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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_8_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -355.24207736; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_8_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -356.28485282; eV | |||
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/vacancy3 step1 | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | |||
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/vacancy3 step2 | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | |||
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O 1200K_1500ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/vacancy3 combine | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | |||
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/vacancy2 step1 | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | |||
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/vacancy2 step2 | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | |||
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu2O/NEB/exchange2 step2 | 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 | - | - | - |
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