151 to 160 of 169 Results
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. Furthermore each pore has two catalytic centers placed point-symmetr... |
Nov 22, 2024 - Estes Group
Maier, Sarah Eleonore, 2024, "Data for Comparison of the Catalytic Activity of Surface-Immobilized Copper Complexes with Phosphonate Anchoring Groups for Atom-Transfer Radical Cyclizations and Additions", https://doi.org/10.18419/DARUS-3770, DaRUS, V1
This file contains the NMR- and UV/Vis data relevant to the publication given in the title. This data was produced in the course of our work on alumina immobilized Cu catalysts for the ATRA and ATRC reactions of halogenated organic substrates and gives proof of the reaction products and the catalyst structures both on the surface and in homogeneous... |
Nov 6, 2024 - SFB 1244 "Adaptive skins and structures for the built environment of tomorrow"
Weber, Simon Oskar; Fang, Yuan; Rüdisser, Daniel; Leistner, Philip, 2024, "Replication Data for: "LiDICS: A Light Dynamics Interface for Multi-domain Simulation based on the FMI-Standard"", https://doi.org/10.18419/DARUS-4107, DaRUS, V4, UNF:6:ns7lV/go0N+G3Sp7XbQHaA== [fileUNF]
This dataset contains the following data: fVec.csv: the csv-file with all hemispherical integrals for each spherical harmonics base, sky region and the two slopes SensorPosition.csv: the csv-file with the positions and directions of the illuminance sensors on the workplane and eye level in the world coordinate system dfRaw.csv: the csv-file with al... |
Dec 2, 2024 - Estes Group
Bunjaku, Osman; Florenski, Jan; Wischnat, Jonathan; Klemm, Elias; Safonova, Olga V.; van Slageren, Joris, 2024, "Data for: "Understanding the Reducibility of CeO2 Catalyst Surfaces by Proton-Electron Transfer from CpCr(CO)3H"", https://doi.org/10.18419/DARUS-3612, DaRUS, V1
This file contains titration results as well as IR, EPR, XRD, and XAS data of the reduced cerium oxide samples synthesized in the publication in the title. File structure is given in the accompanying readme files. |
Jan 16, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Högler, Marc; Kobayashi, Takeshi; Kraus, Hamzeh; Atwi, Boshra; Buchmeiser, Michael; Fyta, Maria; Hansen, Niels, 2025, "Supplementary material for "Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis"", https://doi.org/10.18419/DARUS-4063, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication as well as GC-MS and NMR data. We recommend viewing the data by choosing the option "tree". |
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 mixture of both, each with benzene as solute. Both pore-sizes are func... |
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 the two phase, bulk and pore systems. |
Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/DARUS-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF]
This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on an atomistic level. For more detailed information please review the re... |
Apr 3, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Högler, Marc; Hansen, Niels, 2025, "Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"", https://doi.org/10.18419/DARUS-4537, DaRUS, V1
This dataset contains simulation input files, topologies and coordinate files in GROMACS format accompanying the mentioned publication. With the provided Jupyter notebooks the data can be visualized and also used for further analysis. We recommend viewing the data by choosing the option "tree". |
Feb 14, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Spera, Marcelle; Darouich, Samir; Pleiss, Jürgen; Hansen, Niels, 2025, "Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"", https://doi.org/10.18419/DARUS-4483, DaRUS, V1
This dataset contains force field files in GROMACS format accompanying the mentioned publication. The topology file is given for one specific composition and can be adapted by changing the number of molecules in the '[ molecules ]' block. The numerical data of all calculated thermophysical properties is provided in the XML-based IUPAC standard for... |
