TY - GEN
A1 - Pauw, Brian Richard
A1 - Szymoniak, Paulina
T1 - Dataset and Jupyter worksheet interpreting the (results from) small- and wide-angle scattering data from a series of boehmite/epoxy nanocomposites. Accompanies the publication "Competition of nanoparticle-induced mobilization and immobilization effects on segmental dynamics of an epoxy-based nanocomposite"
N2 - Dataset and Jupyter worksheet interpreting the (results from) small- and wide-angle scattering data from a series of boehmite/epoxy nanocomposites. Accompanies the publication "Competition of nanoparticle-induced mobilization and immobilization effects on segmental dynamics of an epoxy-based nanocomposite", by Paulina Szymoniak, Brian R. Pauw, Xintong Qu, and Andreas Schönhals.
Datasets are in three-column ascii (processed and azimuthally averaged data) from a Xenocs NanoInXider SW instrument. Monte-Carlo analyses were performed using McSAS 1.3.1, other analyses are in the Python 3.7 worksheet. Graphics and result tables are output by the worksheet.
KW - Small angle scattering
KW - X-ray scattering
KW - Nanocomposite
KW - Polymer nanocomposite
KW - Boehmite
KW - Analysis
KW - SAXS/WAXS
PY - 2020
DO - https://doi.org/10.5281/zenodo.4321087
PB - Zenodo
CY - Geneva
AN - OPUS4-51829
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Dittmann, Daniel
T1 - Experimental raw data for "Specific adsorption sites and conditions derived by thermal decomposition of activated carbons and adsorbed carbamazepine"
N2 - This is the repository of all experimental raw data used in the Scientific Reports publication "Specific adsorption sites and conditions derived by thermal decomposition of activated carbons and adsorbed carbamazepine" by Daniel Dittmann, Paul Eisentraut, Caroline Goedecke, Yosri Wiesner, Martin Jekel, Aki Sebastian Ruhl, and Ulrike Braun.
It includes
- overview_measurements.xlsx and overview_measurements.ods containing a list of all TGA experiments (TGA, TGA-FTIR, TED-GC-MS, and ramp-kinetics)
- TED-GC-MS.zip containing gas chromatography-mass spectrometry experimtent files for the Chemstation and OpenChrom
- TGA.zip containing thermogravimetric analyses raw data on evolved gas analyses experiments (TGA-FTIR and TED-GC-MS)
- TGA_kinetics.zip containing thermogravimetric analyses raw data on decomposition kinetic experiments (ramp-kinetics)
- TGA-FTIR.zip containing Fourier-transform infrared spectroscopy series files for OMNIC
- XRF.zip containing x-ray flourescence data on elemental composition
KW - Adsorption
KW - Aktivkohle
KW - TED-GC/MS
KW - Thermoanalytik
PY - 2020
DO - https://doi.org/10.5281/zenodo.3716316
PB - Zenodo
CY - Geneva
AN - OPUS4-51902
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
T1 - Set of technical drawings, associated with manuscript entitled: "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes"
N2 - This is a set of drawings accompanying the submitted paper entitled "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes". The parts described herein will combine with commercial off-the-shelf components to build a high precision pair of rotation stages for accurate measurement of scattering angles with a sub-microradian precision.
KW - X-ray scattering
KW - USAXS
KW - ultra-small-angle X-ray scattering
KW - technical drawings
KW - module
KW - extension
PY - 2021
DO - https://doi.org/10.5281/zenodo.4604703
PB - Zenodo
CY - Geneva
AN - OPUS4-52547
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
T1 - JaGeo/Advanced_Jobflow_Tutorial: v.0.1.0
N2 - This tutorial is aimed at developers who would like to develop workflows with Jobflow. This could include contributions to atomate2 and quacc. Jobflow workflows can also be executed with Fireworks on Supercomputers.
This tutorial includes information on how to write a job for jobflows, how to connect jobs to a workflow including dynamic features and how to store job results in databases. The structure of the workflow is inspired by workflows that have been developed for atomate2 and quacc.
This tutorial is also connected to google collab so that you can execute the code via their services.
Please access the tutorial here: https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html
KW - Automation
KW - Computational Materials Science
PY - 2023
UR - https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html
DO - https://doi.org/10.5281/zenodo.8004401
PB - Zenodo
CY - Geneva
AN - OPUS4-57588
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 8)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852823
PB - Zenodo
CY - Geneva
AN - OPUS4-57448
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
T1 - The SPONGE v.1.0.0: Modeling scattering of shapes by STL input, with absolute intensities and size distribution.
N2 - Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files.
Features:
- Uses multithreading to compute a number of independent solutions, then uses the variance of the results to estimate an uncertainty on the output.
- Can be launched from the command line using an excel sheet to define settings, or from a jupyter notebook.
- Outputs scattering patterns in absolute units if the contrast is set.
- A Gaussian size distribution is available, where the relative scaling of objects for each repetion can be varied. Recommended to be used with limited width (max. 10%) to avoid artefacts.
- Writes results with settings to an archival HDF5 file.
Application examples:
This software has been used in several studies to date. For example, it has been used here to simulate a model scattering pattern for a cuboid shape, which was then fed forward into the McSAS3 analysis program for analyzing scattering patterns of polydisperse cuboids. A second use is here, where it was used for the modeling of flattened helices. In this paper, scattering pattern features could be matched with particular morphological changes in the structure. Lastly, this paper has an example where it was used to validate the analytical analysis model, and explore the realistic limits of application of the analytical model.
KW - Software
KW - Scattering pattern analysis
KW - Scattering pattern simulation
KW - X-ray
KW - Neutron
KW - Command-line interface
KW - Scattering pattern
KW - STL file input
KW - Python
KW - Arbitrary shapes
PY - 2023
DO - https://doi.org/10.6084/m9.figshare.21857130.v1
PB - Digital Science
CY - Cambridge, MA, USA
AN - OPUS4-56815
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
T1 - Trinamic TMCL IOC for exposing Trinamics motor controllers to EPICS CA
N2 - Trinamic TMCL IOC is a Python package designed for controlling stepper motors connected to a Trinamic board using the TMCL language (all boards supported by PyTrinamic should now work, has been tested on the TMCM 6110 and the TMCM 6214). Since it is implementing the TMCL protocol, it should be easy to adapt to other Trinamic motor controller boards. This package assumes the motor controller is connected over a machine network via a network-to-serial converter, but the underlying PyTrinamic package allows for other connections too.
This allows the control of attached motors via the EPICS Channel-Access virtual communications bus. If EPICS is not desired, plain Pythonic control via motion_control should also be possible. An example for this will be provided in the example.ipynb Jupyter notebook.
This package leverages Caproto for EPICS IOCs and a modified PyTrinamic library for the motor board control, and interfaces between the two via an internal set of dataclasses. Configuration for the motors and boards are loaded from YAML files (see tests/testdata/example_config.yaml).
The modifications to PyTrinamic involved extending their library with a socket interface. This was a minor modification that should eventually find its way into the official package (a pull request has been submitted).
KW - Instrumentation
KW - Motor controller
KW - EPICS
KW - Channel access
KW - Instrument control
KW - Laboratory automation
PY - 2024
DO - https://doi.org/10.5281/zenodo.10792593
PB - Zenodo
CY - Geneva
AN - OPUS4-59624
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
T1 - dataMerge V0.1 - A statistics-aware binning and merging backend
N2 - A tool for merging and/or rebinning single or multiple datasets to achieve a lower point density with best possible statistics. highly scriptable, CLI, no GUI
Version 0.1: works but could do with a cleanup. Weighting by uncertainty currently always on, but should be optional for use as an azimuthal or radial averager
KW - X-ray science
KW - Image averaging
KW - Dataset merging
KW - Photon counting detectors
KW - SAXS
KW - SANS
KW - X-ray scattering
KW - X-ray diffraction
PY - 2022
DO - https://doi.org/10.6084/m9.figshare.21591360
PB - Digital Science
CY - Cambridge, MA, USA
AN - OPUS4-56340
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Hertwig, Andreas
A1 - Ermilova, Elena
T1 - Optical constants of a single AlN layer on Si
N2 - Spectroscopic ellipsometry was used to determine the thickness and dielectric function of a Aluminium Nitride (AlN) layer on a Si wafer. The layer was determined to be 170 nm thick. The layer was provided by AIXTRON and manufactured by means of MOVPE.
The data was created using a M2000DI spectroscopic ellipsometer from Woollam Co. Inc. Analysis was done using the CompleteEASE software. The model used is a multi-peak oscillator model for the AlN layer.
The data resembles common database values for the material AlN.
