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Funding Information Agency: DFG Funding Information Agency: European Commission

1 to 10 of 32 Results

Data for: The silicon vacancy centers in SiC: determination of intrinsic spin dynamics for integrated quantum photonics May 29, 2024 - 3rd Physics Institute Liu, Di, 2024, "Data for: The silicon vacancy centers in SiC: determination of intrinsic spin dynamics for integrated quantum photonics", https://doi.org/10.18419/darus-4226, DaRUS, V1, UNF:6:T9zmgDKrhoWAtKZh6Xavew== [fileUNF] Datasets are for reproducing the measured data points and simulated/calculated theory curves in the figures depicted in the main text and supplement. The abbreviations in the datasets correspond to the figure captions in the journal version to be published. The respective subpane...
Replication Data for: "Light-driven molecular motors embedded in covalent organic frameworks" 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...
GALÆXI Verification: Convergence Tests May 3, 2024 - Supplementary Data: GALÆXI Paper Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Verification: Convergence Tests", https://doi.org/10.18419/darus-4155, DaRUS, V1, UNF:6:vL1WFzY+Nmd1P5y9jFLWLg== [fileUNF] This Dataset contains the setup and the results of the convergence tests which are reported in the GALÆXI Paper (Section 5.1). The results are contained in the file results.txt. The used case is based on the method of manufactured solution. The detailed formulation is specified i...
GALÆXI Validation: Taylor-Green Vortex May 3, 2024 - Supplementary Data: GALÆXI Paper Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Validation: Taylor-Green Vortex", https://doi.org/10.18419/darus-4139, DaRUS, V1, UNF:6:Q71FGjHTEHnKVAq/VkFpXA== [fileUNF] This Dataset contains the test case definition and reference data for the Taylor-Green Vortex (TGV) test case which builds the validation test case in the GALÆXI Paper (Section 5). Incompressible TGV (Ma=0.1) according to (Link): J. DeBonis, Solutions of the Taylor–Green vortex p...
GALÆXI Scaling May 3, 2024 - Supplementary Data: GALÆXI Paper Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Scaling", https://doi.org/10.18419/darus-4140, DaRUS, V1, UNF:6:q8ZbcGhBxtm6VlmuTlqskA== [fileUNF] This Dataset contains the results of the scaling test cases of the GALÆXI Paper (Section 4). The scaling behavior is evaluated using simulations with resolutions ranging from 16384 up to 8.6x109 degrees of freedom using up to 1024 GPUs on JUWELS booster. The provided results cont...
GALÆXI Application: NASA Rotor 37 May 3, 2024 - Supplementary Data: GALÆXI Paper Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Application: NASA Rotor 37", https://doi.org/10.18419/darus-4138, DaRUS, V1 This Dataset contains the setup data for the NASA Rotor 37 test case which corresponds to the application section in the GALÆXI Paper (Section 6). Reference (Link): L. Reid, R. D. Moore, Design and overall performance of four highly loaded, high speed inlet stages for an advanced...
HPLC raw data related to Koeppl et al.: Structure, function and substrate preferences of archaeal S-adenosyl-L-homocysteine hydrolases Mar 28, 2024 - Institute of Biochemistry and Technical Biochemistry Koeppl, Lars-Hendrik, 2024, "HPLC raw data related to Koeppl et al.: Structure, function and substrate preferences of archaeal S-adenosyl-L-homocysteine hydrolases", https://doi.org/10.18419/darus-4052, DaRUS, V1, UNF:6:WOWb9VZ7dRJmQmW8TZ5lMg== [fileUNF] In this study, synthesis and cleavage reactions catalysed by S-adenosyl-L-homocysteine hydrolases originating from different domains of life were investigated. The reactions were studied using S-adenosyl-L-homocysteine or S-inosyl-L-homocysteine as substrate for the cleavage reac...
Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom Mar 8, 2024 - Materials Design Srinivasan, Prashanth; Demuriya, David; Grabowski, Blazej; Shapeev, Alexander, 2024, "Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom", https://doi.org/10.18419/darus-3891, DaRUS, V1 Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). doi:10.1038/s41524-024-01222-9 The dataset contains three folders: Data for the four figure...
Code and benchmark for NPCS, a Native Provenance Computation for SPARQL Feb 21, 2024 - Analytic Computing Asma, Zubaria; Hernández, Daniel; Galárraga, Luis; Flouris, Giorgos; Fundulaki, Irini; Hose, Katja, 2024, "Code and benchmark for NPCS, a Native Provenance Computation for SPARQL", https://doi.org/10.18419/darus-3973, DaRUS, V1 Code for the implementation and benchmark of NPCS, a Native Provenance Computation for SPARQL. The code in this dataset includes the implementation of the NPCS system, which is a middleware for SPARQL endpoints that rewrites queries to queries that annotate answers with provenanc...
Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Dec 14, 2023 - Materials Design Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/darus-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF] Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentia...

