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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Feb-2023 | /OD-Cu_sites s8 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1825.76735635; eV | |||
 | 3-Feb-2023 | /Strained_Cu sCu111_-5_0_HCO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -316.14365972; eV | |||
 | 3-Feb-2023 | /Strained_Cu sCu111_+5_0_HCO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -314.65793583; eV | |||
 | 3-Feb-2023 | /OD-Cu_sites s3_HCO3_H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1877.02376128; eV | |||
 | 3-Feb-2023 | /OD-Cu_sites s3_HCO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1865.90911922; eV | |||
 | 3-Feb-2023 | /OD-Cu_sites s8_CO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1856.66411554; eV | |||
 | 3-Feb-2023 | /OD-Cu_sites s3_HCO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1873.08179015; eV | |||
 | 3-Feb-2023 | /OD-Cu_sites s7_O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1845.72574606; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-subsurf-c-ZnZrOx-2vac m2-c-ZnZrOx-vac2-ss-7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -420.45898503; eV | |||
 | 6-Nov-2023 | /interface/NEB COCO_CO+CO | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -790.82453108; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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