KW - Aluminium nitride
KW - Thin solid layers
KW - Spectroscopic ellipsometry
KW - Compund semiconductors
KW - MOVPE
PY - 2024
UR - https://zenodo.org/records/12743500
DO - https://doi.org/10.5281/zenodo.12743499
PB - Zenodo
CY - Geneva
AN - OPUS4-60661
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Kohlbrecher, J.
A1 - Breßler, Ingo
T1 - SASfit 0.94.12
N2 - Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields.
KW - Small-angle scattering
KW - SAXS
KW - SANS
KW - Scattering pattern analysis
PY - 2023
UR - https://doi.org/10.5281/zenodo.7530357
DO - https://doi.org/10.5281/zenodo.7530356
PB - Zenodo
CY - Geneva
AN - OPUS4-57913
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Grandel, Jonas
A1 - George, Janine
T1 - Mace-mp-03b Phonon Benchmark
N2 - This repository contains phonon calculations and evaluations for the MACE MP-0b3 model. First release of the scripts used for the phonon benchmark in the paper benchmarking the MACE-MP-03b model. See https://arxiv.org/abs/2401.00096 for a previous version of the paper. Full Changelog: https://github.com/JaGeo/mace-mp-03b-phonon-benchmark/commits/v0.0.1
KW - Machine Learned Interatomic Potentials
KW - Phonons
KW - Thermal Conductivity
KW - Materials Searches
KW - Foundation Model
PY - 2025
DO - https://doi.org/10.5281/zenodo.15462975
PB - Zenodo
CY - Geneva
AN - OPUS4-63174
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Schiek, Manuela
A1 - Minenkov, Alexey
A1 - Hollweger, Sophia
A1 - Duchoslav, Jiri
A1 - Erdene-Ochir, Otgonbayar
A1 - Weise, Matthias
A1 - Ermilova, Elena
A1 - Hertwig, Andreas
T1 - Optical constants of In2O3-SnO2 (Indium tin oxide, ITO)
N2 - Optical constants of In2O3-SnO2 (Indium tin oxide, ITO)
Minenkov et al. 2024: on glass; n,k 0.191–1.69 µm
Optical constants of In2O3-SnO2 (Indium tin oxide, ITO)
Minenkov et al. 2024: on Si wafer, top; n,k 0.191–1.69 µm
Optical constants of In2O3-SnO2 (Indium tin oxide, ITO)
Minenkov et al. 2024: on Si wafer, bottom; n,k 0.191–1.69 µm
KW - Indium Tin Oxide
KW - Optical constants
KW - Magnetron Sputtering
KW - Electrochemical Degradation
KW - Spectroscopic Ellipsometry
PY - 2024
UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-glass
UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-wafer-top
UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-wafer-bottom
PB - Refractiveindex.info
AN - OPUS4-59766
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Stawski, Tomasz
A1 - Smales, Glen Jacob
A1 - Scoppola, E.
A1 - Jha, D.
A1 - Morales, L. F. G.
A1 - Moya, A.
A1 - Wirth, R.
A1 - Pauw, Brian Richard
A1 - Emmerling, Franziska
A1 - Van Driessche, A. E. S.
T1 - Supplementary data set for "Seeds of imperfection rule the mesocrystalline disorder in natural anhydrite single crystals"
N2 - In recent years, we have come to appreciate the astounding intricacy of the formation process of minerals from ions in aqueous solutions. In this context, a number of studies have revealed that nucleation in the calcium sulfate system is non-classical, involving the aggregation and reorganization of nanosized prenucleation particles. In a recent work we have shown that this particle-mediated nucleation pathway is actually imprinted in the resultant single micron-sized CaSO4 crystals. This property of CaSO4 minerals provides us with an unique opportunity to search for evidence of non-classical nucleation pathways in geological environments. In particular, we focused on the quintessential single crystals of anhydrite extracted from the Naica mine in Mexico. We elucidated the growth history from this mineral sample by mapping growth defects at different length scales. Based on these data we argue that the nano-scale misalignment of the structural sub-units observed in the initial calcium sulfate crystal seed propagate through different length-scales both in morphological, as well as strictly crystallographic aspects, eventually causing the formation of large mesostructured single crystals of anhydrite. Hence, the nanoparticle mediated nucleation mechanism introduces a 'seed of imperfection', which leads to a macroscopic single crystal, in which its fragments do not fit together at different length-scales in a self-similar manner. Consequently, anisotropic voids of various sizes are formed with very well-defined walls/edges. But, at the same time the material retains its essential single crystal nature. These findings shed new light on the longstanding concept of crystal structure.
KW - Calcium sulfate
KW - Mesocrystal
KW - Anhydrite
PY - 2021
DO - https://doi.org/10.5281/zenodo.4943234
PB - Zenodo
CY - Geneva
AN - OPUS4-53765
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
T1 - Complete set of raw and processed datasets, as well as associated Jupyter notebooks for analysis, associated with manuscript entitled: "The MOUSE project: a practical approach for obtaining traceable, wide-range X-ray scattering information"
N2 - This dataset is a complete set of raw, processed and analyzed data, complete with Jupiter notebooks, associated with the manuscript mentioned in the title.
In the manuscript, we provide a "systems architecture"-like overview and detailed discussions of the methodological and instrumental components that, together, comprise the "MOUSE" project (Methodology Optimization for Ultrafine Structure Exploration). Through this project, we aim to provide a comprehensive methodology for obtaining the highest quality X-ray scattering information (at small and wide angles) from measurements on materials science samples.
KW - X-ray scattering
KW - Measurement methodology
KW - Traceability derivation
KW - Multi-scale measurements
KW - Systems architecture
KW - Nanomaterials
PY - 2020
DO - https://doi.org/10.5281/zenodo.4312953
PB - Zenodo
CY - Geneva
AN - OPUS4-51825
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
A1 - Petretto, G.
A1 - Naik, Aakash
A1 - Esters, M.
A1 - Jackson, A. J.
A1 - Nelson, R.
A1 - Dronskowski, R.
A1 - Rignanese, G.-M.
A1 - Hautier, G.
T1 - Automated bonding analysis with crystal orbital Hamilton populations (program code LobsterPy)
N2 - This is the code for the program LobsterPy that can be used to automatically analyze and plot outputs of the program Lobster.
KW - Automation
KW - High-throughput computations
KW - Bonding analysis
PY - 2022
UR - https://doi.org/10.5281/zenodo.6320074
UR - https://doi.org/10.5281/zenodo.6415169
UR - https://doi.org/10.5281/zenodo.6415336
UR - https://doi.org/10.5281/zenodo.6581118
UR - https://doi.org/10.5281/zenodo.15034145
DO - https://doi.org/10.5281/zenodo.6320073
PB - Zenodo
CY - Geneva
AN - OPUS4-55174
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
A1 - Naik, Aakash
A1 - Jackson, A. J.
A1 - Baird, S.
T1 - Scripts to reproduce "Automated bonding analysis with crystal orbital Hamilton populations"
N2 - This repo allows to recreate our publication: https://doi.org/10.1002/cplu.202200123 In contrast to 0.2.2, we fixed an issue with absolute path.
KW - Automation
KW - High-throughput computations
KW - Bonding analysis
PY - 2022
UR - https://github.com/JaGeo/LobsterAutomation
UR - https://doi.org/10.5281/zenodo.6421928
UR - https://doi.org/10.5281/zenodo.6595062
UR - https://doi.org/10.5281/zenodo.6599556
UR - https://doi.org/10.5281/zenodo.6674670
UR - https://doi.org/10.5281/zenodo.6704163
DO - https://doi.org/10.5281/zenodo.6421927
PB - Zenodo
CY - Geneva
AN - OPUS4-55177
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
A1 - Naik, Aakash
T1 - DFT raw data for "Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase"
N2 - DFT raw data for the publication https://doi.org/10.1039/D2TC01773C
It includes all predicted structures, the structure optimizations and the phonon computations in VASP format. Phonon computations were performed with the finite displacement method.
KW - DFT
KW - Phonons
KW - Structure prediction
PY - 2022
DO - https://doi.org/10.5281/zenodo.5942729
PB - Zenodo
CY - Geneva
AN - OPUS4-55417
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
T1 - DFT-based Phonon-computations for "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity"
N2 - These are the harmonic phonon and Grüneisen parameter computations for the publication "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" (https://doi.org/10.1002/aenm.202200717). VASP and Phonopy outputs are included in this data set.
KW - Thermal conductivity
KW - Phonons
PY - 2021
DO - https://doi.org/10.5281/zenodo.5116360
PB - Zenodo
CY - Geneva
AN - OPUS4-55168
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
T1 - Raw data for "Automated bonding analysis with crystal orbital Hamilton populations"
N2 - Raw data corresponding to the following paper: 10.1002/cplu.202200123.
