64 datasets found

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:...

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...

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...

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 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. The input and output of each DFT calculation in one directory.

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.

This dataset contains several optimized structures, and single point calculations, of several transition metal complexes which contain different types of covalent metal-ligand...

This dataset contains all input files and selected key output files associated with the first-principles density functional theory (DFT) calculations conducted for the...

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...

Dataset of outputs produced by DFT and KMC simulation described in the associated paper. KMC data: Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb) Surface...

This repository contains the Kohn-Sham density functional theory (KS-DFT) and path-integral Monte-Carlo (PIMC) data used in the journal publication "The relevance of...

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudo-potentials, and plane...

Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper...

Accurately describing intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has resulted in numerous benchmark databases over the past...

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions...

XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory.

XYZ structures and trajectories for MoS-ions and molecules modeling, as well as the molecular dynamics at the level of Density Functional Theory.

Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure...