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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_02/Cu_Fe_N_din6_s_c2_02 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.67132457; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c1_1/Au_Fe_N_din6_as_c1_1 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -631.05779030; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c1_1/Au_Fe_N_din6_as_c1_1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -631.01284459; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/os/0001 os-4bN7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.98545487; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ag/111 ag-8a01-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -235.43022133; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/pt/111 pt-25X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.05262436; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_02/Ag_Fe_N_din6_s_c2_02 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -609.90467921; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo07W04O39-1H-iso-14637890 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.29427688; Eh | |||
| 19-Mar-2026 | /AsMoW As02Mo04W01O23-2H-iso-33 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.25635746; Eh | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -386.94498185; 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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