KW - Automation
KW - High-throughput computations
KW - Bonding analysis
PY - 2022
UR - https://doi.org/10.5281/zenodo.6373369
DO - https://doi.org/10.5281/zenodo.6373368
PB - Zenodo
CY - Geneva
AN - OPUS4-55175
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Laskina, Sofya
A1 - Naik, Aakash
A1 - Smales, Glen Jacob
A1 - George, Janine
A1 - Breßler, Ingo
A1 - Benner, Philipp
T1 - Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction"
N2 - Summary:
This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here:
Paper abstract:
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour.
The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder.
While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.
KW - X-ray
KW - Simulation
KW - Scattering
KW - MOUSE
KW - Nanomaterials
KW - XRD
KW - SAXS
KW - PDF
KW - Total scattering
KW - 3D Fourier transform
KW - High resolution
KW - FFT
PY - 2023
DO - https://doi.org/10.5281/zenodo.7764044
PB - Zenodo
CY - Geneva
AN - OPUS4-57207
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2)
N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database.
Here we provide the larger computational data JSON files for the rest of the 820 compounds. This file consists of all important LOBSTER computation output files data stored as a dictionary.
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7821727
PB - Zenodo
CY - Geneva
AN - OPUS4-57440
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1)
N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of json files. Smaller lightweight JSONS consists of summarized bonding information for each of the compounds. The files are named as per ID numbers in the materials project database.
Here we provide also the larger computational data json files for 700 compounds. This files consists of all important LOBSTER computation output files data stored as dictionary.
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7794811
PB - Zenodo
CY - Geneva
AN - OPUS4-57439
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 1)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
Refer to README.md file instructions to reproduce the data.
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852082
PB - Zenodo
CY - Geneva
AN - OPUS4-57441
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 3)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852791
PB - Zenodo
CY - Geneva
AN - OPUS4-57443
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 4)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852798
PB - Zenodo
CY - Geneva
AN - OPUS4-57444
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 2)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852107
PB - Zenodo
CY - Geneva
AN - OPUS4-57442
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
T1 - Handling of orbital-resolved "ICOHPLIST.lobster" files from the software Lobster in pymatgen
N2 - Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. This open-source software package powers the Materials Project.
In this particular contribution, the handling of obital-resolved "ICOHPLIST.lobster" files from Lobster was implemented in the software package (github handle: @JaGeo).
KW - Bonding analysis
KW - Density functional theory
PY - 2023
UR - https://github.com/materialsproject/pymatgen/pull/2993
PB - Zenodo
CY - Geneva
AN - OPUS4-57569
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 5)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852806
PB - Zenodo
CY - Geneva
AN - OPUS4-57445
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 6)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852808
PB - Zenodo
CY - Geneva
AN - OPUS4-57446
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 7)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852820
PB - Zenodo
CY - Geneva
AN - OPUS4-57447
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Ueltzen, Katharina
A1 - George, Janine
T1 - Bonding analysis results for "Chemical ordering and magnetism in face-centered cubic CrCoNi alloy"
N2 - This repository contains the code and data to produce the results of chapter IIIC. Covalent bonding analysis for L12/L10 type configurations of the publication Chemical ordering and magnetism in face-centered cubic CrCoNi alloy by Sheuly Ghosh et al.
KW - Magnetism
KW - Bonding Analysis
KW - Medium Entropy Alloys
PY - 2024
DO - https://doi.org/10.5281/zenodo.11104874
PB - Zenodo
CY - Geneva
AN - OPUS4-59987
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_2/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_2 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Automation
KW - Procedure
KW - Synthesis
KW - Traceability
PY - 2024
DO - https://doi.org/10.5281/zenodo.11236074
PB - Zenodo
CY - Geneva
AN - OPUS4-60611
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_3/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_3 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Synthesis
KW - Automation
KW - Traceability
KW - Procedure
PY - 2024
DO - https://doi.org/10.5281/zenodo.11237815
PB - Zenodo
CY - Geneva
AN - OPUS4-60633
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_1/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_1 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Synthesis
KW - Automation
KW - Traceability
KW - Procedure
PY - 2024
DO - https://doi.org/10.5281/zenodo.11236031
PB - Zenodo
CY - Geneva
AN - OPUS4-60243
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
A1 - Moeez, A.
A1 - Hörmann, Anja
A1 - Breßler, Ingo
T1 - Example configurations and test cases for the Python HDF5Translator framework.
N2 - This is a set of use examples for the HDF5Translator framework. This framework lets you translate measurement files into a different (e.g. NeXus-compatible) structure, with some optional checks and conversions on the way. For an in-depth look at what it does, there is a blog post here.
The use examples provided herein are each accompanied by the measurement data necessary to test and replicate the conversion. The README.md files in each example show the steps necessary to do the conversion for each.
We encourage those who have used or adapted one or more of these exampes to create their own conversion, to get in touch with us so we may add your example to the set.
KW - Measurement data conversion
KW - Data conversion
KW - HDF5
KW - NeXus
KW - NXsas
KW - Framework
KW - Python
PY - 2024
DO - https://doi.org/10.5281/zenodo.10925971
PB - Zenodo
CY - Geneva
AN - OPUS4-59796
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
A1 - Hörmann, Anja
A1 - Moeez, Abdul
A1 - Breßler, Ingo
T1 - BAMresearch/HDF5Translator: A Framework for translating and transforming data between HDF5 files
N2 - HDF5Translator is a Python framework for translating and transforming data between HDF5 files. It supports operations like unit conversion, dimensionality adjustments, and subtree copying, making it suitable for managing and manipulating a wide range of scientific datasets.
KW - Measurement data conversion
KW - Data conversion
KW - HDF5
KW - NeXus
KW - NXsas
KW - Framework
KW - Python
KW - Methodology
PY - 2024
DO - https://doi.org/10.5281/zenodo.10927639
PB - Zenodo
CY - Geneva
AN - OPUS4-59797
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_4/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_4 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Automation
KW - Procedure
KW - Synthesis
KW - Traceability
PY - 2024
DO - https://doi.org/10.5281/zenodo.11237899
PB - Zenodo
CY - Geneva
AN - OPUS4-61343
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - DACHS/MOFs/AutoMOFs_5/Synthesis
N2 - The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters.
DACHS_MOFs is simultaneously used to test the DACHS principles.
This upload contain synthesis data from AutoMOFs_5 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample.
KW - Automation
KW - Procedure
KW - Synthesis
KW - Traceability
PY - 2024
DO - https://doi.org/10.5281/zenodo.11237987
PB - Zenodo
CY - Geneva
AN - OPUS4-61344
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
T1 - Electric Safety Interlock
N2 - This interlock is designed to prevent electrical shock from high voltage (>60V) equipment.
While the general safety interlock can be generically applied, this particular example employs an external vacuum-activated switch. It is for safeguarding human operations inside a vacuum sample chamber while the chamber doors are open. The circuit is closed (output is active) when a sufficient level of vacuum is reached, i.e. when all accessible openings are necessarily closed.
The initial application is to interrupt power to a 220V, 250W heating cartridge (itself mounted inside a small sample holder with potentially exposed contacts) when the sample chamber is open.
The external circuit can be modified to use different interlock mechanisms as needed. Note that the external interlock circuit is only a single circuit (with two signal lines) and thus is not protected against external shorts.
To accomodate a range of safety interlocks, the 4-pin M12 connector is wired as follows: Pin 1 (Brown): +24V for power supply, max current 0.6A Pin 2 (White): Safety interlock system signal 1 (0 or 24V) Pin 3 (Blue) : Safety interlock system signal 2 (0 or 24V) Pin 4 (Black): 0V for power supply
The safety is interlocked (output active) when both signal pins are set high (24V), with sufficient current to activate the two relays. Pin 1 and 4 can be used to power safety hardware (such as light curtains or proximity detectors) with 24VDC up to a current of 0.6A. A larger power supply can be installed when higher currents are needed, while staying within the current limits imposed by the wiring cross-section.
KW - Electric Safety Interlock
KW - MOUSE
KW - 60-230V
PY - 2023
DO - https://doi.org/10.6084/m9.figshare.22265920.v1
PB - Digital Science
CY - Cambridge, MA, USA
AN - OPUS4-57138
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
A1 - Kolmangadi, Mohamed Aejaz
T1 - X-ray scattering datasets associated with the publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism"
N2 - X-ray scattering datasets for samples described in the 2022 publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism". This dataset includes both raw and processed X-ray scattering data for samples APTCN and MPTCN, alongside background measurements files (BKG).
