Publications of Jörg Neugebauer

Dsouza, R.; Huber, L.; Swinburne, T. D.; Neugebauer, J.: Sampling-free thermodynamics in bulk crystalline metals from the mean-field anharmonic bond model. The 11th International Conference on Multiscale Materials Modeling, Prague, Czech Republic (2024)

Todorova, M.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Atomic insights into fundamental processes at electrochemical solid/liquid interface by ab initio calculations. 38th Topical Meeting of the International Society of Electrochemistry: Nanomaterials in Electrochemistry, Manchester, UK (2024)

Todorova, M.; Yang, J.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Advancing Electrochemical Insights: Ab Initio Control and Realistic Description of Solid-Liquid Interfaces. 11th International Conference on Multiscale Materials Modeling, Prague, Czech Republic (2024)

Neugebauer, J.; Hickel, T.; Körmann, F.; Todorova, M.: Materials design and discovery in high-dimensional chemical and structural configuration spaces. Psi-k 2020 Conference, Lausanne, Switzerland (2024)

Neugebauer, J.; Yang, J.; Wang, Z.; Wippermann, S. M.; Todorova, M.: Challenges in developing machine learning potentials for fully explicit modeling of solid-liquid electrochemical interfaces. CECAM Workshop "Machine Learning Potentials: From Interfaces to Solution", Ruhr-University-Bochum, Bochum, Germany (2024)

Todorova, M.; Surendralal, S.; Yang, J.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Advancing Electrochemical Insights: Ab Initio Control and Realistic Description of Solid-Liquid Interfaces. 75th ISE Annual Meeting, Montreal, CA, USA (2024)

Todorova, M.; Yang, J.; Yoo, S.-H.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Insights into stability, reactivity and degradation of electrified solid/liquid interfaces from ab initio calculations. Lorenz Workshop on "Multiscale modeling of electrochemical processes", Leiden, The Netherlands (2024)

Todorova, M.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Ab Initio Calculations for electrified solid/liquid interfaces – Challenges, insights and Opportunities. GRC Aqueous Corrosion: Corrosion Challenges and Opportunities for the Energy Transition, New London, NH, USA (2024)

Freysoldt, C.; Katnagallu, S.; Neugebauer, J.; Mishra, A.; Ashton, M. W.: Perspectives for machine learning applied to data-rich experiments on complex materials. Workshop on local probes of chemical bonding and atom probe tomography at RWTH Aachen, Aachen, Germany (2024)

Neugebauer, J.; Deißenbeck, F.; Wippermann, S. M.; Todorova, M.: Getting the Electrochemical Interface into an Ab Initio Supercell. CECAM workshop "Electrochemical Interfaces in Energy Storage: Advances in Simulations, Methods and Models", Lausanne, Switzerland (2024)

Neugebauer, J.; Deißenbeck, F.; Wippermann, S. M.; Todorova, M.: Unveiling Fundamental Reaction Mechanisms at the Electrochemical Interface by Ab Initio Simulations. 245th ECS Meeting, San Francisco, CA, USA (2024)

Neugebauer, J.; Menon, S.: Maximizing High-Throughput Discovery and Machine Learning Efficiency Through Computational Workflows. Machine Learning Modalities for Materials science, Ljubljana, Slovenia (2024)

Todorova, M.; Yang, J.; Surendralal, S.; Yoo, S.-H.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Insights into Atomistic Processes at Electrified Solid/Liquid Interfaces from Ab Initio Calculations. 245th ECS Meeting, San Francisco, CA, USA (2024)

Neugebauer, J.; Tehranchi, A.; Mathews, P.; Yang, J.; Todorova, M.; Hickel, T.: Metastable Defect Phase Diagrams as a road map for defect design. FLAIR Colloquium talk, Technical University Darmstadt, Darmstadt, Germany (2024)

Todorova, M.; Yoo, S.-H.; Yang, J.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: First-principles modelling of electrified solid-liquid interfaces – from reaction mechanisms to synthesis. First-principles modeling and machine learning approaches in simulations of technologically relevant materials, Linköping, Sweden (2024)

Feng, S.; Gong, Y.; Neugebauer, J.; Raabe, D.; Liotti, E.; Grant, P. S.: Multi-technique investigation of Fe-rich intermetallic compounds for more impurity-tolerant Al alloys. Annual Meeting of DPG and DPG-Frühjahrstagung (DPG Spring Meeting) of the Condensed Matter Section (SKM) 2024, Berlin, Germany (2024)

Neugebauer, J.; Tehranchi, A.; Mathews, P.; Yang, J.; Todorova, M.; Hickel, T.: Metastable Defect Phase Diagrams as a road map for defect design. TMS Annual Meeting, Orlando, FL, USA (2024)

Todorova, M.; Surendralal, S.; Yang, J.; Deißenbeck, F.; Wippermann, S. M.; Neugebauer, J.: Ab initio insights into atomistic processes at electrified solid/liquid interface. DPG Spring Meeting, Berlin, Germany (2024)

Todorova, M.; Surendralal, S.; Yang, J.; Neugebauer, J.: Using ab initio calculations to unravel atomistic processes at electrified solid/ liquid interfaces. 63rd Sanibel Symposium, St. Augustine, FL, USA (2024)

Neugebauer, J.; Deißenbeck, F.; Wippermann, S. M.; Todorova, M.: Discovery of Fundamental Reaction Mechanisms at Electrochemical Interfaces by Quantum Simulations. 63rd Sanibel Symposium, St. Augustine, FL, USA (2024)