Ismer, L.; Ireta, J.; Neugebauer, J.; Scheffler, M.: A DFT-GGA based thermodynamic analysis of the secondary structure of proteins. DPG-Jahrestagung, Berlin, Germany (2005)
Wahn, M.; Neugebauer, J.: Generalized Wannier functions: An accurate and efficient way to construct ab-initio tight-binding orbitals. DPG-Tagung, Berlin, Germany (2005)
Lymperakis, L.; Neugebauer, J.: Formation of steps and vicinal surfaces on GaN (0001) surfaces: Implications on surface morphologies and surface roughening. DPG spring meeting, Berlin, Germany (2005)
Neugebauer, J.: Ab initio Multiskalensimulationen zu Defekten und zum Wachstum von breitlückigen Halbleitern. SiC-Kolloquium, Universität Erlangen-Nürnberg (2005)
Schwarz, T.; Yang, J.; Aota, L. S.; Woods, E.; Zhou, X.; Neugebauer, J.; Todorova, M.; McCaroll, I.; Gault, B.: Analysis of the reactive solid-liquid interface during the corrosion of magnesium at the near atomic level using cryo-atom probe tomography. Aqueous Corrosion Gordon Research Conference (GRC) 2024, Corrosion Challenges and Opportunities for the Energy Transition, New London, CT, USA (2024)
Schwarz, T.; Yang, J.; Aota, L. S.; Woods, E.; Zhou, X.; Neugebauer, J.; Todorova, M.; McCaroll, I.; Gault, B.: Analysis of the reactive solid-liquid interface during the corrosion of magnesium at the near atomic level using cryo-atom probe tomography. Aqueous Corrosion Gordon Research Seminar (GRS) 2024, Corrosion Monitoring, Modelling and Mitigation Towards a Sustainable Future, New London, CT, USA (2024)
Zhu, L.-F.; Neugebauer, J.; Grabowski, B.: A computationally highly efficient ab initio approach for melting property calculations and practical applications. CALPHAD 2024, Mannheim, Germany (2024)
Surendralal, S.; Todorova, M.; Finnis, M. W.; Neugebauer, J.: Effect of external electric fields on the Mg(0001)/H2O interface studied by empirical potentials using automated tools. The electrode potential in electrochemistry workshop - A challenge for electronic structure theory calculations, Castle Reisensburg (Ulm), Germany (2017)
Surendralal, S.; Todorova, M.; Neugebauer, J.: Effect of external electric fields on the Mg(0001)/H2O. High electric Fields in Electrochemistry and in Atom Probe Tomography - Workshop, Ringberg Castle, Tegernsee, Germany (2017)
Surendralal, S.; Todorova, M.; Neugebauer, J.: The Mg(0001)/H2O interface studied by empirical potentials and density functional. DPG-Frühjahrstagung 2017, Dresden, Germany (2017)
Dutta, B.; Hickel, T.; Neugebauer, J.: Investigation of point defects in Heusler alloys: An ab initio study. Bunsen Colloquium at Institute of Physical Chemistry, RWTH Aachen University, Aachen, Germany (2016)
Dutta, B.; Hickel, T.; Olsen, R. J.; Larson, B. C.; Stocks, M.; Samolyuk, G. D.; Neugebauer, J.: Towards a microscopic understanding of lattice vibrations in disordered systems: implications for high entropy alloys. International Workshop on Ab initio Description of Iron and Steel: Mechanical Properties (ADIS 2016), Ringberg Castle, Tegernsee, Germany (2016)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
This project will aim at developing MEMS based nanoforce sensors with capacitive sensing capabilities. The nanoforce sensors will be further incorporated with in situ SEM and TEM small scale testing systems, for allowing simultaneous visualization of the deformation process during mechanical tests
The utilization of Kelvin Probe (KP) techniques for spatially resolved high sensitivity measurement of hydrogen has been a major break-through for our work on hydrogen in materials. A relatively straight forward approach was hydrogen mapping for supporting research on hydrogen embrittlement that was successfully applied on different materials, and…
It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…
Photovoltaic materials have seen rapid development in the past decades, propelling the global transition towards a sustainable and CO2-free economy. Storing the day-time energy for night-time usage has become a major challenge to integrate sizeable solar farms into the electrical grid. Developing technologies to convert solar energy directly into…
Crystal Plasticity (CP) modeling [1] is a powerful and well established computational materials science tool to investigate mechanical structure–property relations in crystalline materials. It has been successfully applied to study diverse micromechanical phenomena ranging from strain hardening in single crystals to texture evolution in…