KW - X-ray scattering
KW - SAXS
KW - MOUSE
KW - Membrane polymers
KW - Microporous polymers
PY - 2023
DO - https://doi.org/10.5281/zenodo.7621204
PB - Zenodo
CY - Geneva
AN - OPUS4-56972
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
A1 - Kolmangadi, Mohamed Aejaz
T1 - X-ray scattering datasets associated with the publication "Side chain length dependent dynamics and conductivity in self assembled ion channels"
N2 - X-ray scattering datasets for samples described in the 2022 publication "Side chain length dependent dynamics and conductivity in self assembled ion channels". This dataset includes both raw and processed X-ray scattering data for samples ILC8, ILC10, ILC12, ILC14 and ILC16 alongside background measurement files (BKG).
KW - X-ray scattering
KW - SAXS
KW - MOUSE
KW - Columnar ionic liquid crystals
KW - Liquid crystals
PY - 2023
DO - https://doi.org/10.5281/zenodo.7621358
PB - Zenodo
CY - Geneva
AN - OPUS4-56973
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
T1 - Small-angle scattering data analysis round robin dataset - Original for participants
N2 - These are four datasets that were made available to the participants of the Small-angle Scattering data analysis round robin. The intent was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset.
In this repository, there are:
1) a PDF document with more details for the study,
2) the datasets for people to try and fit,
3) an Excel spreadsheet to document the results.
Datasets 1 and 2 were modified from: Deumer, Jerome, & Gollwitzer, Christian. (2022). npSize_SAXS_data_PTB (Version 5) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.5886834
Datasets 3 and 4 were collected in-house on the MOUSE instrument.
KW - Round robin
KW - SAXS
KW - Small angle scattering
KW - SANS
KW - X-ray
KW - Neutron
KW - Human factor
KW - Data analysis
KW - Data fitting
KW - Human influence
PY - 2023
DO - https://doi.org/10.5281/zenodo.7506365
PB - Zenodo
CY - Geneva
AN - OPUS4-56799
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
T1 - McSAS3
N2 - McSAS3 is a refactored version of the original McSAS (see DOI 10.1107/S1600576715007347). This software fits scattering patterns to obtain size distributions without assumptions on the size distribution form. The refactored version has some neat features:
- Multiprocessing is included, spread out over as many cores as number of repetitions!
- Full state of the optimization is stored in an organized HDF5 state file.
- Histogramming is separate from optimization and a result can be re-histogrammed as many times as desired.
- SasModels allow a wide range of models to be used
- If SasModels does not work (e.g. because of gcc compiler issues on Windows or Mac), an internal sphere model is supplied
- Simulated data of the scattering of a special shape can also be used as a McSAS fitting model. Your models are infinite!
- 2D fitting also works.
KW - X-ray scattering
KW - Polydispersity
KW - Monte carlo
KW - Scattering pattern analysis
KW - Analysis approach
KW - Neutron scattering
KW - Automation
KW - Command line
PY - 2023
DO - https://doi.org/10.6084/m9.figshare.21814128.v1
PB - Digital Science
CY - Cambridge, MA, USA
AN - OPUS4-56787
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
T1 - X-ray scattering Datasets of gold and silver nanoparticle composites, relating to the publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup"
N2 - Wide-range X-ray scattering datasets and analyses for all samples described in the 2020 publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup". These datasets are composed by combining multiple small-angle x-ray scattering and wide-angle x-ray scattering curves into a single dataset. They have been analyzed using McSAS to extract polydispersities and volume fractions. They have been collected using the MOUSE project (instrument and methodology).
KW - X-ray scattering
KW - MOUSE
KW - Saxs
KW - Waxs
KW - Analyses
KW - Datasets
PY - 2022
DO - https://doi.org/10.5281/zenodo.7193859
PB - Zenodo
CY - Geneva
AN - OPUS4-55979
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - Technical Drawings for The MOUSE Modular Sample Holder: Capillary Flow-through Cell
N2 - OpenSCAD, STL and technical drawings for the capillary flow-through cell designed primarily for use with The MOUSE instruments.
This flow-through cell can be used in conjunction with:
- Modular sample holder (10.5281/zenodo.7499416)
- Solid sample rack/plate (10.5281/zenodo.7499424)
- Laser-cut sample holder (10.5281/zenodo.7499437)
KW - X-ray scattering
KW - SAXS
KW - Sample holder
KW - MOUSE
PY - 2023
DO - https://doi.org/10.5281/zenodo.7499421
PB - Zenodo
CY - Geneva
AN - OPUS4-56776
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - Technical Drawings for The MOUSE Modular Sample Holder: Solid Sample Rack/Plate
N2 - OpenSCAD, STL and technical drawings for the solid sample rack designed primarily for use with The MOUSE instruments.
This solid sample rack can be used in conjunction with:
- Laser-cut sample holder (10.5281/zenodo.7499437)
- Modular sample holder (10.5281/zenodo.7499416)
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)
KW - X-ray scattering
KW - SAXS
KW - Sample holder
KW - MOUSE
PY - 2023
DO - https://doi.org/10.5281/zenodo.7499424
PB - Zenodo
CY - Geneva
AN - OPUS4-56778
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - Technical Drawings for The MOUSE Modular Sample Holder: Laser-cut Sample Holder
N2 - PDF file for the laser-cut sample holder designed primarily for use with The MOUSE instruments.
This sample holder can be used in conjunction with:
- Solid sample rack/plate (10.5281/zenodo.7499424)
- Modular sample holder (10.5281/zenodo.7499416)
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)
KW - X-ray scattering
KW - SAXS
KW - Sample holder
KW - MOUSE
PY - 2023
DO - https://doi.org/10.5281/zenodo.7499437
PB - Zenodo
CY - Geneva
AN - OPUS4-56779
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Hahn, Marc Benjamin
A1 - Hallier, Dorothea C.
A1 - Seitz, H.
T1 - X-ray scattering datasets and simulations associated with the publication "Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine"
N2 - This dataset contains the processed and analysed small-angle X-ray scattering data associated with all samples from the publications "Bio-SAXS of Single-Stranded DNA-Binding Proteins: Radiation Protection by the Compatible Solute Ectoine" (https://doi.org/10.1039/D2CP05053F).
Files associated with McSAS3 analyses are included, alongside the relevant SAXS data, with datasets labelled in accordance to the protein (G5P), its concentration (1, 2 or 4 mg/mL), and if Ectoine is present (Ect) or absent (Pure). PEPSIsaxs simulations of the GVP monomer (PDB structure: 1GV5 ) and dimer are also included.
TOPAS-bioSAXS-dosimetry extension for TOPAS-nBio based particle scattering simulations can be obtained from https://github.com/MarcBHahn/TOPAS-bioSAXS-dosimetry which is further described in https://doi.org/10.26272/opus4-55751.
This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under grant number 442240902 (HA 8528/2-1 and SE 2999/2-1). We acknowledge Diamond Light Source for time on Beamline B21 under Proposal SM29806. This work has been supported by iNEXT-Discovery, grant number 871037, funded by the Horizon 2020 program of the European Commission.
KW - SAXS
KW - Radiation protection
KW - Microdosimetry
KW - G5P
KW - Ectoine
KW - DNA-Binding protein
PY - 2023
DO - https://doi.org/10.5281/zenodo.7515394
PB - Zenodo
CY - Geneva
AN - OPUS4-56811
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Röder, Bettina
A1 - Smales, Glen Jacob
T1 - High temperature in-vacuum flow-through sample holder (sandwich design version 1.1)
N2 - Technical drawings and documents for building a compact, heated, vacuum compatible flow-through sample holder. This holder is in use at the BAM MOUSE instrument as well as at the I22 beamline at the Diamond Light Source (see references for instrument details).
This holder has several features:
- The holder can be used in vacuum environments as well as in atmosphere
- It has two G 1/4" UNF fittings to attach HPLC tubing for (optionally) flowing a medium through the sample cell
- There are two additional (unflowed) sample positions for backgrounds and calibrants, held at the same temperature
- The low-mass design coupled with a 250W heating element can achieve heating rates of 1 degree C per second, when coupled (for example) with an Omron E5CC PID controller.
- The sample holder insert can be made from various materials depending on the application. Sealing the sample from the vacuum can be achieved using kapton, teflon or Magic tape, depending on the temperature requirements. The inlet and outlet holes will need to be punctured with a needle to enable flow.
- Large exit cones ensure a clear exit angle of at least 45 degrees two theta.
- It has been tested with temperatures up to 400 degrees C.
- Compression area has been raised and polished to ensure a good vacuum seal.
