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Data Generation: Simulation

41 to 50 of 153 Results

Numerical investigation results of 3D porous structures using stochastic reconstruction algorithm Sep 6, 2023 - Publication: Development of stochastically reconstructed 3D porous media micromodels using additive manufacturing: numerical and experimental validation Lee, Dongwon; Ruf, Matthias; Yiotis, Andreas; Steeb, Holger, 2023, "Numerical investigation results of 3D porous structures using stochastic reconstruction algorithm", https://doi.org/10.18419/darus-3244, DaRUS, V1 This dataset contains the outcomes of conducted numerical simulations, rooted in designs generated using a stochastic algorithm devised by Quiblie (1984), Adler et al. (1990), and Hyman et al. (2014). Moreover, the investigation employed Lattice Boltzmann simulation, as used in p...
Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes" Sep 6, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Elser, Iris; Schowner, Roman; Stöhr, Laura; Herz, Katharina; Benedikter, Mathis; Sen, Suman; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2023, "Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3685, 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...
Dataset: Single Heat Pump Simulation - Prepared "Learn Params", 100 Data Points Sep 6, 2023 - Surrogate models for groundwater flow simulations Pelzer, Julia, 2023, "Dataset: Single Heat Pump Simulation - Prepared "Learn Params", 100 Data Points", https://doi.org/10.18419/darus-3653, DaRUS, V1 This data set serves as training data for modelling the temperature field emanating from a groundwater heat pump. It is simulated with Pflotran, preprocessed with python and saved in pt-format. It contains 100 data points, each consisting of one simulation run after 5 years - so...
Dataset: Two Heat Pumps Simulation - Raw, 1000 Data Points Sep 6, 2023 - Surrogate models for groundwater flow simulations Pelzer, Julia, 2023, "Dataset: Two Heat Pumps Simulation - Raw, 1000 Data Points", https://doi.org/10.18419/darus-3652, DaRUS, V1 This data set serves as training data for modelling the temperature field emanating from two groundwater heat pumps (one fixed, one randomly placed). It is simulated with Pflotran and saved in h5 format. It contains 1000 data points, each consisting of one simulation run until a...
Dataset: Two Heat Pumps Simulation - Raw, 100 Data Points Sep 6, 2023 - Surrogate models for groundwater flow simulations Pelzer, Julia, 2023, "Dataset: Two Heat Pumps Simulation - Raw, 100 Data Points", https://doi.org/10.18419/darus-3651, DaRUS, V1 This data set serves as training data for modelling the temperature field emanating from two groundwater heat pumps (one fixed, one randomly placed). It is simulated with Pflotran and saved in h5 format. It contains 100 data points, each consisting of one simulation run until a n...
Dataset: Single Heat Pump Simulation - Raw, 1000 Data Points Sep 6, 2023 - Surrogate models for groundwater flow simulations Pelzer, Julia, 2023, "Dataset: Single Heat Pump Simulation - Raw, 1000 Data Points", https://doi.org/10.18419/darus-3650, DaRUS, V1 This data set serves as training data for modelling the temperature field emanating from a groundwater heat pump. It is simulated with Pflotran and saved in h5 format. It contains 1000 data points, each consisting of one simulation run until a near steady state is reached. Each d...
Dataset: Single Heat Pump Simulation - Raw, 100 Data Points Sep 6, 2023 - Surrogate models for groundwater flow simulations Pelzer, Julia, 2023, "Dataset: Single Heat Pump Simulation - Raw, 100 Data Points", https://doi.org/10.18419/darus-3649, DaRUS, V1 This data set serves as training data for modelling the temperature field emanating from a groundwater heat pump. It is simulated with Pflotran and saved in h5 format. It contains 100 data points, each consisting of one simulation run until a near steady state is reached. Each da...
Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory" Aug 24, 2023 - SFB 1333 C4 - Kästner group, ITheoC Hückmann, Lukas; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"", https://doi.org/10.18419/darus-3669, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files are named according to the nomenclature in the publication. Furthermore, the dataset includes a README fi...
Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules" Aug 11, 2023 - SFB 1333 C4 - Kästner group, ITheoC Gugeler, Katrin; Kästner, Johannes, 2023, "Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"", https://doi.org/10.18419/darus-3310, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the public...
Supplementary material for 'Towards a structural identification of metastable molecular conformations' Aug 9, 2023 - Institute for Theoretical Physics IV Speck, Thomas; Lemcke, Simon; Wand, Michael; Appeldorn, Jörn H., 2023, "Supplementary material for 'Towards a structural identification of metastable molecular conformations'", https://doi.org/10.18419/darus-3333, DaRUS, V2 This dataset contains simulation input files for GROMACS (topologies, index, simulation parameters, starting frames, run script) to be able to reproduce the data in the mentioned publication. The generated simulation trajectories are given and some processed data: The end-to-end...

