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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/7Ov_bulk_2_rearrange/sampling/1ce3/sec/ce3_14/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1533.69758137; 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/1Ov_bulk/3l_166/sampling/2ce3/sec/ce3_31_62/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1576.50954779; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/os/0001 os-49Y2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.22971482; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/os/0001 os-49Y3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.58348359; eV | |||
| 16-Jan-2026 | /slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/3d/4x4_slab/1/new_fix_model/16Ov_bulk_only_2l/sampling/1ce3/sec/ce3_61/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1459.15477542; eV | |||
| 16-Jan-2026 | /slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/3d/4x4_slab/1/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 | - | -1580.39897189; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/pd/111 pd-37Y3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -308.85633831; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2 lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -452.23567767; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2 lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -453.42166286; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -449.46224623; eV |
Results 91851-91860 of 106048 (Search time: 0.043 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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