KW - SAXS
KW - X-ray scattering
KW - Sample cell
KW - Sample holder
KW - Heated
KW - Flow-through
KW - Vacuum compatible
KW - XRD
KW - WAXS
PY - 2023
DO - https://doi.org/10.5281/zenodo.7501030
PB - Zenodo
CY - Geneva
AN - OPUS4-56777
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
A1 - Kolmangadi, Mohamed Aejaz
T1 - X-ray scattering datasets associated with the publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation"
N2 - X-ray scattering datasets for samples described in the 2020 publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation". This dataset includes both raw and processed X-ray scattering data for samples PTCHSiO-Pr, Bu, Hx, Oc and De, alongside background measurements files (BKG). This data was collected using the MOUSE project (instrument and methodology).
KW - X-ray scattering
KW - SAXS
KW - MOUSE
KW - Alkyls
KW - Polymers
PY - 2023
DO - https://doi.org/10.5281/zenodo.7614835
PB - Zenodo
CY - Geneva
AN - OPUS4-56971
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Sprachmann, J.
T1 - Datasets of Antiaromatic COFs associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes"
N2 - X-ray scattering and sorption data associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes". X-ray scattering data is provided for COF and POP materials, including data from stability tests, as three-column ascii files with columns q (nm-1), I (m-1) and uncertainty on I, as well as being provided in 2θ.
KW - X-ray scattering
KW - SAXS
KW - Covalent Organic Frameworks
KW - Antiaromaticity
KW - MOUSE
PY - 2023
DO - https://doi.org/10.5281/zenodo.7509377
PB - Zenodo
CY - Geneva
AN - OPUS4-56868
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Smales, Glen Jacob
A1 - Rosalie, Julian
T1 - Small-angle scattering data analysis round robin - Anonymized results, figures and Jupyter notebook
N2 - The intent of this round robin was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset.
This zip file contains the anonymized results and the jupyter notebook used to do the data processing, analysis and visualisation. Additionally, TEM images of the samples are included.
KW - Round robin
KW - Small-angle scattering
KW - Data analysis
PY - 2023
DO - https://doi.org/10.5281/zenodo.7509710
PB - Zenodo
CY - Geneva
AN - OPUS4-56803
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Bustamante, Joana
A1 - Naik, Aakash
A1 - Ueltzen, Katharina
A1 - George, Janine
A1 - Ertural, Christina
T1 - Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study. DFT-part
N2 - This repository contains computational data supporting the manuscript titled *“Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study”* It includes raw data for vibrational properties, elastic properties and Bonding analysis.
KW - DFT
KW - QHA
KW - Lattice thermal conductivity
KW - Grüneisen parameter
PY - 2025
DO - https://doi.org/10.5281/zenodo.17399975
PB - Zenodo
CY - Geneva
AN - OPUS4-64671
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Bustamante, Joana
A1 - Naik, Aakash
A1 - Ueltzen, Katharina
A1 - Ertural, Christina
A1 - George, Janine
T1 - Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study.
N2 - This repository includes raw data for bonding analysis and lattice thermal conductivity using MLIP-MACE-MP03b, supporting the manuscript “Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study”
KW - DFT
KW - LOBSTER
KW - Lattice thermal conductivity
KW - MLIP
PY - 2025
DO - https://doi.org/10.5281/zenodo.17397456
PB - Zenodo
CY - Geneva
AN - OPUS4-64674
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Stawski, Tomasz
A1 - Miliute, Aiste
T1 - Structural Refinement of ZrV₂O₇ with Negative Thermal Expansion Using Pair Distribution Function Analysis
N2 - This repository contains Python scripts specifically developed for structural refinement of Zirconium Vanadate (ZrV₂O₇), a material known for its negative thermal expansion (NTE). The scripts implement Pair Distribution Function (PDF) analysis to refine crystal structures directly from experimental X-ray diffraction (XRD) data. The refinement workflow is built around the DiffPy-CMI library, enhanced with custom functionalities tailored for ZrV₂O₇ and similar oxide materials.
KW - Zirconium vandate
KW - Total scattering
KW - Pair distribution function
KW - Structure refinement
PY - 2025
DO - https://doi.org/10.5281/zenodo.15395752
PB - Zenodo
CY - Geneva
AN - OPUS4-64750
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Grandel, Jonas
T1 - Harmonic phonon dataset
N2 - Phonon Dataset calculated with DFT PBE and the foundational MACE-MP-0b3 model.
The data are presented and discussed in the following publication: https://doi.org/10.1063/5.0297006
KW - Phonon
KW - MACE
KW - DFT
PY - 2025
UR - https://github.com/ACEsuit/mace-foundations
PB - GitHub
CY - San Francisco, CA, USA
AN - OPUS4-64747
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Hahn, Marc Benjamin
T1 - Temperature effects in the Object Oriented Micromagnetic Framework (OOMMF) - OOMMF input parameter files for Tc determination
N2 - To simulate the movement of the macroscopic magnetic moment in ferromagnetic systems under the influence of elevated temperatures, the stochastic version of the Landau-Lifshitz (LL) or the Landau-Lifshitz-Gilbert equation with a spin density of one per unit cell has to be used.
To apply the stochastic LL to micromagnetic simulations, where the spin density per unit cell is generally higher, a conversion has to be performed. OOMMF sample files MIF) are provided which can be used to determine the Curie temperature for the classical bulk magnets, iron, nickel and cobalt.
KW - OOMMF
KW - Temperature
KW - Micromagnetism
KW - Thetaevolve
KW - Ferromagnetism
KW - Exchange interaction
KW - LLG
KW - Landau Lifshitz equation
KW - Magnetic moment
KW - Magnetic nanoparticles
KW - Object oriented micromagnetic framework
KW - Stochastic Landau Lifshitz Gilbert equation
KW - Temperature scaling
PY - 2020
DO - https://doi.org/10.26272/opus4-51169
PB - Bundesanstalt für Materialforschung und -prüfung (BAM)
CY - Berlin
AN - OPUS4-51169
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Hahn, Marc Benjamin
T1 - TOPAS cell model with nanoparticles
N2 - These files contain cell models for TOPAS/Geant4 and the inclusion of nano particles in particle scattering simulations. A simple spherical cell with nanoparticles can be generated in a fast manner. The user has the option to include the following organelles: nucleus, mitochondria, cell membrane. Additionally nanoparticles can be included in the cytosol and at the surface of the nucleus and/or the mitochondria.
The C++ classes in this repository extend the functionality of the TOPAS (http://www.topasmc.org/) Monte-Carlo program, which is itself a wrapper of the Geant4 MCS Toolkit (http://geant4.org). The sourcecode together with examples and scorers are provided.
"If you use this extension please cite the following literature:
Hahn, M.B., Zutta Villate, J.M. "Combined cell and nanoparticle models for TOPAS to study radiation dose enhancement in cell organelles." Sci Rep 11, 6721 (2021).
https://doi.org/10.1038/s41598-021-85964-2 "
KW - Monte-Carlo simulation
KW - MCS
KW - Geant4
KW - TOPAS
KW - TOPAS-nBio
KW - Dosimetry
KW - Nanoparticles
KW - Nanoparticle
KW - AuNP
KW - Gold
KW - Microdosimetry
KW - Targeted nanoparticle
KW - Simulation
KW - Particle scattering
KW - Cell
KW - Nucleus
KW - Mitochondria
KW - Cancer therapy
KW - Radiation therapy
PY - 2020
UR - https://github.com/BAMresearch/TOPAS-CellModels
UR - https://github.com/MarcBHahn/TOPAS-CellModels
DO - https://doi.org/10.26272/opus4-51150
PB - Bundesanstalt für Materialforschung und -prüfung (BAM)
CY - Berlin
AN - OPUS4-51150
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Hahn, Marc Benjamin
T1 - BioSAXS models for TOPAS/Geant4
N2 - Models for TOPAS/Geant4 to estimate the microscopic dose received by biomolecules during bioSAXS experiments.
The C++ classes in this repository extend the functionality of the TOPAS (http://www.topasmc.org/) Monte-Carlo program, which is itself a wrapper of the Geant4 MCS Toolkit (http://geant4.org).
KW - TOPAS
KW - TOPAS-nBio
KW - Geant4
KW - Geant4-DNA
KW - MCS
KW - Microdosimetry
KW - Protein
KW - Proteins
KW - Particle scattering
KW - G5P
KW - GV5
KW - SAXS
KW - Monte-Carlo simulation
KW - Dosimetry
KW - Micorscopic dose-damage relation
PY - 2022
UR - https://github.com/MarcBHahn/TOPAS-bioSAXS-dosimetry
DO - https://doi.org/10.26272/opus4-55751
PB - Bundesanstalt für Materialforschung und -prüfung (BAM)
CY - Berlin
AN - OPUS4-55751
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Wolf, Jako
A1 - Stawski, Tomasz
A1 - Smales, Glen Jacob
A1 - Thünemann, Andreas
A1 - Emmerling, Franziska
T1 - SI Files for "Towards automation of the polyol process for the synthesis of silver nanoparticles"
N2 - The graphml file: reaction_graph_AgNP.graphml is included. It contains topological information (Fig. 1 in the main text) about the reaction setup and metadata with reaction condtions. It used by the Python API used to control the Chemputer.
