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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ru_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 | - | -616.20087931; eV | |||
| 16-Jul-2024 | /M_Fe_C_din6_s_c6/Ag_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.65847722; eV | |||
| 16-Jul-2024 | /M_Fe_C_din6_s_c6/Ag_Fe_C_din6_s_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.65851934; eV | |||
 | 4-Jul-2024 | SP_B5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) LANL2DZ GENECP | -4822.0112973; Eh | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C4H8O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -349.23596834; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C2H4O2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.28302404; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/H₂-Cu₂-Zn₅ZrOx-configurations H₂-Cu₂-Zn₅ZrOx-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.89783132; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CO-Cu₂-Zn₅ZrOx-configurations CO-Cu₂-Zn₅ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1736.48786956; eV | |||
 | 25-Jun-2024 | /Intermediates/Os/0001 CHO2_1 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Au/111 CH4 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - |
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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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