Torres, E.; Blumenau, A. T.; Biedermann, P. U.: Steric and Chain Length Effects in the (√(3) x √(3))R30°Structures of Alkanethiol Self-Assembled Monolayers on Au(111). ChemPhysChem 12, pp. 999 - 1009 (2011)
Zuo, J.; Torres, E.: Comparison of Adsorption of Mercaptopropyltrimethoxysilane on Amphiphilic TiO2 and Hydroxylated SiO2. Langmuir 26 (19), pp. 15161 - 15168 (2010)
Torres, E.; Blumenau, A. T.; Biedermann, P. U.: Mechanism for phase transitions and vacancy island formation in alkylthiol/Au(111)self-assembled monolayers based on adatom and vacancy-induced reconstructions. Physical Review B 79 (7), pp. 075440-1 - 075440-6 (2009)
Torres, E.; Biedermann, P. U.; Blumenau, A. T.: High density structures of ethyl-thiol SAM´s on Au(111): A DFT study. SurMat Seminar, Schloß Gnadenthal, Kleve, Germany (2008)
Torres, E.; Biedermann, P. U.; Blumenau, A. T.: The Role of Gold Adatoms in Self-Assembled Monolayers of Thiol on Au(111). 6th Congress of the International Society for Theoretical Chemical Physics, ISTCP-VI, University of British Columbia, Vancouver, Canada (2008)
Blumenau, A. T.; Biedermann, P. U.; Torres, E.: Modelling adhesion and delamination at oxide/polymer interfaces. Multiscale Material Modeling of Condensed Matter, MMM2007, St. Feliu de Guixols, Spain (2007)
Thissen, P.; Özcan, Ö.; Torres, E.; Diesing, D.; Grundmeier, G.: Combining Monte Carlo Kinetics and Density Functional Theory to simulate Temperature Programmed Desorption. American Vacuum Society 54th International Symposium, Seattle, WA, USA (2007)
Biedermann, P. U.; Torres, E.; Blumenau, A. T.: Oxygen Reduction at Thiol/Au(111)SAMs, Atomistic Modelling and Experiment. 212th ECS Meeting, Washington, D.C., USA (2007)
Biederrmann, U. P.; Torres, E.; Blumenau, A. T.: Degradation of Alkanethiol/Au(111) Self-Assembled Monolayers During Oxygen Reduction. 1. Harzer Ab initio Workshop, Clausthal-Zellerfeld, Germany (2006)
Torres, E.; Biederrmann, U. P.; Blumenau, A. T.: A DFT study of Alkanethiol adsorption sites on Au(111) surfaces. A DFT study of Alkanethiol adsorption sites on Au(111) surfaces, Clausthal, Germany (2006)
Torres, E.; Biedermann, P. U.; Blumenau, A. T.: A DFT study of Alkanethiol adsorption sites on Au(111) surfaces. 2nd IMPRS-SurMat Workshop in Surface and Interface Engineering in Advanced Materials, Ruhr-Universität Bochum, Bochum, Germany (2008)
Biedermann, P. U.; Torres, E.; Laaboudi, L.; Isik-Uppenkamp, S.; Rohwerder, M.; Blumenau, A. T.: Cathodic Delamination by a Combined Computational and Experimental Approach: The Aklylthiol/Gold Model System. Multiscale Material Modeling of Condensed Matter, MMM2007, St. Feliu de Guixols, Spain (2007)
Torres, E.: DFT Study of Alkanethiol Self-assembled Monolayers on Gold(111) Surfaces. Dissertation, Ruhr-Universität-Bochum, Fakultät für Physik und Astronomie, Bochum, Germany (2009)
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
While Density Functional Theory (DFT) is in principle exact, the exchange functional remains unknown, which limits the accuracy of DFT simulation. Still, in addition to the accuracy of the exchange functional, the quality of material properties calculated with DFT is also restricted by the choice of finite bases sets.
The Atom Probe Tomography group in the Microstructure Physics and Alloy Design department is developing integrated protocols for ultra-high vacuum cryogenic specimen transfer between platforms without exposure to atmospheric contamination.
Many important phenomena occurring in polycrystalline materials under large plastic strain, like microstructure, deformation localization and in-grain texture evolution can be predicted by high-resolution modeling of crystals. Unfortunately, the simulation mesh gets distorted during the deformation because of the heterogeneity of the plastic…
Here, we aim to develop machine-learning enhanced atom probe tomography approaches to reveal chemical short/long-range order (S/LRO) in a series of metallic materials.
Hydrogen embrittlement is one of the most substantial issues as we strive for a greener future by transitioning to a hydrogen-based economy. The mechanisms behind material degradation caused by hydrogen embrittlement are poorly understood owing to the elusive nature of hydrogen. Therefore, in the project "In situ Hydrogen Platform for…
Complex simulation protocols combine distinctly different computer codes and have to run on heterogeneous computer architectures. To enable these complex simulation protocols, the CM department has developed pyiron.