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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2021 | /Lattice-incorporations/Bulk Pt-Oh | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -446.70482005; eV | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3158.82664783; Eh | |||
 | 29-Nov-2021 | /Lattice-incorporations/Surface Pt-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1095.95638435; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ag-4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.42844472; eV | |||
 | 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i35 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1113.14861772; eV | |||
 | 29-Nov-2021 | /References/Bulk-metals Ni-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -21.86695948; eV | |||
 | 29-Nov-2021 | /References CO | Morales-Vidal, Jordi | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -14.77970402; eV | |||
 | 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i19 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1121.88087195; eV | |||
 | 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i34 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1114.26800079; eV | |||
 | 29-Nov-2021 | /Profiles/Ag-In2O3 Ag-In₂O₃-i20 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1119.93224919; 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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