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Replication Data for: "Phenolate- and Alcoholate-Based Chromium N-Heterocyclic Carbene Complexes: Structural Peculiarities, Magnetometric and EPR Study and Catalytic Ethylene Oligomerization"
No full textAll primary data files (NMR, GC-MS, Crystal data) associated with this publication, experimental procedures, reaction conditions and used analytical equipment can be found in detail in the experimental section or in the supporting information of the paper. Synthesized ligands (L1-L3) and and polymers (PEs) were characterized via nuclear magnetic resonance (NMR) spectroscopy and the spectra can be found in NMR folder. NMR Spectra are specified according to the numbering in the publication. Crystal data of novel complexes (Cr1 and Cr2) is deposited in the Cambridge Structural Database (CSD) of the Cambridge Crystallographic Data Centre (CCDC)
Syntrac-engine Turbofan
No full textThis is the CAD-file for the Turbofan engine in the SynTrac Project. There are two Versions: one with a normal mixed nozzle and one with the water recovery unit installed in the core flow.
It is generated in Siemens NX. Load the files from the assembly and ad all sub parts accordingly.
The engine is designed as defined by all sub projects. The HP turbine will be up-dated in the future
Atmospheric transmission models for FIFI-LS: altitude 44kft, 39deg O3
No full textThis dataset contains atmospheric transmission models calculated by a modified version of ATRAN ("SDC ATRAN"). They are to be used as the default models for FIFI-LS data reduction with SOFIA Redux
The models are generated from a modified "SDC ATRAN" model based on Steve Lord's ATRAN. The most significant modification is a correction of 17O16O isotopologue abundance coefficients.
The models are stored in FITS binary table format with the columns "wavelength" and "transmission". All models of the same altitude (and same wavelength range) have the same number of wavelength elements.
File naming convention:
atran_sdc_xxK_yydeg_zzpwv_39deg_2nlayer_40-300mum_bt.fits
where xx is the flight altitude in kft, yy is the zenith angle in degree, and zz the
precipitable water vapor value in micron.
This dataset contains models calculated for a 2 layer atmospheric model with an ozone profile identified by "39deg".</p
Replication Data and Scripts for: "Beyond Scaling Curves: Internal Dynamics of Neural Networks Through the NTK Lens"
No full textThe scripts provided here are for reproducing the results and plots of "Beyond Scaling Curves: Internal Dynamics of Neural Networks Through the NTK Lens"
(https://doi.org/10.48550/arXiv.2507.05035
Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions
No full textData for reproducing the results in the manuscript "Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions". Find further details in README.md
Supporting data for 'Statistics and morphologies of stable droplets in scalar active fluids'
No full textProcessed data simulation data were used to produce the figures of the accompanying paper. With the given data, the figures in the paper are completely reproducible. The given data is produces by doing simulations of AMB+. Afterwards the trajectories and the founded droplets are characterized. The outcome of this characterization is plotted and can be found in the dataset
Supplementary data to "Roles of ligand, phosphorylation, and membrane in assembling human β2-adrenergic receptor-β-arrestin complexes"
No full textGROMACS simulation files, initial and final snapshots (all atoms) as well as simulation trajectories (proteins, ligands, membrane) of
(i) beta-arrestin 2 (barr2) in inactive and active form interacting with a membrane with or without PIP2 lipids,
(ii) beta2-adrenergic receptor activated by adrenaline and either phosphorylated on S355 and S356 or not, each embedded in a membrane with or without PIP2,
(iii) tail complex type of beta2-adrenergic receptor inactivated by ICI, phosphorylated on S355 and S356 in complex with active beta-arrestin2 in membranes with or without PIP2
(iv) core complex type of beta2-adrenergic receptor activated by adrenaline (ADR) with active beta-arrestin2 inserted by its fingerloop in the receptor core, in membrane with or without PIP2
(vi) tail-core complex of beta2-adrenergic receptor activated by adrenaline (ADR) and phosphorylated on S355 and S356 with beta-arrestin2 bound to both, the receptor core and the phosphorylated C-tail, in membrane with or without PIP2
Replication Data for: Correlating the Reactivity of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes in Ene-Yne Metathesis and Cyclopolymerization
No full textIn this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization for the metathesis polymerization for Molybdenum Imido Alkylidene NHC catalysts was investigated using quantum chemical methods.
All intermediates for two reaction paths, and one catalyst, were calculated and are given in the directory "Cat3_comp". For four of those intermediates, geometry optimizations were performed for various other catalysts. These are given in the directories named after the intermediate, p.e, Mo_1a, and the subdirectory named after the catalyst. Some additional calculations were performed for model gold complexes using the catalyst ligands. They can be found in NHC_Au and X_Au with the subdirectories named after the respective ligand names. All of this information is used to construct various data-based models and the most important models can be found in the folder ML.
The geometry optimization can be found in a directory "opt", the energy calculation in a directory "sp", and the partial charge in a folder "partial". All structures are named "*.xyz", the input files are named "*.chm", and the output files are named "out". Data from collaborating groups can be found in a separate data set. Since they used a different naming convention, a list matching the names is given in the file "Catalystnames.xlsx
Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data"
No full textThis dataset contains data models, synthesis procedures, PXRD patterns, and analysis results underlying the article “Data-Model-Driven Management and Analysis of MOF Synthesis Data”.
It includes a data model for MOF synthesis based on XDL and two example MOF synthesis datasets (Fe–terephthalate MOFs and MOCOF-1) with procedures and experimental product PXRD patterns, as well as phase mole fractions obtained by PXRD analysis and decision tree models.
The folders are structured according to the type of data.
The dataset is intended to support replication of the published analyses and reuse for method development in MOF synthesis data management
Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions
No full textData for reproducing DFT simulations in the manuscript "Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions".
The data contain the optimized atomic positions of the following systems in the VASP POSCAR/CONTCAR format.
fcc_reference: 5 SQS models x 9 volumes in FCC, without H
fcc_all_octa: 5 SQS models x 16 volumes in FCC, with H occupying all octahedral sites
fcc_halfA_tetra: 5 SQS models × 10 volumes in FCC, with H occupying half of all tetrahedral sites
fcc_halfB_tetra: 5 SQS models × 11 volumes in FCC, with H occupying half of all tetrahedral sites
hcp_reference: 5 SQS models x 9 volumes in HCP, without H
hcp_all_octa: 5 SQS models x 16 volumes in HCP, with H occupying all octahedral sites
The data also contain the raw data to reproduce the figures in the manuscript