Numerical investigation results of 3D porous structures using stochastic reconstruction algorithm

Sep 6, 2023 - Publication: Development of stochastically reconstructed 3D porous media micromodels using additive manufacturing: numerical and experimental validation

Lee, Dongwon; Ruf, Matthias; Yiotis, Andreas; Steeb, Holger, 2023, "Numerical investigation results of 3D porous structures using stochastic reconstruction algorithm", https://doi.org/10.18419/darus-3244, DaRUS, V1

This dataset contains the outcomes of conducted numerical simulations, rooted in designs generated using a stochastic algorithm devised by Quiblie (1984), Adler et al. (1990), and Hyman et al. (2014). Moreover, the investigation employed Lattice Boltzmann simulation, as used in p...

Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"

Sep 6, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Elser, Iris; Schowner, Roman; Stöhr, Laura; Herz, Katharina; Benedikter, Mathis; Sen, Suman; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2023, "Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3685, 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...

Dataset: Single Heat Pump Simulation - Prepared "Learn Params", 100 Data Points

Sep 6, 2023 - Surrogate models for groundwater flow simulations

Pelzer, Julia, 2023, "Dataset: Single Heat Pump Simulation - Prepared "Learn Params", 100 Data Points", https://doi.org/10.18419/darus-3653, DaRUS, V1

This data set serves as training data for modelling the temperature field emanating from a groundwater heat pump. It is simulated with Pflotran, preprocessed with python and saved in pt-format. It contains 100 data points, each consisting of one simulation run after 5 years - so...

Dataset: Two Heat Pumps Simulation - Raw, 1000 Data Points

Sep 6, 2023 - Surrogate models for groundwater flow simulations

Pelzer, Julia, 2023, "Dataset: Two Heat Pumps Simulation - Raw, 1000 Data Points", https://doi.org/10.18419/darus-3652, DaRUS, V1

This data set serves as training data for modelling the temperature field emanating from two groundwater heat pumps (one fixed, one randomly placed). It is simulated with Pflotran and saved in h5 format. It contains 1000 data points, each consisting of one simulation run until a...

Dataset: Two Heat Pumps Simulation - Raw, 100 Data Points

Sep 6, 2023 - Surrogate models for groundwater flow simulations

Pelzer, Julia, 2023, "Dataset: Two Heat Pumps Simulation - Raw, 100 Data Points", https://doi.org/10.18419/darus-3651, DaRUS, V1

This data set serves as training data for modelling the temperature field emanating from two groundwater heat pumps (one fixed, one randomly placed). It is simulated with Pflotran and saved in h5 format. It contains 100 data points, each consisting of one simulation run until a n...

Dataset: Single Heat Pump Simulation - Raw, 1000 Data Points

Sep 6, 2023 - Surrogate models for groundwater flow simulations

Pelzer, Julia, 2023, "Dataset: Single Heat Pump Simulation - Raw, 1000 Data Points", https://doi.org/10.18419/darus-3650, DaRUS, V1

This data set serves as training data for modelling the temperature field emanating from a groundwater heat pump. It is simulated with Pflotran and saved in h5 format. It contains 1000 data points, each consisting of one simulation run until a near steady state is reached. Each d...

Dataset: Single Heat Pump Simulation - Raw, 100 Data Points

Sep 6, 2023 - Surrogate models for groundwater flow simulations

Pelzer, Julia, 2023, "Dataset: Single Heat Pump Simulation - Raw, 100 Data Points", https://doi.org/10.18419/darus-3649, DaRUS, V1

This data set serves as training data for modelling the temperature field emanating from a groundwater heat pump. It is simulated with Pflotran and saved in h5 format. It contains 100 data points, each consisting of one simulation run until a near steady state is reached. Each da...

Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"

Aug 24, 2023 - SFB 1333 C4 - Kästner group, ITheoC

Hückmann, Lukas; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"", https://doi.org/10.18419/darus-3669, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files are named according to the nomenclature in the publication. Furthermore, the dataset includes a README fi...

Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"

Aug 11, 2023 - SFB 1333 C4 - Kästner group, ITheoC

Gugeler, Katrin; Kästner, Johannes, 2023, "Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"", https://doi.org/10.18419/darus-3310, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the public...

Supplementary material for 'Towards a structural identification of metastable molecular conformations'

Aug 9, 2023 - Institute for Theoretical Physics IV

Speck, Thomas; Lemcke, Simon; Wand, Michael; Appeldorn, Jörn H., 2023, "Supplementary material for 'Towards a structural identification of metastable molecular conformations'", https://doi.org/10.18419/darus-3333, DaRUS, V2

This dataset contains simulation input files for GROMACS (topologies, index, simulation parameters, starting frames, run script) to be able to reproduce the data in the mentioned publication. The generated simulation trajectories are given and some processed data: The end-to-end...

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