1 to 10 of 121 Results
Apr 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Schuldt, Robin; Emmerling, Sebastian; Lotsch, Bettina; Kästner, Johannes; Gross, Joachim; Hansen, Niels, 2022, "Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'", https://doi.org/10.18419/darus-2308, DaRUS, V1, UNF:6:ifmtNZEZHi+MkSvB5rd1dw== [fileUNF]
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset... |
Jun 30, 2023 - PN 3-11
Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/darus-3390, DaRUS, V1
Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in h... |
Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/darus-488, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a... |
Sep 21, 2023 - Molecular Simulation
Kraus, Hamzeh; Högler, Marc; Hansen, Niels, 2023, "Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'", https://doi.org/10.18419/darus-3067, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are... |
Mar 9, 2022 - Molecular Simulation
Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/darus-2154, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimizati... |
Panyam, Pradeep Kumar Reddy; Atwi, Boshra; Ziegler, Felix; Frey, Wolfgang; Nowakowski, Michal; Bauer, Matthias; Buchmeiser, Michael, 2022, "Rh(I)/(III)-N-Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio- and Stereoselectivity in the Hydrosilylation of Alkynes", https://doi.org/10.18419/darus-2473, DaRUS, V1
Novel Rh(III) pentamethylcyclopentadienyl and Rh(I) complexes containing chelating N-heterocyclic carbenes have been prepared and used in the hydrosilylation of 1-alkynes. Selected catalysts were immobilized within the mesopores of SBA-15. The confinement effects either provided... |
Oct 24, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Musso, Janis; Gramm, Vincent; Stein, Sarjano; Frey, Wolfgang; Buchmeiser, Michael, 2023, "Replication data of the Buchmeiser group for: "Molybdenum Alkylidyne Silyloxy N-Heterocyclic Carbene Complexes - Highly Active Alkyne Metathesis Catalysts that can be Handled in Air"", https://doi.org/10.18419/darus-3267, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from the Buchmeiser group can be found here. The data consist of: *Processed (mestrenova) and unprocessed (fid-files) NMR spectra of novel compunds *NMR spectra f... |
Nov 10, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Ziegler, Felix; Bruckner, Johanna R.; Nowakowski, Michal; Bauer, Matthias; Probst, Patrick; Atwi, Boshra; Buchmeiser, Michael, 2023, "Replication data of the Buchmeiser Group for "Macrocyclization of Dienes Under Confinement With Cationic Tungsten Imido/Oxo Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3702, DaRUS, V1
This dataset includes proton nuclear magnetic resonance data from catalytic investigations, scanning electron microscopy images of the ordered mesoporous silica particles, gas adsorption data for the determination of porous diameter, as well as x-ray absorption spectroscopic data... |
Biswal, Bishnu P.; Vignolo-González, Hugo A.; Banerjee, Tanmay; Grunenberg, Lars; Savasci, Gökcen; Gottschling, Kerstin; Nuss, Jürgen; Ochsenfeld, Christian; Lotsch, Bettina V., 2023, "Replication data of Lotsch group for: "Sustained Solar H2 Evolution from a Thiazolo[5,4-d]thiazole-Bridged Covalent Organic Framework and Nickel-Thiolate Cluster in Water"", https://doi.org/10.18419/darus-1815, DaRUS, V2, UNF:6:POtENPQX785p3CSw5E5gcg== [fileUNF]
All primary data files of measurements and processed data of the journal article mentioned under related publications from Lotsch group can be found here. This dataset contains all data from analytical measurements including BET plots, elemental analysis, CO2 adsorption, crystal... |
Jul 19, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF
Gottschling, Kerstin; Savasci, Gökcen; Vignolo-González, Hugo A.; Schmidt, Sandra; Mauker, Philipp; Banerjee, Tanmay; Rovó, Petra; Ochsenfeld, Christian; Lotsch, Bettina V., 2023, "Replication data of Lotsch group for: "Rational Design of Covalent Cobaloxime-Covalent Organic Framework Hybrids for Enhanced Photocatalytic Hydrogen Evolution"", https://doi.org/10.18419/darus-1816, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from Lotsch group can be found here. This dataset contains all data from analytical measurements including Brunauer-Emmett-Teller (BET) analysis plots, NMR, FT-IR... |
