Rusishvili, M.; Wippermann, S. M.; Talapin, D. V.; Galli, G.: Stoichiometry of the core determines the electronic structure of core−shell III−V/II−VI nanoparticles. Chemistry of Materials 32 (22), pp. 9798 - 9804 (2020)
Pengel, S.; Niu, F.; Nayak, S.; Tecklenburg, S.; Chen, Y.-H.; Ebbinghaus, P.; Schulz, R.; Yang, L.; Biedermann, P. U.; Gygi, F.et al.; Schmid, R.; Galli, G.; Wippermann, S. M.; Erbe, A.: Oxygen reduction and water at the semiconductor/solution interface probed by stationary and time-resolved ATR-IR spectroscopy coupled to electrochemical experiments and DFT calculations. In: Program of the 8th International Conference on Advanced Vibrational Spectroscopy (ICAVS) – Oral Abstracts, pp. 130 - 131 (Eds. Lendl, B.; Koch, C.; Kraft, M.; Ofner, J.; Ramer, G.). 8th International Conference on Advanced Vibrational Spectroscopy (ICAVS), Vienna, Austria, July 12, 2015 - July 17, 2015. (2015)
Vörös, M.; Wippermann, S. M.; Gali, A.; Gygi, F.; Zimanyi, G. T.; Galli, G.: Exotic phase Si nanoparticles and Si–ZnS nanocomposites: New paradigms to improve the efficiency of MEG solar cells. In: 2014 IEEE 40th Photovoltaic Specialist Conference, PVSC 2014, 6925670, pp. 3432 - 3434. 40th IEEE Photovoltaic Specialist Conference, PVSC 2014, Denver, CO, USA, June 08, 2014 - June 13, 2014. (2014)
Wippermann, S. M.; Vörös, M.; Gali, A.; Galli, G.; Zimanyi, G. T.: Comparative study of Si and Ge nanoparticles with exotic core phases for solar energy conversion. In: 2013 IEEE 39th Photovoltaic Specialists Conference (PVSC), 6744307, pp. 0989 - 0992 (Ed. Institute of Electrical and Electronics Engineers Inc.). 2013 IEEE 39th Photovoltaic Specialists Conference (PVSC), Tampa, FL, USA. IEEE (2013)
Scalise, E.; Wippermann, S. M.; Galli, G.: Nanointerfaces in InAs-Sn2S6 nanocrystal-ligand networks: atomistic and electronic structure from first principles. APS March Meeting 2015, San Antonio, TX, USA (2015)
Scalise, E.; Wippermann, S. M.; Galli, G.: Nanointerfaces in InAs-Sn2S6 nanocrystal-ligand networks: atomistic and electronic structure from first principles. 79th Annual Meeting of the DPG and DPG Spring Meeting, Berlin, Germany (2015)
Yang, L.; Tecklenburg, S.; Fang, N.; Erbe, A.; Wippermann, S. M.; Gygi, F.; Galli, G.: A joint first principles and ATR-IR study of the vibrational properties of interfacial water at Si(100):H-H2O solid-liquid interfaces. APS March Meeting 2015 , San Antonio, TX, USA (2015)
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
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…
The field of micromechanics has seen a large progress in the past two decades, enabled by the development of instrumented nanoindentation. Consequently, diverse methodologies have been tested to extract fundamental properties of materials related to their plastic and elastic behaviour and fracture toughness. Established experimental protocols are…
Statistical significance in materials science is a challenge that has been trying to overcome by miniaturization. However, this process is still limited to 4-5 tests per parameter variance, i.e. Size, orientation, grain size, composition, etc. as the process of fabricating pillars and testing has to be done one by one. With this project, we aim to…