8 datasets found

This dataset contains the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...

In this dataset, one can find all the input files, and some key output files, for the first-principles density functional theory (DFT) calculations performed for the article...

Coordinate dataset and absolute energy (in a.u.), 3D structure for Density-functional theory (DFT) optimized complexes with selected distances (in Å) Conjunts de dades de...

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 the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...

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

Coordinate dataset and absolute energy (in a.u.), 3D structure for Density-functional theory (DFT) optimized complexes with selected distances (in Å) Conjunts de dades de...

In this dataset, one can find all the input files, and some key output files, for the first-principles density functional theory (DFT) calculations performed for the article...