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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ni/110 C4H9N_5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET 7_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1878.1223505; Eh | |||
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i16 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1123.63494517; eV | |||
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i06 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1098.56151999; eV | |||
 | 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i05 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1091.01805478; eV | |||
 | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-T-U-1_75-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.29453185; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-c5sqrt2xsqrt2-3CO-T-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.28509987; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-c5sqrt2xsqrt2-3CO-T-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.55496610; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-6x2-10CO-6T4B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.44651233; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-6x2-10CO-6T4B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.98277858; eV |
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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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