Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ E-H2-HSE | Zhou, Yecheng | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | 2.25934831; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-4b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.13923347; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-4a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.15370809; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-5a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.57184667; eV | |||
 | 6-May-2019 | CP-3Pd-i26 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1134.42828953; eV | |||
 | 6-May-2019 | CP-3Pd-i27 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1120.28783760; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -13.96858344; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PBE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -9.87105101; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PS | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -9.15415509; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-5b_(COFbpy-A) | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.58520037; eV |
Results 34661-34670 of 103542 (Search time: 0.021 seconds).
Discover
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
- next >