409 datasets found

This dataset contains the database of soot filaments extracted from PIV (Mie scattering) measurements. The database is one subclass utilised in the generation of synthetic...

This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen absorption in C14 (hexagonal) and C15 (cubic)...

Unstretched laminar flame speeds (sL0) of hydrogen-air and ammonia/hydrogen-air flames Each file contains a table with the raw flame speed data presented in the paper T....

All primary data files of measurements and processed data of the journal article mentioned under related publications from Estes group can be found here. The data is structured...

Data for the Publication Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study The dataset contains the DFT data (VASP OUTCARs)...

Results from hydrodynamic density functional theory and non-equilibrium molecular dynamics simulations (created with LAMMPS) for the mass transfer through vapor-liquid...

The data that support the findings of the article "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage". The...

Transition metal complexes, particularly copper hydrides, play an important role in various catalytic processes and molecular inorganic chemistry. This study employs synchrotron...

All primary data files associated with this publication, experimental procedures, reaction conditions and used analytical equipment can be found in detail in the experimental...

In this study the combined theoretical and experimental approach Zr-UiO-67-MOFs with ortho-N-acylproline-functionalized biphenyl-dicarboxylate linkers were prepared and compared...

This archive for reproducibility contains the datasets used to train the models, a small script to read the datasets, and the finest model. More information can be found in the...

All primary and processed data of the journal article can be found here. The data is structured according to analytical techniques. The material measured is described in a file...

Files and structures for performing all-atom molecular dynamics simulations of UiO-67 and UiO-67-based structures filled with Methanol and reactant and product molecules.

This dataset includes the NMR (1H, 19F and 13C) of the novel catalysts used in this article, the single crystal X-ray structure of a catalyst, and the proton NMR of the polymers.

NMR data for the complex 3[BArF4] from the paper as well as a cross metathesis product are reported, as this was our share of the paper. all data are deposited as csv and...

Here we provide access to the images used in our paper "Traversing Dual Realities: Investigating Techniques for Transitioning 3D Objects between Desktop and Augmented Reality...

A Et2AlCl-promoted sequential cycloaddition / conjugate hydrogenation of cyclopentadiene and 4-isopropyl-3-(3-phenylpropioloyl)oxazolidin-2-one resulting in the clean formation...

Files and structures for performing and analysing coarse-grained molecular dynamics simulations of solvent diffusion through nanoporous carbon materials.

This dataset contains the necessary code for using our spray segmentation model used in the paper, ML-based semantic segmentation for quantitative spray atomization description....

In this dataset, all simulation data are listed. That includes all geometry optimizations and preceding CREST calculations for the first monomer along the mechanism described in...