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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/In₈O₁₀-Pd/CO₂-In₈O₁₀-Pd-configurations CO₂-In₈O₁₀-Pd-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -609.57182779; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/H₂-In₆O₇-Pd-configurations H₂-In₆O₇-Pd-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -569.01376520; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd H₂-In₆O₇-Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -569.54217172; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd CO₂-In₆O₇-Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -584.17136619; eV | |||
 | 26-Mar-2024 | SP_L1TSA6endo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1687535; Eh | |||
| 26-Mar-2024 | SP_L1TSA5endo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1377701; Eh | |||
| 26-Mar-2024 | SP_L1TSA5exo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1263298; Eh | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf4b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1754.95121257; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf6c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1755.37054898; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Pd_tr_C4S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.70647151; eV |
Results 50731-50740 of 104124 (Search time: 0.033 seconds).
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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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