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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N3/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -663.15807872; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -663.10466029; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_ts1/fe_n3c1_4_ts1_N1/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -660.80400934; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-Ru-C1-C6-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.46252829; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo07W05O40-1H-iso-219744051 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.42577486; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo07W05O40-0H-iso-201197088 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.48360914; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo01W10O39-3H-iso-36288000 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.66618874; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-37N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -96.27557785; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-25N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -79.96008304; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/cu/111 cu-37X3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -240.08821375; 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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