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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Apr-2025 | /Reactivity O5__sphere50-9-OCHCHCOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 8-Apr-2025 | /Reactivity O5__sphere75-0-OCHCH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 8-Apr-2025 | /Reactivity O5__sphere75-0-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy/012 012 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy/013 013 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N3/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -663.19621984; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_ts1/fe_n3c1_4_ts1_N3/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -660.91043687; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_ts1/fe_n3c1_4_ts1_N3/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -661.16420143; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N3/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -650.87194258; eV | |||
 | 14-Nov-2025 | H2Cs2O79P2Tc2W22_SP2 | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -903.816345; eV |
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- 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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