Data for: The silicon vacancy centers in SiC: determination of intrinsic spin dynamics for integrated quantum photonics

May 29, 2024 - 3rd Physics Institute

Liu, Di, 2024, "Data for: The silicon vacancy centers in SiC: determination of intrinsic spin dynamics for integrated quantum photonics", https://doi.org/10.18419/darus-4226, DaRUS, V1, UNF:6:T9zmgDKrhoWAtKZh6Xavew== [fileUNF]

Datasets are for reproducing the measured data points and simulated/calculated theory curves in the figures depicted in the main text and supplement. The abbreviations in the datasets correspond to the figure captions in the journal version to be published. The respective subpane...

Replication Data for: "Light-driven molecular motors embedded in covalent organic frameworks"

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...

GALÆXI Verification: Convergence Tests

May 3, 2024 - Supplementary Data: GALÆXI Paper

Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Verification: Convergence Tests", https://doi.org/10.18419/darus-4155, DaRUS, V1, UNF:6:vL1WFzY+Nmd1P5y9jFLWLg== [fileUNF]

This Dataset contains the setup and the results of the convergence tests which are reported in the GALÆXI Paper (Section 5.1). The results are contained in the file results.txt. The used case is based on the method of manufactured solution. The detailed formulation is specified i...

GALÆXI Validation: Taylor-Green Vortex

May 3, 2024 - Supplementary Data: GALÆXI Paper

Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Validation: Taylor-Green Vortex", https://doi.org/10.18419/darus-4139, DaRUS, V1, UNF:6:Q71FGjHTEHnKVAq/VkFpXA== [fileUNF]

This Dataset contains the test case definition and reference data for the Taylor-Green Vortex (TGV) test case which builds the validation test case in the GALÆXI Paper (Section 5). Incompressible TGV (Ma=0.1) according to (Link): J. DeBonis, Solutions of the Taylor–Green vortex p...

GALÆXI Scaling

May 3, 2024 - Supplementary Data: GALÆXI Paper

Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Scaling", https://doi.org/10.18419/darus-4140, DaRUS, V1, UNF:6:q8ZbcGhBxtm6VlmuTlqskA== [fileUNF]

This Dataset contains the results of the scaling test cases of the GALÆXI Paper (Section 4). The scaling behavior is evaluated using simulations with resolutions ranging from 16384 up to 8.6x109 degrees of freedom using up to 1024 GPUs on JUWELS booster. The provided results cont...

GALÆXI Application: NASA Rotor 37

May 3, 2024 - Supplementary Data: GALÆXI Paper

Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Application: NASA Rotor 37", https://doi.org/10.18419/darus-4138, DaRUS, V1

This Dataset contains the setup data for the NASA Rotor 37 test case which corresponds to the application section in the GALÆXI Paper (Section 6). Reference (Link): L. Reid, R. D. Moore, Design and overall performance of four highly loaded, high speed inlet stages for an advanced...

HPLC raw data related to Koeppl et al.: Structure, function and substrate preferences of archaeal S-adenosyl-L-homocysteine hydrolases

Mar 28, 2024 - Institute of Biochemistry and Technical Biochemistry

Koeppl, Lars-Hendrik, 2024, "HPLC raw data related to Koeppl et al.: Structure, function and substrate preferences of archaeal S-adenosyl-L-homocysteine hydrolases", https://doi.org/10.18419/darus-4052, DaRUS, V1, UNF:6:WOWb9VZ7dRJmQmW8TZ5lMg== [fileUNF]

In this study, synthesis and cleavage reactions catalysed by S-adenosyl-L-homocysteine hydrolases originating from different domains of life were investigated. The reactions were studied using S-adenosyl-L-homocysteine or S-inosyl-L-homocysteine as substrate for the cleavage reac...

Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom

Mar 8, 2024 - Materials Design

Srinivasan, Prashanth; Demuriya, David; Grabowski, Blazej; Shapeev, Alexander, 2024, "Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom", https://doi.org/10.18419/darus-3891, DaRUS, V1

Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). doi:10.1038/s41524-024-01222-9 The dataset contains three folders: Data for the four figure...

Code and benchmark for NPCS, a Native Provenance Computation for SPARQL

Feb 21, 2024 - Analytic Computing

Asma, Zubaria; Hernández, Daniel; Galárraga, Luis; Flouris, Giorgos; Fundulaki, Irini; Hose, Katja, 2024, "Code and benchmark for NPCS, a Native Provenance Computation for SPARQL", https://doi.org/10.18419/darus-3973, DaRUS, V1

Code for the implementation and benchmark of NPCS, a Native Provenance Computation for SPARQL. The code in this dataset includes the implementation of the NPCS system, which is a middleware for SPARQL endpoints that rewrites queries to queries that annotate answers with provenanc...

Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Dec 14, 2023 - Materials Design

Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/darus-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF]

Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentia...

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