211 datasets found

Structural and QC data for all compounds described in the manuscript "Structure, covalency, and paramagnetism of homoleptic actinide and lanthanide amidinate complex"

Experimental and computational data supporting the publication "Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters", published October 2024 in ACS Central Science:...

Retrained Models and Scripts for Aluminum at 298K and 933K Authors - Fiedler, Lenz (HZDR/CASUS) - Cangi, Attila (HZDR/CASUS) Affiliations: HZDR - Helmholtz-Zentrum...

The bidentate ligand 3-(pyrid-2-yl)-1,2,4,5-tetrazines (TzPy) coordinates in the complex [CyRuCl(TzPy)]PF6 [1]+ (Cy =.eta.6-p-cymene). The DFT data, NMR, Kinetics,...

In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for...

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...

This document describes the fruitful collaboration of Dr. Volker Deringer from the University of Cambridge, UK, and Dr. Miguel Caro, from the Aalto University, Finland, which...

All input files for the DFT-MD simulations of aluminum at the densities and temperatures as in the paper. The coordinates of the snapshots from DFT-MD. The input files and...

NMR-spectra of the pure title compound and its complexes with La(III), Sm(III), and Eu(III) at different metal-to-ligand ratios as well as pD values. TRLFS spectra of the title...

The electronic and magnetic properties of ferrous iron in the substituted iron phthalocyanine, FePcOAr, exhibiting a true square-planar molecular environment, are investigated....