SAXS reports. The complete report sheets generated by McSAS are included. They contain extended information characterising the size distributions and the fitting parameters.
NP3_I: saxs_report_NP3_I.pdf
NP3_II: saxs_report_NP3_II.pdf
NP3_III: saxs_report_NP3_III.pdf
NP3_IV: saxs_report_NP3_IV.pdf
NP5_I: saxs_report_NP5_I.pdf
NP5_II: saxs_report_NP5_II.pdf
NP5_III: saxs_report_NP5_III.pdf
KW - Automated synthesis
KW - Silver
KW - Nanoparticles
PY - 2022
DO - https://doi.org/10.5281/zenodo.5910614
PB - Zenodo
CY - Geneva
AN - OPUS4-55197
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Prinz, Carsten
A1 - Zimathies, Annett
A1 - Emmerling, Franziska
T1 - Experimental raw data sets associated with certified reference material BAM-P114 (titanium dioxide) for comparison of nitrogen and argon sorption, available in the universal adsorption information format (AIF)
N2 - These data sets serve as models for calculating the specific surface area (BET method) using gas sorption in accordance with ISO 9277.
The present measurements were carried out with nitrogen at 77 Kelvin and argon at 87 Kelvin.
It is recommended to use the following requirements for the molecular cross-sectional area:
Nitrogen: 0.1620 nm²
Argon: 0.1420 nm²
Expected specific surface area for nitrogen (BET): 24 to 25 m²/g
Expected specific surface area for argon (BET): 20 m²/g
Titanium dioxides certified with nitrogen sorption and additionally measured with argon for research purposes were used as sample material.
The resulting data sets are intended to serve as comparative data for own measurements and show the differences in sorption behaviour and evaluations between nitrogen and argon.
These data are stored in the universal AIF format (adsorption information format), which allows flexible use of the data.
KW - Physisorption
KW - Specific surface area
KW - AIF
KW - Argon
KW - Nitrogen
PY - 2024
DO - https://doi.org/10.5281/zenodo.13283291
PB - Zenodo
CY - Geneva
AN - OPUS4-60782
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Prinz, Carsten
A1 - Zimathies, Annett
A1 - Emmerling, Franziska
T1 - Experimental raw data sets associated with certified reference material BAM-P115 (titanium dioxide) for comparison of nitrogen and argon sorption, available in the universal adsorption information format (AIF)
N2 - These data sets serve as models for calculating the specific surface area (BET method) using gas sorption in accordance with ISO 9277.
The present measurements were carried out with nitrogen at 77 Kelvin and argon at 87 Kelvin.
It is recommended to use the following requirements for the molecular cross-sectional area:
Nitrogen: 0.1620 nm²
Argon: 0.1420 nm²
Expected specific surface area for nitrogen (BET): 140 to 154 m²/g
Expected specific surface area for argon (BET): 129 to 135 m²/g
Titanium dioxides certified with nitrogen sorption and additionally measured with argon for research purposes were used as sample material.
The resulting data sets are intended to serve as comparative data for own measurements and show the differences in sorption behaviour and evaluations between nitrogen and argon.
These data are stored in the universal AIF format (adsorption information format), which allows flexible use of the data.
KW - Physisorption
KW - Specific surface area
KW - AIF
KW - Argon
KW - Nitrogen
PY - 2024
DO - https://doi.org/10.5281/zenodo.13269756
PB - Zenodo
CY - Geneva
AN - OPUS4-60783
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Prinz, Carsten
A1 - Zimathies, Annett
A1 - Emmerling, Franziska
T1 - Experimantal raw data sets associated with certified reference material BAM-P116 (titanium dioxide) for comparison of nitrogen and argon sorption, available in the universal adsorption information format (AIF)
N2 - These data sets serve as models for calculating the specific surface area (BET method) using gas sorption in accordance with ISO 9277.
The present measurements were carried out with nitrogen at 77 Kelvin and argon at 87 Kelvin.
It is recommended to use the following requirements for the molecular cross-sectional area:
Nitrogen: 0.1620 nm²
Argon: 0.1420 nm²
Titanium dioxides certified with nitrogen sorption and additionally measured with argon for research purposes were used as sample material.
The resulting data sets are intended to serve as comparative data for own measurements and show the differences in sorption behaviour and evaluations between nitrogen and argon.
These data are stored in the universal AIF format (adsorption information file), which allows flexible use of the data.
KW - Physisorption
KW - Surface area
KW - AIF
KW - Argon
KW - Nitrogen
PY - 2023
DO - https://doi.org/10.5281/zenodo.10199628
PB - Zenodo
CY - Geneva
AN - OPUS4-59102
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Rosen, Andrew S.
A1 - Gallant, Max
A1 - George, Janine
A1 - Riebesell, Janosh
A1 - Sahasrabuddhe, Hrushikesh
A1 - Shen, Jimmy-Xuan
A1 - Wen, Mingjian
A1 - Evans, Matthew L.
A1 - Petretto, Guido
A1 - Waroquiers, David
A1 - Rignanese, Gian-Marco
A1 - Persson, Kristin A.
A1 - Jain, Anubhav
A1 - Ganose, Alex M.
T1 - Jobflow: Computational Workflows Made Simple
N2 - Jobflow is a free, open-source library for writing and executing workflows. Complex workflows can be defined using simple python functions and executed locally or on arbitrary computing resources using the FireWorks workflow manager.
Some features that distinguish jobflow are dynamic workflows, easy compositing and connecting of workflows, and the ability to store workflow outputs across multiple databases.
KW - Automation
KW - Workflows
KW - Computational Materials Science
PY - 2024
DO - https://doi.org/10.5281/zenodo.10466868
PB - Zenodo
CY - Geneva
AN - OPUS4-59313
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Ueltzen, Katharina
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Benner, Philipp
A1 - George, Janine
T1 - Software and data repository: Can simple exchange heuristics guide us in predicting magnetic properties of solids?
N2 - Software and data for the publication "Can simple exchange heuristics guide us in predicting magnetic properties of solids?" Release that corresponds to the first preprint version of the article. Full Changelog: https://github.com/DigiMatChem/paper-exchange-heuristics-in-magnetic-materials/commits/v1.0.0
KW - Magnetism
KW - Machine Learning
KW - Materials Design
KW - Chemically Complex Materials
KW - Sustainable Materials Design
PY - 2025
DO - https://doi.org/10.5281/zenodo.16811104
PB - Zenodo
CY - Geneva
AN - OPUS4-64672
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Smales, Glen Jacob
A1 - Pauw, Brian Richard
T1 - Technical Drawings for The MOUSE Modular Sample Holder
N2 - OpenSCAD, STL and technical drawings for the Modular sample holder designed primarily for use with The MOUSE instruments.
This modular sample holder can be used in conjunction with the following:
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)
- Solid sample rack/plate (10.5281/zenodo.7499424)
- Laser-cut sample holder (10.5281/zenodo.7499437)
KW - X-ray scattering
KW - SAXS
KW - Sample holder
KW - MOUSE
PY - 2023
DO - https://doi.org/10.5281/zenodo.7499416
PB - Zenodo
CY - Geneva
AN - OPUS4-56775
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized TiO2 D540 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 D540 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - TiO2 D540 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7961317
PB - Zenodo
CY - Geneva
AN - OPUS4-57669
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized ZnO nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized ZnO nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - ZnO nanoparticles
KW - NanoSolveIT
PY - 2023
DO - https://doi.org/10.5281/zenodo.7990301
PB - Zenodo
CY - Geneva
AN - OPUS4-57661
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized CeO2 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized CeO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - CeO2 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7941461
PB - Zenodo
CY - Geneva
AN - OPUS4-57667
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Co2.25Fe0.75O4 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co2.25Fe0.75O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Co2.25Fe0.75O4 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7940538
PB - Zenodo
CY - Geneva
AN - OPUS4-57663
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Fe2O3 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Fe2O3 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Fe2O3 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7941001
PB - Zenodo
CY - Geneva
AN - OPUS4-57665
LA - deu
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterile Fe3O4 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterile Fe3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - HAXPES
KW - XPS
KW - SEM
KW - Fe3O4
KW - Nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7990301
PB - Zenodo
CY - Geneva
AN - OPUS4-57764
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Radnik, Jörg
T1 - BAM reference data - XPS raw data of Al-coated titania nanoparticles (JRCNM62001a and JRCNM62002a)
N2 - XPS raw data of Al-coated titania nanoparticles (JRCNM62001 and JRCNM62002a) provided by the JRC repository are provided.
