41 to 43 of 43 Results
May 4, 2021 - SFB 1333 B3 - Laschat group, IOC
Schädel, Nicole, 2021, "Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"", https://doi.org/10.18419/darus-1803, DaRUS, V1, UNF:6:5F+vcHTYWzP6WFxNfehFGQ== [fileUNF]
This dataset includes the calculated energy barriers of the C‐N‐C‐O bond rotation in dependency of the angle (Computational Results) as well as the NMR spectra of all investigated compounds (NMR data). |
Apr 29, 2021 - Molecular Simulation
Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t... |
Mar 20, 2020 - Molecular Simulation
Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'", https://doi.org/10.18419/darus-477, DaRUS, V2
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface... |