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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_diss_Au111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -1598.60315051; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 MC2_diss_Au111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1599.06276432; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 TDA_ads_Ag100CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1540.29252056; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 DMC_diss_Ag111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1492.27910990; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 DMC_ads_Ag111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1492.15184643; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 AgCeO2_model | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1421.65640628; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_34/Pt_S_din6_as_c2_34 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.83655990; eV | |||
| 28-Oct-2022 | /N_din4_x2_c4_c dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.15033347; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas/Solution TS_methylation_NH2 | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) | -1220.33429523; Eh | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas/Solution TS_methylation_NH | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) | -1220.32009350; Eh |
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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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