KW - XPS
KW - Titania nanoparticles
KW - BAM reference data
PY - 2021
DO - https://doi.org/10.5281/zenodo.4986068
PB - Zenodo
CY - Geneva
AN - OPUS4-52880
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized AlOOH nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized AlOOH nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - HAXPES
KW - XPS
KW - SEM
KW - AlOOH
KW - Nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7966245
PB - Zenodo
CY - Geneva
AN - OPUS4-57757
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Radnik, Jörg
A1 - Chemello, Giovanni
A1 - Knigge, Xenia
A1 - Al-Sabbgh, Dominik
A1 - Hodoroaba, Vasile-Dan
T1 - XPS, HAXPES, XRD and SEM datasets of functionalized graphene nanoplateletes
N2 - The datasets from (Hard Energy) X-ray photoelectron spectroscopy, X-ray diffraction and Scanning Electron Microsopy are related to the publication
G. Chemello, X. Knigge, D. Ciornii, B.P. Reed, A.J. Pollard, C.A. Clifford, T. Howe, N. Vyas, V.-D. Hodoroaba, J. Radnik
"Influence of the morphology on the functionalization of graphene nanoplatelets analyzed by comparative photoelectron spectroscopy with soft and hard X-rays"
Advanced Materials Interfaces (2023), DOI: 10.1002/admi.202300116.
KW - Graphene related 2D materials
KW - X-ray photoelectron spectroscopy
KW - Hard-energy X-ray photoelectron spectroscopy
KW - Scanning electron microscopy
KW - Powder X-ray diffraction
PY - 2023
DO - https://doi.org/10.5281/zenodo.7956497
PB - Zenodo
CY - Geneva
AN - OPUS4-57898
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Rühle, Bastian
A1 - Krumrey, Julian Frederic
A1 - Hodoroaba, Vasile-Dan
T1 - Dataset accompanying the publication "Workflow towards automated segmentation of agglomerated, non-spherical particles from electron microscopy images using artificial neural networks"
N2 - This dataset accompanies the following publication, first published in Scientific Reports (www.nature.com/articles/s41598-021-84287-6):
B. Ruehle, J. Krumrey, V.-D. Hodoroaba, Scientific Reports, Workflow towards Automated Segmentation of Agglomerated, Non-Spherical Particles from Electron Microscopy Images using Artificial Neural Networks, DOI: 10.1038/s41598-021-84287-6
It contains electron microscopy micrographs of TiO2 particles, the corresponding segmentation masks, and their classifications into different categories depending on their visibility/occlusion. Please refer to the publication and its supporting information for more details on the acquisition and contents of the dataset, as well as the GitHub repository at https://github.com/BAMresearch/automatic-sem-image-segmentation
KW - Electron microscopy
KW - Neural networks
KW - Image segmentation
KW - Automated image analysis
PY - 2021
DO - https://doi.org/10.5281/zenodo.4563942
PB - Zenodo
CY - Geneva
AN - OPUS4-52246
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Ce0.5Zr0.5O2 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.5Zr0.5O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Ce0.5Zr0.5O2 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7965445
PB - Zenodo
CY - Geneva
AN - OPUS4-57670
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of CeO2/Co3O4 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of CeO2/Co3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - HAXPES
KW - XPS
KW - SEM
KW - Nanoparticles
KW - CeO2/Co3O4
PY - 2023
DO - https://doi.org/10.5281/zenodo.7989698
PB - Zenodo
CY - Geneva
AN - OPUS4-57760
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of Fe3O4 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Fe3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - HAXPES
KW - XPS
KW - SEM
KW - Fe3O4
KW - Nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7990085
PB - Zenodo
CY - Geneva
AN - OPUS4-57759
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Co0.75Fe2.25O4 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co0.75Fe2.25O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Co0.75Fe2.25O4 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7940769
PB - Zenodo
CY - Geneva
AN - OPUS4-57664
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Ce0.75Zr0.25O2 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.75Zr0.25O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Ce0.75Zr0.25O2 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7966133
PB - Zenodo
CY - Geneva
AN - OPUS4-57673
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Ce0.1Zr0.9O2 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.1Zr0.9O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Ce0.1Zr0.9O2 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7965602
PB - Zenodo
CY - Geneva
AN - OPUS4-57672
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Co3O4 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co3O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Co3O4 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7941248
PB - Zenodo
CY - Geneva
AN - OPUS4-57666
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized ZrO2 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized ZrO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - ZrO2 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7965536
PB - Zenodo
CY - Geneva
AN - OPUS4-57671
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Hülagü, Deniz
A1 - Tobias, Charlie
A1 - Dao, R.
A1 - Komarow, P.
A1 - Rurack, Knut
A1 - Hodoroaba, Vasile-Dan
T1 - Dataset accompanying the publication "Towards 3D determination of the surface roughness of core-shell microparticles as a routine quality control procedure by scanning electron microscopy"
N2 - This dataset accompanies the following publication:
Hülagü, D., Tobias, C., Dao, R., Komarov, P., Rurack, K., Hodoroaba, V.-D., Towards 3D determination of the surface roughness of core-shell microparticles as a routine quality control procedure by scanning electron microscopy. Sci.Rep, 14, 17936 (2024), https://doi.org/10.1038/s41598-024-68797-7.
It contains SEM and AFM-in-SEM images of polystyrene (PS) core particles, polystyrene-iron oxide (PS/Fe3O4) core-shell particles, and polystyrene-iron oxide-silica (PS/Fe3O4/SiO2) core-shell-shell particles. Please refer to the publication and its supporting information for more details on the acquisition and contents of the dataset, as well as the GitHub repository at https://github.Com/denizhulagu/roughness-analysis-by-electron-microscopy.
The investigated particles were produced at BAM laboratories as previously described in:
Hülagü, D. et al. Generalized analysis approach of the profile roughness by electron microscopy with the example of hierarchically grown polystyrene–iron oxide–silica core–shell–shell particles. Adv. Eng. Mater. 24, 2101344, https://doi.org/10.1002/adem.202101344 (2022).
Tobias, C., Climent, E., Gawlitza, K. & Rurack, K. Polystyrene microparticles with convergently grown mesoporous silica shells as a promising tool for multiplexed bioanalytical assays. ACS Appl. Mater. Interfaces 13, 207, https://dx.doi.org/10.1021/acsami.0c17940 (2020).
KW - Core–shell particles
KW - Image analysis
KW - Roughness
KW - Scanning electron microscopy
KW - Atomic force microscopy
KW - Tilting
KW - Batch analysis
PY - 2024
UR - https://zenodo.org/records/11108726
DO - https://doi.org/10.5281/zenodo.11108725
PB - Zenodo
CY - Geneva
AN - OPUS4-60760
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Ce0.25Zr0.75O2 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Ce0.25Zr0.75O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Ce0.25Zr0.75O2 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7966165
PB - Zenodo
CY - Geneva
AN - OPUS4-57674
LA - deu
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized Co1.5Fe1.5O4 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized Co1.5Fe1.5O4 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - Co1.5Fe1.5O4 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7940271
PB - Zenodo
CY - Geneva
AN - OPUS4-57662
LA - deu
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized TiO2 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - XPS
KW - HAXPES
KW - SEM
KW - NanoSolveIT
KW - TiO2 nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7941566
PB - Zenodo
CY - Geneva
AN - OPUS4-57668
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterilized TiO2 PVP nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of sterilized TiO2 PVP nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - HAXPES
KW - XPS
KW - SEM
KW - Nanoparticles
KW - TiO2 PVP
PY - 2023
DO - https://doi.org/10.5281/zenodo.7966354
PB - Zenodo
CY - Geneva
AN - OPUS4-57761
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterile ZnO nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of ZnO nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - HAXPES
KW - XPS
KW - SEM
KW - Nanoparticles
KW - ZnO
PY - 2023
DO - https://doi.org/10.5281/zenodo.7990213
PB - Zenodo
CY - Geneva
AN - OPUS4-57762
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of Ce0.9Zr0.1O2 nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Ce0.9Zr0.1O2 nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - HAXPES
KW - XPS
KW - SEM
KW - Ce0.9Zr0.1O2
KW - Nanoparticles
PY - 2023
DO - https://doi.org/10.5281/zenodo.7986672
PB - Zenodo
CY - Geneva
AN - OPUS4-57758
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Knigge, Xenia
A1 - Radnik, Jörg
T1 - Physico-chemical characterization of sterile citrated stabilized Au nanoparticles by XPS / HAXPES / SEM
N2 - Here a dataset of XPS, HAXPES and SEM measurements for the physico-chemical characterization of Au nanoparticles is presented. The measurements are part of the H2020 project “NanoSolveIT”.
