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DFT Optimised coordinates to the publication "Manipulating Electron Transfer ... Dataset
The manuscript deals with the influence of different substituents of guanidine quinoline ligands on the electron transfer properties of the corresponding Cu(I) and Cu(II)... -
Experimental Data to the publication "Understanding Structure-Activity Relati... Dataset
NMR spectroscopic data, GPC data, DSC data and Raman spectroscopic data for the ring-opening polymerisation of lactide and depolymerisation of polylactide of a series of non... -
Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Select... Dataset
This paper addresses the synthesis of macrocyclic molecules by a spatial confinement effect in SBA-15. Various aspects such as concentration dependence, substrate size and... -
Data from "Extremely Small Twist Elastic Constants in Lyotropic Nematic Liqui... Dataset
Depolarized dynamic light scattering (DDLS) data, fit routine & fitting results -
Supplementary material for 'Computational study of confinement effects in mol... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six... -
Supplementary material for 'Olefin metathesis in confined geometries: a biomi... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two... -
Replication Data for: "Better Performance in C2‑Conversion to Aromatics by Op... Dataset
Original data (Catalytic measurements, Characterization) of the journal article mentioned under related publications from the Dyballa group can be found here. See File... -
Replication data for: "Comparative study of lattice parameter and pore size o... Dataset
All primary data files of measurements and processed data of the journal article "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials... -
Data for: Influence of the Synthesis Protocol on the Catalytic Performance of... Dataset
This dataset encludes all gas chromatography (GC), 27Al magic angle spinning nuclear magnetic resonance spectroscopy (27Al MAS NMR), x-ray diffraction (XRD), CO2 physisorption,... -
From raw data to kinetic parameters: an EnzymeML-based workflow for reproduci... Dataset
Master thesis in the form of a JupyterBook with the title: "From raw data to kinetic parameters: an EnzymeML-based workflow for reproducible enzyme kinetics" JupyterBook can be... -
NGS data related to Adam et al.: On the accuracy of the epigenetic copy machi... Dataset
Expression and purification of DNMT1 for biochemical work Full length murine DNMT1 (UniProtKB P13864) was overexpressed and purified as described (Adam, et al. 2020) using the... -
Scripts for "Assessing the validity of NMR relaxation rates obtained from coa... Dataset
Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two... -
Replication data of Dyballa group for: "Determination of Accessibility and Sp... Dataset
Solid-state NMR data of the journal article mentioned under related publications from the Dyballa group can be found here. Data from collaborating groups (A2, A4, B3, C4) can be... -
Pre-trained and fine-tuned ANI models for: Transfer learning for chemically a... Dataset
Pre-trained and fine-tuned ANI models using the Gaussian Moments Neural Network (GM-NN) approach. Code for GM-NN implemented within the Tensorflow framework, including the... -
Data of B3 group for: "Determination of Accessibility and Spatial Distributio... Dataset
In this dataset HPLC (high performance liquid chromatography) chromatograms of the products of the rhodium-catalyzed 1,2-addition and NMR spectra of all prepared catalysts and... -
Additional data related to Khella et al.: The T1150A cancer mutant of the pro... Dataset
This data collection contains additional data related to Khellaet al.: "The T1150A cancer mutant of the protein lysine methyltransferase NSD2 can introduce H3K36... -
QSDB - a graphical Quorum Sensing Database: VANTED add-on source code Dataset
The add-on had been designed for the VANTED framework and used to create QSDB Database's collection of clickable networks. Each network is laid out according to SBGN standards,... -
Data for: High-accuracy thermodynamic properties to the melting point from ab... Dataset
Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI:... -
Molecular simulation scripts for slit nanopores Dataset
GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration... -
Molecular simulation scripts for bulk solutions Dataset
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script...
