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GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NW...
Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure... -
Data for: Electronic Moment Tensor Potentials include both electronic and vib...
Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10,... -
Supporting Information: Notebooks, Solute Configurations and Solvation Free E...
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;... -
Experimental and computational data from MoS-ion deposition on graphene
XYZ structures and trajectories for MoS-ions and molecules modeling, as well as the molecular dynamics at the level of Density Functional Theory. -
Data for: Dynamically stabilized phases with full ab initio accuracy: Thermod...
Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108,... -
Data for: Thermodynamic properties on the homologous temperature scale from d...
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in... -
Data for: High-accuracy thermodynamic properties to the melting point from ab...
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:... -
Publication data for: "Experimental and Theoretical Study on the Role of Mono...
This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all... -
Replication Data for: Solvent Effects on Structure and Screening in Confined ...
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... -
Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine F...
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... -
Replication data of Kästner group for: "How Solid Surfaces Control Stability ...
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... -
Replication Data for: Strong impact of spin fluctuations on the antiphase bou...
Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi:... -
Replication data of Kästner group for: "Tethering chiral Rh diene complexes i...
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore,... -
Data for: Performance of two complementary machine-learned potentials in mode...
Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the... -
Supplementary material for 'Influence of Layer Slipping on Adsorption of Ligh...
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... -
Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Sol...
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... -
Publication data for: "Field evaporation and atom probe tomography of pure wa...
All primary data files and processed data of the journal article from Kästner group (DFT calculations). -
Publication data for: "Evaporation and Fragmentation of Organic Molecules in ...
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... -
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their ...
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. -
Publication data from the Simulation part for: "Charge Distribution in Cation...
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