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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/bjork_hammer/4x4_slab/1/new_fix_model/ori/sampling/1ce3/sec/ce3_16/chgs/co_ads/4 4 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1600.55747808; eV | |||
| 16-Jan-2026 | /slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/bjork_hammer/4x4_slab/1/new_fix_model/ori/sampling/1ce3/sec/ce3_16/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 | - | -1601.03801312; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/os/0001 os-37Y2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -586.45185320; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2 lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -431.68767590; eV | |||
 | 2-Jul-2025 | /Defects_222/2Ii_out/I2 I2 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -4222.34734004; eV | |||
| 19-Mar-2026 | /SiW Si01W12O40-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.26704094; Eh | |||
| 19-Mar-2026 | /SiW Si01W00O04-3H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.89670203; Eh | |||
| 19-Mar-2026 | /SiW Si00W01O04-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.79933091; Eh | |||
| 16-Jan-2026 | /slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/3d/4x4_slab/1/new_fix_model/9Ov_bulk_2_rearrange/sampling/1ce3/sec/ce3_31/chgs/chgs_2 chgs_2 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1513.71260327; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/os/0001 os-49Y6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.18871659; eV |
Results 91191-91200 of 103928 (Search time: 0.053 seconds).
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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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