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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 1_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -209.51428329; eV | |||
 | 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 2_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -207.93955631; eV | |||
 | 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -206.86067329; eV | |||
 | 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -208.79461806; eV | |||
 | 2-Jul-2025 | /scan/chem_pot_scan/chem_pot/PEAI PEAI | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -166.65062134; eV | |||
 | 2-Jul-2025 | /scan/chem_pot_scan/chem_pot/PEA PEA | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -125.61322716; eV | |||
 | 16-Jan-2026 | /slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/flat/4x4_slab/ads_1/new_fix_model/16Ov_bulk_only_2l/sampling/1ce3/sec/ce3_15/chgs/co_ads/13 13 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1483.37218451; eV | |||
| 16-Jan-2026 | /slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/flat/4x4_slab/ads_1/new_fix_model/16Ov_bulk_only_2l/sampling/1ce3/sec/ce3_15/chgs/co_ads/1 1 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1484.05158112; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/cd/0001 cd-4801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -101.59562164; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/cd/0001 cd-4602-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -92.71599024; 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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