DaRUS

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Subject: Chemistry Funding Information Agency: European Commission Deposit Date: 2023

1 to 4 of 4 Results

Electrocatalytic proton reduction: Metal based fused diporphyrins with proton relays for efficient catalysis Jun 4, 2024 - MSCA MC-FMP-ECAT-894082 Singha Hazari, Arijit; Chandra, Shubhadeep; Song, Qian; Hunger, David; Neuman, Nicolas; van Slageren, Joris; Klemm, Elias; Sarkar, Biprajit; Kar, Sanjib, 2024, "Electrocatalytic proton reduction: Metal based fused diporphyrins with proton relays for efficient catalysis", https://doi.org/10.18419/darus-3360, DaRUS, V1 This project deals with the use of metal-based fused diporphyrins as electrocatalysts for HER reduction. The objectives of the proposed work are as follows: Synthesis of metal complexes (Cu, Ni) of substituted free base monoporphyrin derivatives bearing hydrophilic groups at the...
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...
Molecular simulation scripts for slit nanopores with tunable hydrophilicity Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1 GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file.
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...

Electrocatalytic proton reduction: Metal based fused diporphyrins with proton relays for efficient catalysis

Jun 4, 2024 - MSCA MC-FMP-ECAT-894082

Singha Hazari, Arijit; Chandra, Shubhadeep; Song, Qian; Hunger, David; Neuman, Nicolas; van Slageren, Joris; Klemm, Elias; Sarkar, Biprajit; Kar, Sanjib, 2024, "Electrocatalytic proton reduction: Metal based fused diporphyrins with proton relays for efficient catalysis", https://doi.org/10.18419/darus-3360, DaRUS, V1

This project deals with the use of metal-based fused diporphyrins as electrocatalysts for HER reduction. The objectives of the proposed work are as follows: Synthesis of metal complexes (Cu, Ni) of substituted free base monoporphyrin derivatives bearing hydrophilic groups at the...

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...

Molecular simulation scripts for slit nanopores with tunable hydrophilicity

Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model

Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1

GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file.

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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