, D.; Li, Z.; Ikeda, Y.; Dutta, B.; Körmann, F.; Neugebauer, J.: Thermodynamics and symmetry effects in high entropy alloys. Third International Conference on High Entropy Materials, Berlin, Germany (2020)

Janßen, J.; Hickel, T.; Neugebauer, J.: Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. NIST Workshop, virtual, Rockville, MD, USA (2020)