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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-dis-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1555.17531528; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-dis-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2898.54589186; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/Br_term/H2O/phonopy/disp_004 disp_004 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -14.23060238; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/Br_term/H2O/phonopy/disp_003 disp_003 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -14.23298244; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/Br_term/MOOH/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1099.51200388; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/Br_term/MOOH MOOH | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1100.97413246; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/Br_term/MO MO | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1090.13685424; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface na-m-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2693.16975805; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface na-m-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1642.97761025; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface na-m-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -855.25722646; eV |
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- 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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