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Author Affiliation: University of Stuttgart Publication Year: 2023 Subject: Chemistry

1 to 8 of 8 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 "Lewis Pair Polymerization of Epoxides via Zwitterionic Species as a Route to High‐Molar‐Mass Polyethers" Jul 27, 2023 - SFB 1333 - Naumann group, IPOC-MSF Walther, Patrick; Krauß, Annabelle; Naumann, Stefan, 2023, "Data for "Lewis Pair Polymerization of Epoxides via Zwitterionic Species as a Route to High‐Molar‐Mass Polyethers"", https://doi.org/10.18419/darus-1817, DaRUS, V1 A dual catalytic setup based on N‐heterocyclic olefins (NHOs) and magnesium bis(hexamethyldisilazide) (Mg(HMDS)2) was used to prepare poly(propylene oxide) with a molar mass (Mn) >500 000 g mol-1, in some cases even >106 g mol-1, as determined by GPC/light scattering. This is ach...
Replication data for: "Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity" Jul 19, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF Emmerling, Sebastian; Ziegler, Felix; Fischer, Felix R.; Schoch, Roland; Bauer, Matthias; Plietker, Bernd; Buchmeiser, Michael; Lotsch, Bettina, 2023, "Replication data for: "Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity"", https://doi.org/10.18419/darus-2729, DaRUS, V1 Covalent organic frameworks (COFs) offer vast structural and chemical diversity enabling a wide and growing range of applications. While COFs are well-established as heterogeneous catalysts, so far, their high and ordered porosity has scarcely been utilized to its full potential...
Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs" Jul 19, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF Emmerling, Sebastian; Schuldt, Robin; Bette, Sebastian; Yao, Liang; Dinnebier, Robert; Kästner, Johannes; Lotsch, Bettina, 2023, "Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs"", https://doi.org/10.18419/darus-2728, DaRUS, V1 ABSTRACT: Covalent organic frameworks (COFs) with a pore size beyond 5 nm are still rarely seen in this emerging field. Besides obvious complications like the elaborated synthesis of large linkers with sufficient solubility, more subtle challenges regarding large-pore COF synthes...
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...
Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Jan 11, 2023 - Materials Design Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/darus-3239, DaRUS, V1 Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low mom...

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 "Lewis Pair Polymerization of Epoxides via Zwitterionic Species as a Route to High‐Molar‐Mass Polyethers"

Jul 27, 2023 - SFB 1333 - Naumann group, IPOC-MSF

Walther, Patrick; Krauß, Annabelle; Naumann, Stefan, 2023, "Data for "Lewis Pair Polymerization of Epoxides via Zwitterionic Species as a Route to High‐Molar‐Mass Polyethers"", https://doi.org/10.18419/darus-1817, DaRUS, V1

A dual catalytic setup based on N‐heterocyclic olefins (NHOs) and magnesium bis(hexamethyldisilazide) (Mg(HMDS)2) was used to prepare poly(propylene oxide) with a molar mass (Mn) >500 000 g mol-1, in some cases even >106 g mol-1, as determined by GPC/light scattering. This is ach...

Replication data for: "Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity"

Jul 19, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF

Emmerling, Sebastian; Ziegler, Felix; Fischer, Felix R.; Schoch, Roland; Bauer, Matthias; Plietker, Bernd; Buchmeiser, Michael; Lotsch, Bettina, 2023, "Replication data for: "Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity"", https://doi.org/10.18419/darus-2729, DaRUS, V1

Covalent organic frameworks (COFs) offer vast structural and chemical diversity enabling a wide and growing range of applications. While COFs are well-established as heterogeneous catalysts, so far, their high and ordered porosity has scarcely been utilized to its full potential...

Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs"

Jul 19, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF

Emmerling, Sebastian; Schuldt, Robin; Bette, Sebastian; Yao, Liang; Dinnebier, Robert; Kästner, Johannes; Lotsch, Bettina, 2023, "Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs"", https://doi.org/10.18419/darus-2728, DaRUS, V1

ABSTRACT: Covalent organic frameworks (COFs) with a pore size beyond 5 nm are still rarely seen in this emerging field. Besides obvious complications like the elaborated synthesis of large linkers with sufficient solubility, more subtle challenges regarding large-pore COF synthes...

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...

Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Jan 11, 2023 - Materials Design

Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/darus-3239, DaRUS, V1

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low mom...

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