Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1670.34146737; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1922.61468954; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1703.46777179; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1311.03435596; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -537.71983888; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1228.13378097; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -640.91081151; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -884.22816242; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -965.37141752; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1324.79614845; eV |
Results 101761-101770 of 103529 (Search time: 0.051 seconds).
Discover
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
- next >