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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Cd_sq_C4P2_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.86109923; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Co_sq_C4P2_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.40555942; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0_C5P1/Ru_tr_C4P0_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.79750161; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au24Ags_SH-SH_COOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 6-Sep-2024 | /BP86/W W05O19-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/W W06O20-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO-In₈O₁₀-InPd₂-configurations CO-In₈O₁₀-InPd₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -549.71680010; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO-In₈O₁₀-InPd₂-configurations CO-In₈O₁₀-InPd₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -548.77916636; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-r0304b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1750.42385395; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂ H₂-In₆O₇-InPd₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -515.40163489; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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