Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₄ZrOx-configurations Cu₂-Zn₄ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1740.66007169; eV | |||
 | 5-Feb-2024 | /Adsorptions/ZnZrOx U-CH₃O-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.70872113; eV | |||
 | 5-Feb-2024 | /Adsorptions/ZnZrOx U-H₂-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -407.06299958; eV | |||
 | 2-May-2023 | /Adsorptions/In₂O₃-1vac H₂-In₂O₃ | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1095.56970046; eV | |||
 | 2-May-2023 | /Adsorptions/In₂O₃-1vac CO-In₂O₃ | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1102.80077183; eV | |||
 | 2-May-2023 | /Adsorptions/In₂O₃-1vac CO₂-In₂O₃ | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1111.40411656; eV | |||
 | 2-May-2023 | /Adsorptions/Pd CO₂-Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -338.72920526; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu(111) vdW-CO₂-Cu | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex | N/A | DFT | - | -269.33309113; eV | |||
 | 26-Mar-2024 | SP_L1TSB1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1015787; Eh | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂/In₂O₃-m-ZrO₂-configurations In₂O₃-m-ZrO₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2032.93443232; eV |
Results 29301-29310 of 101953 (Search time: 0.021 seconds).
Discover
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
- next >