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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | V_Int5_2OH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int6_2OH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS1_D | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS3_OH | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 1-May-2023 | /Energy-profiles/r-TiO₂-1vac r-MF-H₂O_OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2038.13384078; eV | |||
 | 1-May-2023 | /Energy-profiles/r-TiO₂-1vac r-DFF_OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2030.55359546; eV | |||
 | 1-May-2023 | /Energy-profiles/a-TiO₂-1vac a-DFF_OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1251.16327447; eV | |||
 | 1-May-2023 | /Energy-profiles/a-TiO₂-H₂ a-TiH_OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1169.48896881; eV | |||
 | 1-May-2023 | /Energy-profiles/a-TiO₂-H₂ a-2OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1170.34940877; eV | |||
 | 29-Jan-2024 | V_Int1_C | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - |
Results 49191-49200 of 104124 (Search time: 0.028 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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