Auflistung 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 ... -
Soil water solutes reduce the critical micelle concentration of quaternary ammonium compounds
Mulder, Ines; Schmittdiel, Malte; Frei, Henning; Hofmann, Laura; Gerbig, Dennis; Siemens, Jan (2020) -
Tunneling control of chemical reactions: C-H insertion versus H-tunneling in tert-butylhydroxycarbene
Ley, David; Gerbig, Dennis; Schreiner, Peter R. (2013)Elusive tert-butylhydroxycarbene was generated in the gas phase via high-vacuum flash pyrolysis of tert-butylglyoxylic acid at 960 degrees C. The pyrolysis products were subsequently matrix isolated in solid Ar at 11 K and ... -
Tunnelling control of chemical reactions : the organic chemist´s perspective
Ley, David; Gerbig, Dennis; Schreiner, Peter R. (2012)Even though quantum mechanical tunnelling has been appearing recurrently mostly in theoretical studies that emphasize its decisive role for many chemical reactions, it still appears suspicious to most organic chemists. ... -
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 ...