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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/aromatics2/zn/0001 zn-8612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -154.22462354; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ir/111 ir-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -478.78130529; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ir/111 ir-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -471.28441126; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ir/111 ir-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -471.54678538; eV | |||
 | 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy 0009_001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy 0009_002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy/001 001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/group4/pt/111 pt-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.69259548; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/pt/111 pt-1231-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -320.37120619; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/gas 8611 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -100.47243565; eV |
Results 86711-86720 of 103542 (Search time: 0.052 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 >