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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/16Ov_bulk_only_2l/sampling/1ce3/sec/ce3_16/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1458.24389109; 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_only_2l/sampling/1ce3/sec/ce3_30/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1577.51847683; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/os/0001 os-49Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.21775521; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2CO lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -447.76232756; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2CO lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -448.87508236; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2COCH2 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -464.51358366; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2CO freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -447.68334322; eV | |||
 | 2-Jul-2025 | /Defects_222/Ii1 Ii1 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -4219.22200785; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2COCH2 lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -464.62009204; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Amidines/Formimidamide/hollow_M5c-Oip config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1123.37329654; 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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