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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2024 | SP_L2A2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1872.7245134; Eh | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx CO₂-H-Cu₂-Zn₅ZrOx-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1748.11336223; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -448.28103816; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P0/Ni_sq_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.29220494; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P0/Ir_sq_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.12334400; eV | |||
 | 2-May-2023 | /Adsorptions/m-ZrO₂ H₂-ZrO₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1823.10812751; eV | |||
 | 2-May-2023 | /Adsorptions/m-ZrO₂ CO₂-ZrO₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1840.28632183; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/111 CH4_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx vdW-CH₃O-Cu₂Zn₅ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1882.45713168; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.54273948; eV |
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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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