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1 to 4 of 4 Results
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...
Replication data of the Buchmeiser Group for "Macrocyclization of Dienes Under Confinement With Cationic Tungsten Imido/Oxo Alkylidene N-Heterocyclic Carbene Complexes"
Nov 10, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Ziegler, Felix; Bruckner, Johanna R.; Nowakowski, Michal; Bauer, Matthias; Probst, Patrick; Atwi, Boshra; Buchmeiser, Michael, 2023, "Replication data of the Buchmeiser Group for "Macrocyclization of Dienes Under Confinement With Cationic Tungsten Imido/Oxo Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3702, DaRUS, V1
This dataset includes proton nuclear magnetic resonance data from catalytic investigations, scanning electron microscopy images of the ordered mesoporous silica particles, gas adsorption data for the determination of porous diameter, as well as x-ray absorption spectroscopic data...
Replication Data for Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis
Oct 5, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Kundu, Koushani; Buchmeiser, Michael, 2023, "Replication Data for Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis", https://doi.org/10.18419/darus-3697, DaRUS, V1
The files include the NMR data of the novel complexes and cif files of the single crystal X-ray structure of selected structures. Experimental details could be found in the supporting information of the related paper
Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals
May 12, 2023 - Materials Design
Forslund, Axel; Jung, Jong Hyun; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals", https://doi.org/10.18419/darus-3339, DaRUS, V1
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B 107, 174309 (2023). This data set contains - the training sets (VAS...
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