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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2025 | /System_B_without_the_silyl_group Bg | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1887.20648181; Eh | |||
 | 10-Sep-2025 | /System_B_without_the_silyl_group Bi | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -695.506817022; Eh | |||
 | 10-Sep-2025 | /System_B_without_the_silyl_group Bh | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -1170.64729402; Eh | |||
 | 10-Sep-2025 | LiI(THF)3 | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -716.518139777; Eh | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/au/111 au-8a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.93708026; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ni Ni-C1-C6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -500.39451114; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo08W04O40-2H-iso-818220 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.28734739; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo07W02O34-1H-iso-81504 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.20214211; Eh | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/antisite_defects/W_Cu_double W_Cu_double | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -43208.89567897; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/antisite_defects/W_Cu_single W_Cu_single | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -41984.68733148; 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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