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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.88137808; eV | |||
![]() | 26-Nov-2025 | /sulfate_proj/Cu/100/adatom/adatom+CO+OH adatom+CO+OH | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
![]() | 19-Mar-2026 | /AsMoW As01Mo06W06O40-1H-iso-241315200 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.48722094; Eh | |||
![]() | 19-Mar-2026 | /AsMoW As01Mo06W06O40-0H-iso-19981513 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.54534583; Eh | |||
![]() | 19-Mar-2026 | /AsMoW As02Mo04W01O23-0H-iso-32 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.27908722; Eh | |||
![]() | 19-Mar-2026 | /AsMoW As01Mo04W01O19-0H-iso-33 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -7.71465492; Eh | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_017 disp_017 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.88990890; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.89225592; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_019 disp_019 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.88665128; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_020 disp_020 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.89548004; 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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