Auflistung JLUdata nach Autor "Gerbig, Dennis"
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Data and Code for "Designing the Next Better Catalyst Utilizing Machine Learning with a Key-Intermediate Graph: Differentiating a Methyl from an Ethyl Group"
Pereira, Oliver; Ruth, Marcel (2023-11-15)# Dataset and Scripts Overview ## General Overview This dataset includes a series of Python scripts and Jupyter notebooks that are primarily focused on the analysis, modeling, and visualization of chemical data. The ... -
Data and Code for "Machine Learning for Bridging the Gap between Density Functional Theory and Coupled Cluster Energies"
Ruth, Marcel (2023-02-02)The datasets, models, and scripts were created to achieve an accurate prediction of the increment of single-point energies between density functional theory (DFT) and wavefunction-based methods, which led to our submitted ... -
Preparation and spectroscopic identification of the cyclic carbon dioxide dimer 1,2-dioxetanedione
Gerbig, Dennis (2023-06-19)Matrix isolation spectra as ASCII data point files in simple xy-format. Files can be opened and plotted by any combination of text editor and plotting program, respectively. Spectra were recorded on a Bruker Invenio R ... -
X-ray diffraction data for "Breaking the Symmetry of a Meso Compound by Isotopic Substitution: Synthesis and Stereochemical Assignment of Monodeuterated cis-Perhydroazulene"
Saito, Fumito; Becker, Jonathan; Schreiner, Peter R. (2020-12-11)Raw X-ray diffraction images for the publication F. Saito, D. Gerbig, J. Becker, P. R. Schreiner, Org. Lett. 2021, 23, 1, 113–117 ( https://pubs.acs.org/doi/full/10.1021/acs.orglett.0c03795 ) File format is the Bruker sfrm ...