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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2025 | /termination/Sn_term/H_I_diss H_I_diss | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -810.57479532; eV | |||
 | 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/ori/sampling/1ce3/sec/ce3_31/chgs/co_ads/test_without_magmom/1 1 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1566.73143056; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/ori/sampling/1ce3/sec/ce3_31/chgs/co_ads/with_magmom/6 6 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1566.97279279; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/ori/sampling/1ce3/sec/ce3_31/chgs/co_ads/with_magmom/7 7 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1566.37236261; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/ag/111 ag-4602-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -182.08825966; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/ori/sampling/1ce3/sec/ce3_31/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1550.24147835; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-r04c05 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -470.84437363; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-r04a04c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -471.38566568; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-r04c05 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -471.46837979; eV | |||
 | 2-Jul-2025 | /termination/Sn_term/MO_O/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -818.83963731; 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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