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1 to 10 of 70 Results
Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'
Mar 29, 2021 - Institute of Thermodynamics and Thermal Process Engineering
Sauer, Elmar; Gross, Joachim, 2021, "Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'", https://doi.org/10.18419/darus-1643, DaRUS, V1
This dataset contains simulation results in ASCII format accompanying the mentioned publication. The filename is structured in the following kind: Number of the figure in which the data is shown, method of simulation (TMMC Transition Matrix Monte Carlo, DFT Density Functional The...
Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
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...
Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
Sep 14, 2021 - Molecular Simulation
Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/darus-1752, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst...
Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
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...
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Jul 12, 2021 - Institute of Thermodynamics and Thermal Process Engineering
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...
Replication data of Lotsch group for: "Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework"
Jul 19, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF
Pütz, Alexander; Terban, Maxwell; Bette, Sebastian; Haase, Frederik; Dinnerbier, Robert; Lotsch, Bettina, 2023, "Replication data of Lotsch group for: "Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework"", https://doi.org/10.18419/darus-1416, DaRUS, V1, UNF:6:Nc2xf1elxS7bWyzCSRDfzg== [fileUNF]
Interactions between extended π-systems are often invoked as the main driving force for stacking and crystallization of 2D organic polymers. In covalent organic frameworks (COFs), the stacking strongly influences properties such as the accessibility of functional sites, pore geom...
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"
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"
Jul 27, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF
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...
Replication data of Lotsch group for: "Rational Design of Covalent Cobaloxime-Covalent Organic Framework Hybrids for Enhanced Photocatalytic Hydrogen Evolution"
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...
Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"
Mar 22, 2022 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-2325, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations including population analysis (Natural population analysis, Hirshfeld population analysis, CM5 population analysis). Additionally, the spreadsheet with the calc...
Replication data of Gießelmann/Bruckner group for: "Mechanisms and Intermediates in the True Liquid Crystal Templating Synthesis of Mesoporous Silica Materials"
Replication data of Gießelmann/Bruckner group for: "Mechanisms and Intermediates in the True Liquid Crystal Templating Synthesis of Mesoporous Silica Materials"
May 5, 2021 - SFB 1333 A4 - Bruckner group
Bruckner, Johanna R.; Beurer, Ann-Katrin, 2021, "Replication data of Gießelmann/Bruckner group for: "Mechanisms and Intermediates in the True Liquid Crystal Templating Synthesis of Mesoporous Silica Materials"", https://doi.org/10.18419/darus-1826, DaRUS, V1
All primary data files of measurements and processed data of the associated journal article can be found here. Raw data from physisorption measurements can be found in the dataset of the Traa group. The data is structured according to experiment type and the material investigated...
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