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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Nov-2024 | /Supports_and_Catalysts Pt-ECN | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1903.18988715; eV | |||
| 3-Nov-2024 | /Defects C-link_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1889.17840225; eV | |||
| 3-Nov-2024 | /Defects C-cav_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1889.61849467; eV | |||
| 3-Nov-2024 | /Defects N2C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1888.96774841; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_PtCl2 Clink-N2C | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1934.01693699; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N3Clink | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1924.90487007; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N3C | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1923.71729288; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N2C | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1923.10388837; eV | |||
| 5-Nov-2024 | /N3C_vacancy_formation a5_PtCl3_N2C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1909.31107249; eV | |||
| 5-Nov-2024 | /N3C_vacancy_formation a6_PtCl3_N3C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1909.29201564; eV |
Results 77181-77190 of 104126 (Search time: 0.047 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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