KW - HAXPES
KW - XPS
KW - SEM
KW - Au Nanoparticles
KW - NanoSolveIT
PY - 2023
DO - https://doi.org/10.5281/zenodo.7990250
PB - Zenodo
CY - Geneva
AN - OPUS4-57763
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Hertwig, Andreas
T1 - A multi-method study of femtosecond laser modification and ablation of amorphous hydrogenated carbon coatings
N2 - We report here the optical constants of ECR (MW) and RF generated a-C:H layers before and after laser irradiation. The work is described in the following publication:
https://doi.org/10.1007/s00339-024-07980-z
The data uploaded are the optical constants (n and k) of the a-C:H layers before (base) and after (ROIx) laser irradiation. Please see the article for the nomenclature of the data and for the methods applied ot produce the layers, laser shots, and OK data.
KW - Spectroscopic ellipsometry
KW - Amorphous hydrogenated carbon layers
KW - Laser materials processing
KW - Correlative imaging spectroscopy
PY - 2024
DO - https://doi.org/10.5281/zenodo.13928596
PB - Zenodo
CY - Geneva
AN - OPUS4-61855
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Habibimarkani, Heydar
A1 - Prinz, Carsten
A1 - Sahre, Mario
A1 - Hodoroaba, Vasile-Dan
A1 - Radnik, Jörg
T1 - CV, TEM, XRD and XPS/HAXPES datasets of FeNi-based nanoparticles for the oxygen evolution reaction
N2 - The datasets from Cyclic Voltammetry, Transmision Electron Microscopy, X-ray Diffraction, and (Hard Energy) X-ray Photoelectron Spectroscopy are related to the publication
H. Habibimarkani, S.-L. Abram, A. Guilherme Buzanich, C. Prinz, M. Sahre, V.-D. Hodoroaba and J. Radnik
"In-depth analysis of FeNi-based nanoparticles for the oxygen evolution reaction"
Scientific Reports (2025), https://doi.org/10.1038/s41598-025-92720-3
Details of the materials and the experimental procedures are described in this publications.
KW - Oxygen evolution reaction
KW - Fe-Ni nanopartices
KW - Comprehensive analysis
PY - 2025
DO - https://doi.org/10.5281/zenodo.14975964
PB - Zenodo
CY - Geneva
AN - OPUS4-63335
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Miliūtė, Aistė
T1 - Synthesis and phase purity of the negative thermal expansion material ZrV2O7
N2 - This repository contains computational and experimental data for the manuscript titled “Synthesis and phase purity of the negative thermal expansion material ZrV2O7”.
KW - NTE
KW - Sol-gel
KW - Solid-state
KW - Ab-initio
KW - XRD
KW - Raman
PY - 2024
DO - https://doi.org/10.5281/zenodo.12688634
PB - Zenodo
CY - Geneva
AN - OPUS4-61360
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Hodoroaba, Vasile-Dan
T1 - BAM reference data - EDS raw data of Al-coated titania nanoparticles (JRCNM62001a and JRCNM62002a)
N2 - EDS spectra of Al-coated titania nanoparticles (JRCNM62001 and JRCNM62002a) provided by the JRC repository are provided.
KW - EDS
KW - Titania nanoparticles
KW - BAM reference data
PY - 2021
DO - https://doi.org/10.5281/zenodo.4986420
PB - Zenodo
CY - Geneva
AN - OPUS4-52833
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Bennet, Francesca
A1 - Hodoroaba, Vasile-Dan
T1 - BAM reference data - SEM raw data for the particles size distribution of Al-coated titania nanoparticles (JRCNM62001a and JRCNM62002a)
N2 - SEM raw images of Al-coated titania nanoparticles (JRCNM62001 and JRCNM62002a) provided by the JRC repository are provided together with the particle size distribution of the minimum Feret Diameter extracted from the given images.
KW - SEM
KW - Titania nanoparticles
KW - Particle size distribution
KW - BAM reference data
PY - 2021
DO - https://doi.org/10.5281/zenodo.5007367
PB - Zenodo
CY - Geneva
AN - OPUS4-52836
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Janssen, Jan
A1 - George, Janine
A1 - Geiger, Julian
A1 - Bercx, Marnik
A1 - Wang, Xing
A1 - Ertural, Christina
A1 - Schaarschmidt, Joerg
A1 - Ganose, Alex M.
A1 - Pizzi, Giovanni
A1 - Hickel, Tilmann
A1 - Neugebauer, Joerg
T1 - A Python workflow definition for computational materials design
N2 - Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this challenge, we introduce here the Python Workflow Definition (PWD) as a workflow exchange format to share workflows between Python-based WfMS, currently AiiDA, jobflow, and pyiron. This development is motivated by the similarity of these three Python-based WfMS, that represent the different workflow steps and data transferred between them as nodes and edges in a graph. With the PWD, we aim at fostering the interoperability and reproducibility between the different WfMS in the context of Findable, Accessible, Interoperable, Reusable (FAIR) workflows. To separate the scientific from the technical complexity, the PWD consists of three components: (1) a conda environment that specifies the software dependencies, (2) a Python module that contains the Python functions represented as nodes in the workflow graph, and (3) a workflow graph stored in the JavaScript Object Notation (JSON). The first version of the PWD supports directed acyclic graph (DAG)-based workflows. Thus, any DAG-based workflow defined in one of the three WfMS can be exported to the PWD and afterwards imported from the PWD to one of the other WfMS. After the import, the input parameters of the workflow can be adjusted and computing resources can be assigned to the workflow, before it is executed with the selected WfMS. This import from and export to the PWD is enabled by the PWD Python library that implements
the PWD in AiiDA, jobflow, and pyiron.
KW - Automation
KW - Workflows
KW - Materials Design
KW - Multi-scale simulation
KW - Digitalization
PY - 2025
DO - https://doi.org/10.5281/zenodo.15516179
PB - Zenodo
CY - Geneva
AN - OPUS4-63233
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Breitenbach, Romy
A1 - Gerrits, Ruben
A1 - Dementyeva, Polina
A1 - Knabe, Nicole
A1 - Schumacher, Julia
A1 - Feldmann, Ines
A1 - Radnik, Jörg
A1 - Ryo, M.
A1 - Gorbushina, Anna
T1 - Data for "The role of extracellular polymeric substances of fungal biofilms in mineral attachment and weathering"
N2 - Data for the publication "The role of extracellular polymeric substances of fungal biofilms in mineral attachment and weathering" (https://doi.org/10.1038/s41529-022-00253-1). It includes:
- The Summary of the EPS concentration, EPS sugar components and EPS linkages.
- The Summary of the XPS analysis of freeze-dried biofilm samples of all strains.
- The Summary of the pH, Mg, SI and Fe concentration, biomass and olivine dissolution rate for each time point of all dissolution experiments.
KW - Biofilms
PY - 2022
DO - https://doi.org/10.26272/opus4-54901
PB - Bundesanstalt für Materialforschung und -prüfung (BAM)
CY - Berlin
AN - OPUS4-54901
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Fritzsche, Sven
A1 - Weimann, Christiane
A1 - Pauw, Brian Richard
A1 - Sturm, Heinz
T1 - 2PP-TestArtifact
N2 - This repository contains a test artifact (TA), also called test structure, designed for two-photon polymerization (also known as Direct Laser Writing (DLW) or Two/Multi-photon lithography (2PA/MPA)). Test artifacts can be used to compare structures, to check options used by the slicer, check the state of the 2PP machine itself or to get a construction guidelines for a certain combination of power, velocity and settings.
The associated paper can be found here: https://dx.doi.org/10.1088/1361-6501/acc47a
General ideas behind the test artifact:
1. optimized for 2PP-DLW
2. should be fast and easy to analyse with optical microscopy or 3. scanning electron microscopy without tilt.
3. short time to fabricate
4. include a reasonable amount of different features
5. bulk and small structures on the substrate
KW - Reference structure
KW - Calibration structure
KW - Test structure
KW - Laser writing
KW - Two-photon polymerization
KW - 3D printing
KW - Additive manufacturing
KW - Microprinting
KW - Multi-photon light structuring
PY - 2023
DO - https://doi.org/10.6084/m9.figshare.22285204.v2
PB - Digital Science
CY - Cambridge, MA, USA
AN - OPUS4-57165
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -