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 U6 - 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 - 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 U6 - 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 - Fritzsche, S. 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 U6 - 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 - 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 U6 - 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 - 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 U6 - 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 - 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 U6 - 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 U6 - 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 - 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 U6 - 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 - 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 U6 - 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 U6 - 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 -