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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2024 | TSA2c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1213.59938586; Eh | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_s/Pd_sq_C4S1_C5S1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.86952335; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_s/Au_sq_C4S1_C5S1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.03080376; eV | |||
 | 2-Mar-2023 | Bi-UiO-66-CN_cooh | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1347.85423422; eV | |||
 | 2-Mar-2023 | Bi-UiO-66-CN_oco | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1344.19732321; eV | |||
 | 2-Mar-2023 | Bi-UiO-66_ocho | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1334.63216207; eV | |||
 | 2-Mar-2023 | co_gas_phase | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -14.78071329; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuC2O4-1-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.00311552; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -598.57448729; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -598.84300136; eV |
Results 49491-49500 of 104124 (Search time: 0.029 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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