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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i14 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1114.73783993; eV | |||
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i19 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1122.66784100; eV | |||
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i15 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1115.74408186; eV | |||
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i12 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1091.53641081; eV | |||
 | 29-Nov-2021 | /Profiles/Co-In2O3 Co-In₂O₃-i25 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1115.22762523; eV | |||
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i23 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1115.72334715; eV | |||
 | 29-Nov-2021 | /Profiles/Co-In2O3 Co-In₂O₃-i32 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1115.65830827; eV | |||
 | 29-Nov-2021 | /Profiles/Co-In2O3 Co-In₂O₃-i23 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1116.18482594; eV | |||
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i09 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1098.87650860; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-c5sqrt2xsqrt2-3CO-BT-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.78312020; eV |
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- 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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