TY - CONF A1 - Strub, Erik A1 - Riesemeier, Heinrich A1 - Radtke, Martin T1 - SRXRF zur Zertifizierung von Referenzmaterialien T2 - SAAGAS 21 - Seminar Aktivierungsanalyse und Gammaspektroskopie CY - Mainz, Germany DA - 2007-03-21 PY - 2007 AN - OPUS4-14669 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - George, Janine T1 - Data-driven chemical understanding with geometrical and quantum-chemical bonding analysis N2 - Chemical bonding and coordination environments are crucial descriptors of material properties. They have previously been applied to creating chemical design guidelines and chemical heuristics. They are currently being used as features in machine learning more and more frequently. I will discuss implementations and algorithms (ChemEnv and LobsterEnv) for identifying these coordination environments based on geometrical characteristics and chemical bond quantum chemical analysis. I'll demonstrate how these techniques helped in testing chemical heuristics like the Pauling rule and thereby improved our understanding of chemistry. I'll also show how these tools can be used to create new design guidelines and a new understanding of chemistry. To use quantum-chemical bonding analysis on a large-scale and for machine-learning approaches, fully automatic workflows and analysis tools have been developed. After presenting the capabilities of these tools, I will also point out how these developments relate to the general trend towards automation in the field of density functional based materials science. T2 - ICAMS Interdisciplinary Centre for Advanced Materials Simulation Seminar Series CY - Online meeting DA - 24.11.2022 KW - Automation KW - High-throughput KW - Machine learning KW - Materials informatics KW - Bonding Analysis PY - 2022 AN - OPUS4-56417 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - George, Janine T1 - New chemical understanding with the help of automation and highthroughput computations N2 - High-throughput computations are nowadays an established way to suggest new candidate materials for applications to experimentalists. Due to new packages for automation and access to databases of computed materials properties, these studies became more and more complex over the last years. Besides suggesting new candidate materials for applications, they also offer a way to understanding the materials properties based on chemical bonds. For example, we have recently used orbital-based bonding analysis to understand the results of high-throughput studies for spintronic materials, ferroelectric materials and photovoltaic materials in detail. To do so, we have developed Python tools for high-throughput bonding analysis with the programs VASP and Lobster (see www.cohp.de). They are based on the Python packages pymatgen, atomate, and custodian. This implementation will be discussed within the talk. We also expect that these tools offer possibilities to arrive at new descriptors based on chemical bonds for materials properties. T2 - High-throughput workflows for materials science with the Atomic Simulation Environment (ASE) and Fireworks CY - Lyngby, Denmark DA - 15. November 2021 KW - Automation KW - High-throughput computations KW - DFT PY - 2021 AN - OPUS4-53840 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Rakotondrajoa, Andrianiaina A1 - Buzanich, Günter A1 - Radtke, Martin A1 - Reinholz, Uwe A1 - Riesemeier, Heinrich A1 - Raboanary, R. A1 - Vincze, L. T1 - Determination of the Efficiency of a Silicon Drift Detector (SDD9 by Monte Carlo Simulation T2 - Denver X Ray Conferences 2012 CY - Denver, CO, USA DA - 2012-08-06 PY - 2012 AN - OPUS4-27185 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Reinholz, Uwe A1 - Munnik, F. A1 - Michalak, P. P. A1 - Radtke, Martin A1 - Buzanich, Günter A1 - Merchel, S. A1 - Renno, A. D. A1 - Riesemeier, Heinrich T1 - Spatially-resolved analysis of natural minerals as carriers of high-tech metals and Rare Earth Elements: comparison of EPMA, PIXE and Sy-µXRF T2 - 13th INTERNATIONAL CONFERENCE ON NUCLEAR MICROPROBE TECHNOLOGY & APPLICATIONS 2012 CY - Lisbon, Portugal DA - 2012-07-22 PY - 2012 AN - OPUS4-26962 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Rakotondrajoa, Andrianiaina A1 - Buzanich, Günter A1 - Radtke, Martin A1 - Reinholz, Uwe A1 - Riesemeier, Heinrich A1 - Raboanary, R. A1 - Vincze, L. T1 - Improvement of PLS regression based XRF spectroscopy quantification using multiple step procedure and Monte Carlo simulation T2 - 12th International Symposium on Radiation Physics CY - Rio de Janeiro, Brazil DA - 2012-10-07 PY - 2012 AN - OPUS4-27186 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Radtke, Martin T1 - First experiences with the combination of polycapillary optics and an energy dispersive pn- CCD detector at BAMline at Bessy T2 - X-ray micro-fluorescence spectroscopy at the PETRA III extension: second user workshop CY - Hamburg, Germany DA - 2011-09-27 PY - 2011 AN - OPUS4-26924 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Reinholz, Uwe A1 - Riesemeier, Heinrich A1 - Buzanich, Günter A1 - Radtke, Martin A1 - Bjeoumikhov, S. A1 - Ihle, S. A1 - Soltau, H. A1 - Langhoff, N. A1 - Wedell, R. T1 - The Colour X-ray Camera: Basics, Applications and Perspectives T2 - 11th International Conference on Synchrotron Radiation Instrumentation CY - Lyon, France DA - 2012-07-09 PY - 2012 AN - OPUS4-27184 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Radtke, Martin T1 - Röntgenfluoreszenzanalyse mit Synchrotronstrahlung an der Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin T2 - Seminar: "Strahlenphysikalische Anwendungen in Technik und Medizin" CY - Vienna, Austria DA - 2011-11-23 PY - 2011 AN - OPUS4-26926 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Radtke, Martin T1 - The colour Xray camera: basics, applications and perspectives T2 - Analytik 2012 CY - Beijing, China DA - 2012-03-23 PY - 2012 AN - OPUS4-26922 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -