61 datasets found

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

This dataset contains all data generated during the study titled "Fischer-Tropsch Catalysis of Fe13 Nanoclusters on SiO2 Surfaces in Outer Space: A Quantum Mechanical Study." It...

All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. Gaussian, 16 Revision B.01

All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory.

All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.

All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per...

All primary data files and processed data of the journal article from Kästner group (DFT calculations).

All primary data files and processed data of the journal article. DFT calculations to the fragmentation of glucose cations to explain the peaks in the APT mass spectrum. Glucose...

This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter...

Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in...

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore,...

In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files...

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and solid-state NMR calculations. The folders with the...

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;...

This is the repository holding the data and python scripts we used for creating the corresponding figures in the publication. Tabular files include the ion and solvent (for...

This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT...

Data for reproducibility of the numerical simulations of the research paper: Grassmann Extrapolation for Accelerating Geometry Optimization More information can be found in the...

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

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...

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...