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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Oct-2022 | /N_din4_x2_c4_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.94473486; eV | |||
| 28-Oct-2022 | /N_din4_x2_c4_d sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.94477203; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_form_Au111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -1597.80502380; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 MC2_ads_Au111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1598.70980873; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 MC2_ads_Au100CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1598.65410891; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads PU1_ads_Ag_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -622.25374657; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads PU1_ads_Ag_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -673.83699880; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_34/Rh_S_din6_as_c2_34 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.68978113; eV | |||
| 28-Oct-2022 | /N_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.83548559; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_diss_Au100CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -1598.53695655; 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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