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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Sep-2025 | /side_reactions sp_water | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -76.4741294; Eh | |||
 | 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_5_6 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -712.49100022; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_5_2 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -713.70790522; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_5_4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -713.09315618; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/os/0001 os-15N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -555.80207659; eV | |||
 | 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/H_ fcc | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -97.28228655; eV | |||
 | 25-Sep-2025 | /side_reactions sp_ts_formation_propanediol | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -865.080042; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_ts_rad_HFIP_change | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -789.445353; Eh | |||
| 19-Mar-2026 | /PMo P00Mo02O07-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.98114577; Eh | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_6_8 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -709.10832519; 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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