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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2023 | /Li2O/111/adatom/Li+ Li+ | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.18358491; eV | |||
 | 19-Mar-2026 | /AsTaW As01Ta07W04O39-3H-iso-14526744 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.69843704; Eh | |||
 | 24-Apr-2020 | B-defect_bdef-dis | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3722.20434197; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/gas 37X1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -68.36988191; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Au_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.21733213; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ag_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.46064649; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_15/Zn_Fe_N_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.25631287; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_15/Zn_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.24143315; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ag_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.46106106; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_15/Ru_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.99962249; 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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