1 to 10 of 276 Results
Jun 11, 2024 - Molecular Simulation
Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1
This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and dou... |
Jun 4, 2024 - MSCA MC-FMP-ECAT-894082
Singha Hazari, Arijit; Chandra, Shubhadeep; Song, Qian; Hunger, David; Neuman, Nicolas; van Slageren, Joris; Klemm, Elias; Sarkar, Biprajit; Kar, Sanjib, 2024, "Electrocatalytic proton reduction: Metal based fused diporphyrins with proton relays for efficient catalysis", https://doi.org/10.18419/darus-3360, DaRUS, V1
This project deals with the use of metal-based fused diporphyrins as electrocatalysts for HER reduction. The objectives of the proposed work are as follows: Synthesis of metal complexes (Cu, Ni) of substituted free base monoporphyrin derivatives bearing hydrophilic groups at the... |
Jun 4, 2024 - SFB 1333 A7 - Sottmann group, IPC
Abitaev, Karina; Qawasmi, Yaseen; Atanasova, Petia; Dargel, Carina; Hellweg, Thomas; Sottmann, Thomas, 2024, "Data for 'Adjustable polystyrene nanoparticle templates for the production of mesoporous foams and ZnO inverse opals'", https://doi.org/10.18419/darus-1318, DaRUS, V1, UNF:6:/IY2+trZ//ZuAD6JQ/aUHQ== [fileUNF]
All processed data files of the journal article "Adjustable polystyrene nanoparticle templates for the production of mesoporous foams and ZnO inverse opals" from the Sottmann group. |
Kousik, Shravan R., 2024, "Replication Data for: A Complementary Experimental and Theoretical Approach for Probing the Surface Functionalization of ZnO with Molecular Catalyst Linkers", https://doi.org/10.18419/darus-3840, DaRUS, V3
This dataset contains raw and processed data corresponding to all the atomic force microscopy (AFM), scanning electron microscopy (SEM), polarization-modulation infrared reflection absorption spectroscopy (PM-IRRAS), angle-resolved, and temperature-dependent X-ray photoelectron s... |
May 23, 2024 - Institute of Thermodynamics and Thermal Process Engineering
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi... |
May 15, 2024 - SFB 1333 A3 - Lotsch group, MPI-FKF
Stähler, Cosima; Grunenberg, Lars; Terban, Maxwell; Browne, Wesley; Doellerer, Daniel; Kathan, Michael; Etter, Martin; Lotsch, Bettina V.; Feringa, Ben; Krause, Simon, 2024, "Replication Data for: "Light-driven molecular motors embedded in covalent organic frameworks"", https://doi.org/10.18419/darus-3961, DaRUS, V1, UNF:6:oxtqmyas9B6JNfvm6edQXA== [fileUNF]
The incorporation of molecular machines into the backbone of porous framework structures will facilitate nano actuation, enhanced molecular transport, and other out-of-equilibrium host–guest phenomena in well-defined 3D solid materials. In this work, we detail the synthesis of a... |
May 13, 2024 - SFB 1333 A3 - Lotsch group, MPI-FKF
Endo, Kenichi; Raza, Asif; Yao, Liang; Van Gele, Samuel; Rodríguez-Camargo, Andrés; Vignolo-González, Hugo; Grunenberg, Lars; Lotsch, Bettina V., 2024, "Replication Data for: "Downsizing Porphyrin Covalent Organic Framework Particles Using Protected Precursors for Electrocatalytic CO2 Reduction"", https://doi.org/10.18419/darus-3958, DaRUS, V1
All primary data files of the journal article mentioned can be found here. The data is structured by the materials, electrodes, and models. The characterization data of each precursor and COF are located in the subfolders "Co(tapp)", "Co(ttpp)", "COF-A", "COF-T", "COF-367-Co", an... |
Apr 30, 2024 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Buchmeiser, Michael; Wang, Dongren; Schowner, Roman; Stöhr, Laura; Ziegler, Felix; Sen, Suman; Frey, Wolfgang, 2024, "Replication data of Buchmeiser group for: "Synthetic and Structural Peculiarities of Neutral and Cationic Molybdenum Imido and Tungsten Oxo Alkylidene Complexes Bearing Weakly Coordinating N-Heterocyclic Carbenes"", https://doi.org/10.18419/darus-4175, DaRUS, V1
All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Novel complexes were examined via nuclear magnetic resonance (NMR) spect... |
Apr 23, 2024 - Simulation input scripts to study Transport of Water In Soft confinemenT (TWIST)
Schlaich, Alexander, 2024, "Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials", https://doi.org/10.18419/darus-3966, DaRUS, V1
Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding simulation and analysis files to setup the simulation systems (SETUP), perform the GCMC/MD simulations (ISOTHER... |
Apr 11, 2024C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour
Dataverse collecting the simulation input scripts around the theoretical studies of the ANR funded project "Transport of Water In Soft confinemenT (TWIST)" |
