6,224 datasets found

All data files related to the publications, reaction conditions, and characterization equipment are discussed in detail in the publication. Kinetic behavior related to the Pd...

This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of...

These data sets serve as training and testing data for modelling the extension of temperature field emanating from one groundwater heat pump. There are simulated with Pflotran...

Synthetic proofs in form of 1H, 13C, 19 F NMR spectra, as well as GPC traces for polymers, the presented MALDI-TOF spectrum, Data files for the crystal structure as well as data...

This dataset contains the following data: fVec.csv: the csv-file with all hemispherical integrals for each spherical harmonics base, sky region and the two slopes...

In this study, synthesis and cleavage reactions catalysed by S-adenosyl-L-homocysteine hydrolases originating from different domains of life were investigated. The reactions...

Data for reproducibility of the numerical simulations of the research paper "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins".

Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding...

The incorporation of molecular machines into the backbone of porous framework structures will facilitate nano actuation, enhanced molecular transport, and other...

All primary data files of the journal article mentioned can be found here. The data is structured by the materials, electrodes, and models. The characterization data of each...

Kinetic parameter estimates for small laccase (SLAC) catalyzed oxidation of ABTS, investigated across the temperature range between 25 °C and 45°C. This dataset contains the...

Original data (Catalytic measurements, Characterization) of the journal article mentioned under related publications from the Dyballa group can be found here. See File...

This dataset contains raw and processed data corresponding to all the atomic force microscopy (AFM), scanning electron microscopy (SEM), polarization-modulation infrared...

Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for...

This data collection contains additional data related to Weirich et al.: "Discovery of new NSD2 non-histone substrates and design of a super-substrate". This includes Modelled...

This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication;...

Raw Data on the compressive strength measurements of concrete samples that have been evaluated as follows: The goal is to investigate the influence of different mixing...

All primary data files related to the publication. Procedures, reaction conditions and used analytical equipment is discussed in detail in the experimental section or the...

All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the...

GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the...