SFB 1333 "Molecular heterogeneous catalysis in confined geometries"

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Deposit Date: 2023

21 to 25 of 25 Results

Replication Data for: A screening of results on the decay length in concentrated electrolytes Jul 19, 2023 - SFB 1333 A3 - Schlaich group, ICP Jäger, Henrik, 2023, "Replication Data for: A screening of results on the decay length in concentrated electrolytes", https://doi.org/10.18419/darus-3551, DaRUS, V1 This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts for input generation and all analysis tools used are See the README file for more information.
Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Jun 30, 2023 - PN 3-11 Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/darus-3390, DaRUS, V1 Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in h...
Replication data of Buchmeiser group for: "Stereoselective Ring-Opening Metathesis Polymerization with Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes" Jun 27, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Buchmeiser, Michael; Probst, Patrick; Wang, Dongren; Hauser, Philipp, 2023, "Replication data of Buchmeiser group for: "Stereoselective Ring-Opening Metathesis Polymerization with Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3567, DaRUS, V1 This dataset includes NMR (nuclear magnetic resonance) data as raw data files, GPC (gel permeation chromatography) data as ASCII reports, and DSC (differential scanning calorimetry) data as PDF files of poly((+)-DCMNBE) prepared by the action of tungsten initiators W1-10 used for...
Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems May 26, 2023 - Materials Design Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/darus-3516, DaRUS, V1 Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script f...
Replication data for: "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy" Apr 26, 2023 - SFB 1333 A4 - Bruckner group Beurer, Ann-Katrin; Dieterich, Sonja; Solodenko, Helena; Kaya, Elif; Merdanoǧlu, Naǧme; Schmitz, Guido; Traa, Yvonne; Bruckner, Johanna R., 2023, "Replication data for: "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy"", https://doi.org/10.18419/darus-3348, DaRUS, V1 All primary data files of measurements and processed data of the journal article "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy", are deposited. File types wh...

Replication Data for: A screening of results on the decay length in concentrated electrolytes

Jul 19, 2023 - SFB 1333 A3 - Schlaich group, ICP

Jäger, Henrik, 2023, "Replication Data for: A screening of results on the decay length in concentrated electrolytes", https://doi.org/10.18419/darus-3551, DaRUS, V1

This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts for input generation and all analysis tools used are See the README file for more information.

Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Jun 30, 2023 - PN 3-11

Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/darus-3390, DaRUS, V1

Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in h...

Replication data of Buchmeiser group for: "Stereoselective Ring-Opening Metathesis Polymerization with Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"

Jun 27, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Buchmeiser, Michael; Probst, Patrick; Wang, Dongren; Hauser, Philipp, 2023, "Replication data of Buchmeiser group for: "Stereoselective Ring-Opening Metathesis Polymerization with Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3567, DaRUS, V1

This dataset includes NMR (nuclear magnetic resonance) data as raw data files, GPC (gel permeation chromatography) data as ASCII reports, and DSC (differential scanning calorimetry) data as PDF files of poly((+)-DCMNBE) prepared by the action of tungsten initiators W1-10 used for...

Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

May 26, 2023 - Materials Design

Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/darus-3516, DaRUS, V1

Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script f...

Replication data for: "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy"

Apr 26, 2023 - SFB 1333 A4 - Bruckner group

Beurer, Ann-Katrin; Dieterich, Sonja; Solodenko, Helena; Kaya, Elif; Merdanoǧlu, Naǧme; Schmitz, Guido; Traa, Yvonne; Bruckner, Johanna R., 2023, "Replication data for: "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy"", https://doi.org/10.18419/darus-3348, DaRUS, V1

All primary data files of measurements and processed data of the journal article "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy", are deposited. File types wh...

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