Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-6-228
This dataset derived results are published in:
Manuscript title: Stability and lifetime of diffusion-trapped oxygen in oxide-derived copper CO2 reduction electrocatalysts
Journal: Nature Catalysis
DOI: 10.1038/s41929-024-01132-5
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 6322
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 19-Apr-2024 | final_dataset_and_10_NNPs | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 21-Mar-2024 | /NNP_application/Cu2O_111_reconstitution annealing_1100K | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 21-Mar-2024 | /NNP_application/deposition 192_annealing_700K | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 21-Mar-2024 | /NNP_application/deposition 300_annealing_1100K | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 21-Mar-2024 | /NNP_application/deposition 192_annealing_1100K | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/03 20ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/13 10ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/13 16ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/13 20ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/18 16ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/18 20ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/23 16ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/23 20ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/08 10ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/08 16ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/08 20ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | | | |
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/exchange1 combine | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | | | |
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/exchange1 step1 | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | | | |
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/exchange1 step2 | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | | | |
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/exchange1 step3 | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | | | |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 6322
