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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-02-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.07968033; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-06-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.73020552; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-04-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.29205490; eV | |||
 | 30-Jun-2023 | Pd-3xN6-pristine-3xN6-6.50_10 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1972.91691444; eV | |||
 | 6-Feb-2025 | /FASnI3_Pm3m OPT | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -56.52871475; eV | |||
 | 30-Jun-2023 | Pd-3xN6-pristine-4xN6-5.54_07 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.26564361; eV | |||
 | 30-Jun-2023 | Pd-3xN6-pristine-4xN6-4.31_03 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.07563225; eV | |||
 | 30-Jun-2023 | Pd-3xN6-pristine-4xN6-5.81_08 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.34444276; eV | |||
 | 30-Jun-2023 | Pd-3xN6-pristine-4xN6-3.95_02 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.31288234; eV | |||
 | 30-Jun-2023 | Pd-3xN6-pristine-4xN6-4.97_05 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.41725810; eV |
Results 22961-22970 of 101944 (Search time: 0.013 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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